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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:14 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029408

Secondary Accession Numbers

HMDB29408

Metabolite Identification

Common Name

Betanin

Description

Betanin belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots. Betanin has been detected, but not quantified in, several different foods, such as sweet bays (Laurus nobilis), sea-buckthornberries (Hippophae rhamnoides), fennels (Foeniculum vulgare), yautia (Xanthosoma sagittifolium), and malus (crab apple). This could make betanin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Betanin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241215012D          

 39 42  0  0  0  0            999 V2000
    2.1737   -2.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -2.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -3.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -1.0557    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4222   -0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -1.0143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7658   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    1.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -2.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -2.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -2.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -3.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    2.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    3.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    2.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  CHG  2  12  -1  17   1
M  END

HMDB0249156
     RDKit          3D
Betalains
 65 68  0  0  0  0  0  0  0  0999 V2000
   -8.7988   -2.6979    1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8361   -1.9975    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0092   -1.8498   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6359   -1.3386   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4555   -1.4449    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736   -0.7632   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160   -0.9610    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -0.3305   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -0.5116    0.4172 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4856    0.0424    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406    1.1410   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    1.4711   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    2.5888   -1.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.7168   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.1403   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982    0.5817   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.1975   -1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140   -0.4117   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    0.1965   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9393   -0.4045   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -0.4627    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700   -1.6249    1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6969    0.7732    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363    0.3622    2.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    1.5609    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    2.6237   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -0.3690    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -0.6833    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -1.7876    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -1.3423    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -0.4882    2.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -0.0212    3.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -0.1928    3.2837 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.2923    0.1222   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    0.5059   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0841    1.7785   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099    1.8372   -0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012    2.9010   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6626   -0.5407   -1.6071 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9009   -2.2090   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3708   -2.0326    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0645   -1.6050    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    0.3185   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    1.7466   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.8918   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -0.2977    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234   -1.4814   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932    0.0261   -2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789    1.2935   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    0.2541   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140   -0.6124    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -2.4199    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976    1.4283    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9714    1.9898    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380    2.8607   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -0.9801    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -1.8678    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -2.7319    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -2.2297    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261   -0.3150   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    1.0983   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    0.7107   -2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275    3.4870   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4388   -0.7663   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  6 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35 39  1  0
 39  4  1  0
 30  9  1  0
 28 10  1  0
 25 16  1  0
  3 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 38 64  1  0
 39 65  1  0
M  CHG  2   9   1  33  -1
M  END


  Mrv0541 02241215012D          

 39 42  0  0  0  0            999 V2000
    2.1737   -2.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -2.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7472    1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    1.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5526    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    2.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    3.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1861    2.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  CHG  2  12  -1  17   1
M  END
> <DATABASE_ID>
HMDB0029408

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)

> <INCHI_KEY>
DHHFDKNIEVKVKS-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O13

> <MOLECULAR_WEIGHT>
550.4688

> <EXACT_MASS>
550.143488928

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
52.966166669239726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-5.378662464471747

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1284583316632983

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4553895880973071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395365880728

> <JCHEM_POLAR_SURFACE_AREA>
249.37999999999997

> <JCHEM_REFRACTIVITY>
149.70580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249156
     RDKit          3D
Betalains
 65 68  0  0  0  0  0  0  0  0999 V2000
   -8.7988   -2.6979    1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8361   -1.9975    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0092   -1.8498   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6359   -1.3386   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4555   -1.4449    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736   -0.7632   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160   -0.9610    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -0.3305   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -0.5116    0.4172 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4856    0.0424    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406    1.1410   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    1.4711   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    2.5888   -1.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.7168   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.1403   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982    0.5817   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.1975   -1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140   -0.4117   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    0.1965   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9393   -0.4045   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -0.4627    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700   -1.6249    1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6969    0.7732    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363    0.3622    2.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    1.5609    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    2.6237   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -0.3690    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -0.6833    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -1.7876    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -1.3423    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -0.4882    2.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -0.0212    3.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -0.1928    3.2837 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.2923    0.1222   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    0.5059   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0841    1.7785   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099    1.8372   -0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012    2.9010   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6626   -0.5407   -1.6071 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9009   -2.2090   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3708   -2.0326    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0645   -1.6050    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    0.3185   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    1.7466   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.8918   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -0.2977    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234   -1.4814   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932    0.0261   -2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789    1.2935   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    0.2541   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140   -0.6124    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -2.4199    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976    1.4283    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099    1.1268    3.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    1.9898    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380    2.8607   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -0.9801    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -1.8678    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -2.7319    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -2.2297    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261   -0.3150   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    1.0983   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    0.7107   -2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275    3.4870   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4388   -0.7663   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  6 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35 39  1  0
 39  4  1  0
 30  9  1  0
 28 10  1  0
 25 16  1  0
  3 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 38 64  1  0
 39 65  1  0
M  CHG  2   9   1  33  -1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.058  -4.599   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.362  -3.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.893  -3.053   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.966  -4.367   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.503  -3.903   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.816  -4.676   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.207  -3.903   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.521  -4.676   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.681  -5.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.067  -5.990   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.681  -6.686   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.367  -1.971   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0      -4.521  -1.584   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.207  -2.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.816  -1.584   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.503  -2.357   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.966  -1.893   0.000  0.00  0.00           N+1
HETATM   18  C   UNK     0       1.429  -0.348   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.898  -0.039   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.439   1.429   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.908   1.739   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.449   3.207   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.995   3.517   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.000   2.434   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.067  -4.676   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.840  -4.676   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.227  -4.058   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.000  -4.058   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.000  -5.372   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.227  -5.372   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.840  -5.990   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.227  -6.686   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.357   2.589   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.898   4.058   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.444   4.367   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       2.357   6.686   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.816   5.217   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.347   4.908   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.458   4.985   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10                                                            
CONECT   12    2                                                            
CONECT   13   14                                                            
CONECT   14    7   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16    5   15   17                                                  
CONECT   17    3   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24   39                                                  
CONECT   24   23                                                            
CONECT   25    9   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   26   29   31                                                  
CONECT   31   10   30   32                                                  
CONECT   32   31                                                            
CONECT   33   20   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   22   34                                                       
CONECT   36   37                                                            
CONECT   37   34   36   38                                                  
CONECT   38   37                                                            
CONECT   39   23                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0029408
HETATM    1  O1  UNL     1      -9.274   0.576   1.673  1.00  0.00           O  
HETATM    2  C1  UNL     1      -9.061   0.223   0.489  1.00  0.00           C  
HETATM    3  O2  UNL     1     -10.126   0.149  -0.397  1.00  0.00           O  
HETATM    4  C2  UNL     1      -7.695  -0.103   0.063  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.732  -0.006   0.977  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.320  -0.338   0.557  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.326   0.002   1.267  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.938  -0.086   1.245  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.978  -0.412   0.502  1.00  0.00           N1+
HETATM   10  C7  UNL     1      -0.551  -0.384   0.862  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.070  -0.600   2.072  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.437  -0.551   2.213  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.031  -0.775   3.457  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.200  -0.274   1.085  1.00  0.00           C  
HETATM   15  O4  UNL     1       3.560  -0.235   1.271  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.545   0.023   0.299  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.354  -1.095   0.238  1.00  0.00           O  
HETATM   18  C12 UNL     1       6.688  -0.878   0.058  1.00  0.00           C  
HETATM   19  C13 UNL     1       7.030  -0.489  -1.378  1.00  0.00           C  
HETATM   20  O6  UNL     1       8.397  -0.272  -1.523  1.00  0.00           O  
HETATM   21  C14 UNL     1       7.338   0.029   1.052  1.00  0.00           C  
HETATM   22  O7  UNL     1       8.427   0.684   0.484  1.00  0.00           O  
HETATM   23  C15 UNL     1       6.400   1.042   1.660  1.00  0.00           C  
HETATM   24  O8  UNL     1       7.010   2.242   1.935  1.00  0.00           O  
HETATM   25  C16 UNL     1       5.266   1.288   0.700  1.00  0.00           C  
HETATM   26  O9  UNL     1       4.328   2.081   1.404  1.00  0.00           O  
HETATM   27  C17 UNL     1       1.557  -0.061  -0.117  1.00  0.00           C  
HETATM   28  C18 UNL     1       0.197  -0.109  -0.256  1.00  0.00           C  
HETATM   29  C19 UNL     1      -0.741   0.077  -1.349  1.00  0.00           C  
HETATM   30  C20 UNL     1      -2.007  -0.737  -0.863  1.00  0.00           C  
HETATM   31  C21 UNL     1      -1.614  -2.150  -1.160  1.00  0.00           C  
HETATM   32  O10 UNL     1      -1.412  -2.973  -0.236  1.00  0.00           O  
HETATM   33  O11 UNL     1      -1.469  -2.569  -2.461  1.00  0.00           O1-
HETATM   34  C22 UNL     1      -5.272  -1.179  -0.621  1.00  0.00           C  
HETATM   35  C23 UNL     1      -6.029  -0.405  -1.723  1.00  0.00           C  
HETATM   36  C24 UNL     1      -5.705   1.036  -1.659  1.00  0.00           C  
HETATM   37  O12 UNL     1      -6.577   1.872  -1.244  1.00  0.00           O  
HETATM   38  O13 UNL     1      -4.499   1.608  -2.019  1.00  0.00           O  
HETATM   39  N2  UNL     1      -7.436  -0.499  -1.284  1.00  0.00           N  
HETATM   40  H1  UNL     1     -10.428   0.993  -0.899  1.00  0.00           H  
HETATM   41  H2  UNL     1      -6.870   0.297   1.994  1.00  0.00           H  
HETATM   42  H3  UNL     1      -4.683   0.593   2.233  1.00  0.00           H  
HETATM   43  H4  UNL     1      -2.491   0.233   2.291  1.00  0.00           H  
HETATM   44  H5  UNL     1      -0.535  -0.818   2.958  1.00  0.00           H  
HETATM   45  H6  UNL     1       3.038  -0.735   3.539  1.00  0.00           H  
HETATM   46  H7  UNL     1       4.135   0.207  -0.703  1.00  0.00           H  
HETATM   47  H8  UNL     1       7.177  -1.893   0.179  1.00  0.00           H  
HETATM   48  H9  UNL     1       6.406   0.344  -1.754  1.00  0.00           H  
HETATM   49  H10 UNL     1       6.798  -1.352  -2.070  1.00  0.00           H  
HETATM   50  H11 UNL     1       8.620   0.544  -2.026  1.00  0.00           H  
HETATM   51  H12 UNL     1       7.739  -0.574   1.893  1.00  0.00           H  
HETATM   52  H13 UNL     1       9.013   1.041   1.196  1.00  0.00           H  
HETATM   53  H14 UNL     1       5.947   0.642   2.596  1.00  0.00           H  
HETATM   54  H15 UNL     1       6.553   3.020   1.488  1.00  0.00           H  
HETATM   55  H16 UNL     1       5.565   1.916  -0.161  1.00  0.00           H  
HETATM   56  H17 UNL     1       3.660   2.468   0.792  1.00  0.00           H  
HETATM   57  H18 UNL     1       2.151   0.157  -1.005  1.00  0.00           H  
HETATM   58  H19 UNL     1      -0.461  -0.298  -2.320  1.00  0.00           H  
HETATM   59  H20 UNL     1      -1.160   1.128  -1.392  1.00  0.00           H  
HETATM   60  H21 UNL     1      -2.822  -0.384  -1.489  1.00  0.00           H  
HETATM   61  H22 UNL     1      -6.046  -2.072  -0.430  1.00  0.00           H  
HETATM   62  H23 UNL     1      -4.412  -1.703  -0.931  1.00  0.00           H  
HETATM   63  H24 UNL     1      -5.870  -0.865  -2.702  1.00  0.00           H  
HETATM   64  H25 UNL     1      -3.935   2.184  -1.405  1.00  0.00           H  
HETATM   65  H26 UNL     1      -8.159  -0.825  -1.912  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   40
CONECT    4    5    5   39
CONECT    5    6   41
CONECT    6    7    7   34
CONECT    7    8   42
CONECT    8    9    9   43
CONECT    9   10   30
CONECT   10   11   11   28
CONECT   11   12   44
CONECT   12   13   14   14
CONECT   13   45
CONECT   14   15   27
CONECT   15   16
CONECT   16   17   25   46
CONECT   17   18
CONECT   18   19   21   47
CONECT   19   20   48   49
CONECT   20   50
CONECT   21   22   23   51
CONECT   22   52
CONECT   23   24   25   53
CONECT   24   54
CONECT   25   26   55
CONECT   26   56
CONECT   27   28   28   57
CONECT   28   29
CONECT   29   30   58   59
CONECT   30   31   60
CONECT   31   32   32   33
CONECT   34   35   61   62
CONECT   35   36   39   63
CONECT   36   37   37   38
CONECT   38   64
CONECT   39   65
END

HMDB0249156
     RDKit          3D
Betalains
 65 68  0  0  0  0  0  0  0  0999 V2000
   -8.7988   -2.6979    1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8361   -1.9975    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0092   -1.8498   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6359   -1.3386   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4555   -1.4449    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736   -0.7632   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160   -0.9610    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -0.3305   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -0.5116    0.4172 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4856    0.0424    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406    1.1410   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    1.4711   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    2.5888   -1.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.7168   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.1403   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982    0.5817   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.1975   -1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140   -0.4117   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    0.1965   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9393   -0.4045   -1.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -0.4627    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700   -1.6249    1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6969    0.7732    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363    0.3622    2.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    1.5609    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    2.6237   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -0.3690    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -0.6833    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -1.7876    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -1.3423    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -0.4882    2.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -0.0212    3.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -0.1928    3.2837 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.2923    0.1222   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    0.5059   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0841    1.7785   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099    1.8372   -0.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012    2.9010   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6626   -0.5407   -1.6071 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9009   -2.2090   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3708   -2.0326    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0645   -1.6050    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    0.3185   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    1.7466   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.8918   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -0.2977    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234   -1.4814   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932    0.0261   -2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789    1.2935   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    0.2541   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140   -0.6124    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -2.4199    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976    1.4283    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099    1.1268    3.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    1.9898    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380    2.8607   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -0.9801    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -1.8678    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -2.7319    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -2.2297    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261   -0.3150   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    1.0983   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    0.7107   -2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275    3.4870   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4388   -0.7663   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  6 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35 39  1  0
 39  4  1  0
 30  9  1  0
 28 10  1  0
 25 16  1  0
  3 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 38 64  1  0
 39 65  1  0
M  CHG  2   9   1  33  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Betanine	HMDB
e162	HMDB
Phytolaccanin	HMDB
Betalain pigments	MeSH, HMDB
2-Carboxy-1-[2-(2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olic acid	Generator

Chemical Formula

C₂₄H₂₆N₂O₁₃

Average Molecular Weight

550.4688

Monoisotopic Molecular Weight

550.143488928

IUPAC Name

(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

Traditional Name

(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

CAS Registry Number

7659-95-2

SMILES

OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)

InChI Key

DHHFDKNIEVKVKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Betalains

Sub Class

Betacyanins and derivatives

Direct Parent

Betacyanins and derivatives

Alternative Parents

Substituents

Betacyanin
Phenolic glycoside
Hexose monosaccharide
Indolecarboxylic acid
Indolecarboxylic acid derivative
O-glycosyl compound
Glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Tetrahydropyridine
Oxane
Monosaccharide
Benzenoid
Hydropyridine
Amino acid
Carboxylic acid salt
Secondary alcohol
Amino acid or derivatives
Shiff base
Acetal
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enamine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic salt
Carbonyl group
Alcohol
Organic zwitterion
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB29408)

Food

Vegetable

Root vegetable

Red beetroot (FooDB: FOOD00264)
Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Swiss chard (FooDB: FOOD00237)
Spinach (FooDB: FOOD00178)

Fruit

Tropical fruit

Prickly pear (FooDB: FOOD00440)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Pigment (HMDB: HMDB29408)
Pigment (HMDB: HMDB29408)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.5 g/L	ALOGPS
logP	0.21	ALOGPS
logP	-5.4	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	1.46	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	149.71 m³·mol⁻¹	ChemAxon
Polarizability	52.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.076	30932474
DeepCCS	[M-H]-	204.228	30932474
DeepCCS	[M-2H]-	237.468	30932474
DeepCCS	[M+Na]+	211.816	30932474
AllCCS	[M+H]+	218.6	32859911
AllCCS	[M+H-H2O]+	217.3	32859911
AllCCS	[M+NH4]+	219.8	32859911
AllCCS	[M+Na]+	220.1	32859911
AllCCS	[M-H]-	212.7	32859911
AllCCS	[M+Na-2H]-	213.4	32859911
AllCCS	[M+HCOO]-	214.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.13 minutes	32390414
Predicted by Siyang on May 30, 2022	12.2863 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.03 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	334.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Betanin	OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O	6772.7	Standard polar	33892256
Betanin	OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O	3292.3	Standard non polar	33892256
Betanin	OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O	5211.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Betanin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4929.9	Semi standard non polar	33892256
Betanin,1TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	4937.8	Semi standard non polar	33892256
Betanin,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4876.4	Semi standard non polar	33892256
Betanin,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4875.0	Semi standard non polar	33892256
Betanin,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)OC(CO)C(O)C1O	4921.1	Semi standard non polar	33892256
Betanin,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C1O	4899.0	Semi standard non polar	33892256
Betanin,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O	4908.1	Semi standard non polar	33892256
Betanin,1TMS,isomer #8	C[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC1C(=O)O	4861.9	Semi standard non polar	33892256
Betanin,1TMS,isomer #8	C[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC1C(=O)O	4296.8	Standard non polar	33892256
Betanin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4858.8	Semi standard non polar	33892256
Betanin,2TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	4864.1	Semi standard non polar	33892256
Betanin,2TMS,isomer #11	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4815.4	Semi standard non polar	33892256
Betanin,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4818.2	Semi standard non polar	33892256
Betanin,2TMS,isomer #13	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	4792.7	Semi standard non polar	33892256
Betanin,2TMS,isomer #13	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	4322.8	Standard non polar	33892256
Betanin,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4789.3	Semi standard non polar	33892256
Betanin,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4768.8	Semi standard non polar	33892256
Betanin,2TMS,isomer #16	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4800.0	Semi standard non polar	33892256
Betanin,2TMS,isomer #17	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	4767.0	Semi standard non polar	33892256
Betanin,2TMS,isomer #18	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4731.6	Semi standard non polar	33892256
Betanin,2TMS,isomer #18	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4343.4	Standard non polar	33892256
Betanin,2TMS,isomer #19	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4787.2	Semi standard non polar	33892256
Betanin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4790.3	Semi standard non polar	33892256
Betanin,2TMS,isomer #20	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4770.9	Semi standard non polar	33892256
Betanin,2TMS,isomer #21	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4799.3	Semi standard non polar	33892256
Betanin,2TMS,isomer #22	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4743.7	Semi standard non polar	33892256
Betanin,2TMS,isomer #22	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4341.6	Standard non polar	33892256
Betanin,2TMS,isomer #23	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C1O	4847.1	Semi standard non polar	33892256
Betanin,2TMS,isomer #24	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)OC(CO)C(O)C1O[Si](C)(C)C	4850.7	Semi standard non polar	33892256
Betanin,2TMS,isomer #25	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)OC(CO)C(O)C1O	4799.0	Semi standard non polar	33892256
Betanin,2TMS,isomer #25	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)OC(CO)C(O)C1O	4325.6	Standard non polar	33892256
Betanin,2TMS,isomer #26	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O[Si](C)(C)C	4831.9	Semi standard non polar	33892256
Betanin,2TMS,isomer #27	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C1O	4772.7	Semi standard non polar	33892256
Betanin,2TMS,isomer #27	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C1O	4295.2	Standard non polar	33892256
Betanin,2TMS,isomer #28	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O	4791.2	Semi standard non polar	33892256
Betanin,2TMS,isomer #28	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O	4297.1	Standard non polar	33892256
Betanin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4809.0	Semi standard non polar	33892256
Betanin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4861.1	Semi standard non polar	33892256
Betanin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4836.4	Semi standard non polar	33892256
Betanin,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4850.0	Semi standard non polar	33892256
Betanin,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4785.9	Semi standard non polar	33892256
Betanin,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4363.5	Standard non polar	33892256
Betanin,2TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	4852.8	Semi standard non polar	33892256
Betanin,2TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	4836.7	Semi standard non polar	33892256
Betanin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4705.7	Semi standard non polar	33892256
Betanin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4709.4	Semi standard non polar	33892256
Betanin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4649.3	Semi standard non polar	33892256
Betanin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4414.2	Standard non polar	33892256
Betanin,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4744.4	Semi standard non polar	33892256
Betanin,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4715.8	Semi standard non polar	33892256
Betanin,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4739.1	Semi standard non polar	33892256
Betanin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4680.3	Semi standard non polar	33892256
Betanin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4371.6	Standard non polar	33892256
Betanin,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4797.1	Semi standard non polar	33892256
Betanin,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4802.8	Semi standard non polar	33892256
Betanin,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4765.4	Semi standard non polar	33892256
Betanin,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4345.1	Standard non polar	33892256
Betanin,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4780.2	Semi standard non polar	33892256
Betanin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4734.5	Semi standard non polar	33892256
Betanin,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4741.9	Semi standard non polar	33892256
Betanin,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4317.7	Standard non polar	33892256
Betanin,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4759.6	Semi standard non polar	33892256
Betanin,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4318.9	Standard non polar	33892256
Betanin,3TMS,isomer #22	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	4776.2	Semi standard non polar	33892256
Betanin,3TMS,isomer #23	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	4799.4	Semi standard non polar	33892256
Betanin,3TMS,isomer #24	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4717.7	Semi standard non polar	33892256
Betanin,3TMS,isomer #25	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4736.4	Semi standard non polar	33892256
Betanin,3TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	4738.9	Semi standard non polar	33892256
Betanin,3TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	4281.0	Standard non polar	33892256
Betanin,3TMS,isomer #27	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	4798.8	Semi standard non polar	33892256
Betanin,3TMS,isomer #28	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4694.6	Semi standard non polar	33892256
Betanin,3TMS,isomer #29	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4710.4	Semi standard non polar	33892256
Betanin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4809.8	Semi standard non polar	33892256
Betanin,3TMS,isomer #30	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	4716.3	Semi standard non polar	33892256
Betanin,3TMS,isomer #30	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	4274.6	Standard non polar	33892256
Betanin,3TMS,isomer #31	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4732.6	Semi standard non polar	33892256
Betanin,3TMS,isomer #32	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4748.3	Semi standard non polar	33892256
Betanin,3TMS,isomer #33	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	4745.5	Semi standard non polar	33892256
Betanin,3TMS,isomer #33	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	4321.7	Standard non polar	33892256
Betanin,3TMS,isomer #34	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	4691.8	Semi standard non polar	33892256
Betanin,3TMS,isomer #35	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4662.9	Semi standard non polar	33892256
Betanin,3TMS,isomer #35	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4335.0	Standard non polar	33892256
Betanin,3TMS,isomer #36	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4689.9	Semi standard non polar	33892256
Betanin,3TMS,isomer #36	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4341.2	Standard non polar	33892256
Betanin,3TMS,isomer #37	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4685.5	Semi standard non polar	33892256
Betanin,3TMS,isomer #38	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4706.0	Semi standard non polar	33892256
Betanin,3TMS,isomer #39	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	4659.6	Semi standard non polar	33892256
Betanin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4776.0	Semi standard non polar	33892256
Betanin,3TMS,isomer #40	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4657.9	Semi standard non polar	33892256
Betanin,3TMS,isomer #40	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4313.7	Standard non polar	33892256
Betanin,3TMS,isomer #41	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4708.5	Semi standard non polar	33892256
Betanin,3TMS,isomer #42	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	4648.1	Semi standard non polar	33892256
Betanin,3TMS,isomer #43	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4638.1	Semi standard non polar	33892256
Betanin,3TMS,isomer #43	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4307.4	Standard non polar	33892256
Betanin,3TMS,isomer #44	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	4662.9	Semi standard non polar	33892256
Betanin,3TMS,isomer #45	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4662.9	Semi standard non polar	33892256
Betanin,3TMS,isomer #45	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4347.2	Standard non polar	33892256
Betanin,3TMS,isomer #46	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4628.3	Semi standard non polar	33892256
Betanin,3TMS,isomer #46	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4388.8	Standard non polar	33892256
Betanin,3TMS,isomer #47	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4704.0	Semi standard non polar	33892256
Betanin,3TMS,isomer #48	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4724.0	Semi standard non polar	33892256
Betanin,3TMS,isomer #49	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4684.2	Semi standard non polar	33892256
Betanin,3TMS,isomer #49	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4319.3	Standard non polar	33892256
Betanin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4799.2	Semi standard non polar	33892256
Betanin,3TMS,isomer #50	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4723.9	Semi standard non polar	33892256
Betanin,3TMS,isomer #51	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4662.8	Semi standard non polar	33892256
Betanin,3TMS,isomer #51	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4310.9	Standard non polar	33892256
Betanin,3TMS,isomer #52	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4691.1	Semi standard non polar	33892256
Betanin,3TMS,isomer #52	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4350.4	Standard non polar	33892256
Betanin,3TMS,isomer #53	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4806.7	Semi standard non polar	33892256
Betanin,3TMS,isomer #54	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C1O	4751.7	Semi standard non polar	33892256
Betanin,3TMS,isomer #54	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C1O	4302.7	Standard non polar	33892256
Betanin,3TMS,isomer #55	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)OC(CO)C(O)C1O[Si](C)(C)C	4758.5	Semi standard non polar	33892256
Betanin,3TMS,isomer #55	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)OC(CO)C(O)C1O[Si](C)(C)C	4284.3	Standard non polar	33892256
Betanin,3TMS,isomer #56	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O[Si](C)(C)C	4735.9	Semi standard non polar	33892256
Betanin,3TMS,isomer #56	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O[Si](C)(C)C	4261.4	Standard non polar	33892256
Betanin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4731.3	Semi standard non polar	33892256
Betanin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4341.9	Standard non polar	33892256
Betanin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4648.1	Semi standard non polar	33892256
Betanin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4712.6	Semi standard non polar	33892256
Betanin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4681.3	Semi standard non polar	33892256
Betanin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4572.5	Semi standard non polar	33892256
Betanin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4750.8	Semi standard non polar	33892256
Betanin,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4761.2	Semi standard non polar	33892256
Betanin,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4682.6	Semi standard non polar	33892256
Betanin,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4312.9	Standard non polar	33892256
Betanin,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4738.5	Semi standard non polar	33892256
Betanin,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4660.3	Semi standard non polar	33892256
Betanin,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4276.4	Standard non polar	33892256
Betanin,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4678.5	Semi standard non polar	33892256
Betanin,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4279.8	Standard non polar	33892256
Betanin,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4568.5	Semi standard non polar	33892256
Betanin,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4557.9	Semi standard non polar	33892256
Betanin,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4567.2	Semi standard non polar	33892256
Betanin,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4545.7	Semi standard non polar	33892256
Betanin,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4419.9	Standard non polar	33892256
Betanin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4652.1	Semi standard non polar	33892256
Betanin,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4630.1	Semi standard non polar	33892256
Betanin,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4641.0	Semi standard non polar	33892256
Betanin,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4602.1	Semi standard non polar	33892256
Betanin,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4386.1	Standard non polar	33892256
Betanin,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4617.8	Semi standard non polar	33892256
Betanin,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4588.5	Semi standard non polar	33892256
Betanin,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4357.3	Standard non polar	33892256
Betanin,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4596.6	Semi standard non polar	33892256
Betanin,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4360.7	Standard non polar	33892256
Betanin,4TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4658.6	Semi standard non polar	33892256
Betanin,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4671.6	Semi standard non polar	33892256
Betanin,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4635.2	Semi standard non polar	33892256
Betanin,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4349.2	Standard non polar	33892256
Betanin,4TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4650.6	Semi standard non polar	33892256
Betanin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4607.6	Semi standard non polar	33892256
Betanin,4TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4609.1	Semi standard non polar	33892256
Betanin,4TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4317.9	Standard non polar	33892256
Betanin,4TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4627.2	Semi standard non polar	33892256
Betanin,4TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4323.5	Standard non polar	33892256
Betanin,4TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4769.5	Semi standard non polar	33892256
Betanin,4TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4704.4	Semi standard non polar	33892256
Betanin,4TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4277.5	Standard non polar	33892256
Betanin,4TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4713.3	Semi standard non polar	33892256
Betanin,4TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4313.5	Standard non polar	33892256
Betanin,4TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4690.9	Semi standard non polar	33892256
Betanin,4TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4262.4	Standard non polar	33892256
Betanin,4TMS,isomer #36	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	4749.9	Semi standard non polar	33892256
Betanin,4TMS,isomer #37	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4623.8	Semi standard non polar	33892256
Betanin,4TMS,isomer #38	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4646.2	Semi standard non polar	33892256
Betanin,4TMS,isomer #39	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	4652.8	Semi standard non polar	33892256
Betanin,4TMS,isomer #39	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	4227.3	Standard non polar	33892256
Betanin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4639.8	Semi standard non polar	33892256
Betanin,4TMS,isomer #40	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4649.8	Semi standard non polar	33892256
Betanin,4TMS,isomer #41	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4671.8	Semi standard non polar	33892256
Betanin,4TMS,isomer #42	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	4666.7	Semi standard non polar	33892256
Betanin,4TMS,isomer #42	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	4276.3	Standard non polar	33892256
Betanin,4TMS,isomer #43	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	4604.8	Semi standard non polar	33892256
Betanin,4TMS,isomer #44	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4604.5	Semi standard non polar	33892256
Betanin,4TMS,isomer #44	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4282.4	Standard non polar	33892256
Betanin,4TMS,isomer #45	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4619.6	Semi standard non polar	33892256
Betanin,4TMS,isomer #45	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4296.7	Standard non polar	33892256
Betanin,4TMS,isomer #46	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4640.9	Semi standard non polar	33892256
Betanin,4TMS,isomer #47	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4662.5	Semi standard non polar	33892256
Betanin,4TMS,isomer #48	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	4672.5	Semi standard non polar	33892256
Betanin,4TMS,isomer #48	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	4254.3	Standard non polar	33892256
Betanin,4TMS,isomer #49	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	4588.8	Semi standard non polar	33892256
Betanin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4580.7	Semi standard non polar	33892256
Betanin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4378.9	Standard non polar	33892256
Betanin,4TMS,isomer #50	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4582.9	Semi standard non polar	33892256
Betanin,4TMS,isomer #50	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4276.0	Standard non polar	33892256
Betanin,4TMS,isomer #51	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4596.1	Semi standard non polar	33892256
Betanin,4TMS,isomer #51	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4287.3	Standard non polar	33892256
Betanin,4TMS,isomer #52	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	4609.2	Semi standard non polar	33892256
Betanin,4TMS,isomer #53	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4602.8	Semi standard non polar	33892256
Betanin,4TMS,isomer #53	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4323.8	Standard non polar	33892256
Betanin,4TMS,isomer #54	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4620.5	Semi standard non polar	33892256
Betanin,4TMS,isomer #54	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4337.5	Standard non polar	33892256
Betanin,4TMS,isomer #55	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4574.9	Semi standard non polar	33892256
Betanin,4TMS,isomer #55	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4368.0	Standard non polar	33892256
Betanin,4TMS,isomer #56	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	4641.7	Semi standard non polar	33892256
Betanin,4TMS,isomer #57	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	4574.8	Semi standard non polar	33892256
Betanin,4TMS,isomer #58	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4586.4	Semi standard non polar	33892256
Betanin,4TMS,isomer #58	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4266.7	Standard non polar	33892256
Betanin,4TMS,isomer #59	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	4586.6	Semi standard non polar	33892256
Betanin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C(O)C1O	4681.7	Semi standard non polar	33892256
Betanin,4TMS,isomer #60	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4600.8	Semi standard non polar	33892256
Betanin,4TMS,isomer #60	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4310.6	Standard non polar	33892256
Betanin,4TMS,isomer #61	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4559.1	Semi standard non polar	33892256
Betanin,4TMS,isomer #61	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4349.8	Standard non polar	33892256
Betanin,4TMS,isomer #62	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1	4586.5	Semi standard non polar	33892256
Betanin,4TMS,isomer #63	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4604.7	Semi standard non polar	33892256
Betanin,4TMS,isomer #63	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C	4288.7	Standard non polar	33892256
Betanin,4TMS,isomer #64	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4550.5	Semi standard non polar	33892256
Betanin,4TMS,isomer #64	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4343.2	Standard non polar	33892256
Betanin,4TMS,isomer #65	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4553.7	Semi standard non polar	33892256
Betanin,4TMS,isomer #65	C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4386.1	Standard non polar	33892256
Betanin,4TMS,isomer #66	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	4661.1	Semi standard non polar	33892256
Betanin,4TMS,isomer #67	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4605.9	Semi standard non polar	33892256
Betanin,4TMS,isomer #67	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4277.4	Standard non polar	33892256
Betanin,4TMS,isomer #68	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4622.0	Semi standard non polar	33892256
Betanin,4TMS,isomer #68	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4320.8	Standard non polar	33892256
Betanin,4TMS,isomer #69	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4625.9	Semi standard non polar	33892256
Betanin,4TMS,isomer #69	C[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C	4296.9	Standard non polar	33892256
Betanin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C)C1O	4640.5	Semi standard non polar	33892256
Betanin,4TMS,isomer #70	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4710.3	Semi standard non polar	33892256
Betanin,4TMS,isomer #70	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4249.1	Standard non polar	33892256
Betanin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C	4672.5	Semi standard non polar	33892256
Betanin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4608.0	Semi standard non polar	33892256
Betanin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4342.3	Standard non polar	33892256
Betanin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5133.3	Semi standard non polar	33892256
Betanin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5142.6	Semi standard non polar	33892256
Betanin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5125.7	Semi standard non polar	33892256
Betanin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5103.6	Semi standard non polar	33892256
Betanin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)OC(CO)C(O)C1O	5138.2	Semi standard non polar	33892256
Betanin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C1O	5123.6	Semi standard non polar	33892256
Betanin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O	5135.1	Semi standard non polar	33892256
Betanin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC1C(=O)O	5135.9	Semi standard non polar	33892256
Betanin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC1C(=O)O	4450.2	Standard non polar	33892256
Betanin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5225.7	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5253.0	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5222.6	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5216.6	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	5233.7	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	4636.4	Standard non polar	33892256
Betanin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5208.4	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5202.9	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5212.1	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	5173.4	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	5216.2	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	4626.7	Standard non polar	33892256
Betanin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5196.7	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5178.8	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5189.6	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5200.1	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	5210.4	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4691.5	Standard non polar	33892256
Betanin,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C(C)(C)C)C1O	5260.6	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5265.6	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)OC(CO)C(O)C1O	5245.5	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)OC(CO)C(O)C1O	4669.2	Standard non polar	33892256
Betanin,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O[Si](C)(C)C(C)(C)C	5249.0	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C1O	5232.0	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C1O	4640.4	Standard non polar	33892256
Betanin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O	5239.3	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O	4642.4	Standard non polar	33892256
Betanin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5186.8	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5245.6	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5244.2	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5241.1	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5219.3	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4700.4	Standard non polar	33892256
Betanin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5246.7	Semi standard non polar	33892256
Betanin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5232.9	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5267.6	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5277.8	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5279.7	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4854.7	Standard non polar	33892256
Betanin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5288.2	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5289.2	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5287.8	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5303.4	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4869.8	Standard non polar	33892256
Betanin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5361.0	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5364.9	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5364.9	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4823.3	Standard non polar	33892256
Betanin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5346.3	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5284.7	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5369.5	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4790.8	Standard non polar	33892256
Betanin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5362.1	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4797.2	Standard non polar	33892256
Betanin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5330.8	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5348.8	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5292.0	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5292.8	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	5362.1	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	4733.6	Standard non polar	33892256
Betanin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)NC(C(=O)O)C1	5357.1	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5279.1	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5276.9	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5349.7	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	5350.9	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	4720.9	Standard non polar	33892256
Betanin,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5299.5	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5299.3	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	5363.0	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)[O-])/[N+]2=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	4773.6	Standard non polar	33892256
Betanin,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	5274.2	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	5317.9	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	4734.7	Standard non polar	33892256
Betanin,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	5330.1	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4819.4	Standard non polar	33892256
Betanin,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5282.3	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5290.1	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	5248.7	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5337.7	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	5309.5	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	4731.6	Standard non polar	33892256
Betanin,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1	5302.2	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	5248.6	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	5306.2	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	4720.4	Standard non polar	33892256
Betanin,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	5243.9	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	5305.3	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	4766.8	Standard non polar	33892256
Betanin,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	5280.9	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4828.1	Standard non polar	33892256
Betanin,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5274.1	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5286.8	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	5328.5	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4816.4	Standard non polar	33892256
Betanin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5339.0	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1	5295.7	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	5324.4	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4802.0	Standard non polar	33892256
Betanin,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	5325.6	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C\C=[N+]2\C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4849.4	Standard non polar	33892256
Betanin,3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5371.5	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C(C)(C)C)C1O	5381.4	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C(C)(C)C)C1O	4777.9	Standard non polar	33892256
Betanin,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5392.7	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4751.6	Standard non polar	33892256
Betanin,3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O[Si](C)(C)C(C)(C)C	5370.6	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C1O[Si](C)(C)C(C)(C)C	4736.2	Standard non polar	33892256
Betanin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5334.8	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)/[N+](=C/C=C2/C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	4795.9	Standard non polar	33892256
Betanin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C2)C(C(=O)[O-])C3)C(O)C(O)C1O	5218.1	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5278.6	Semi standard non polar	33892256
Betanin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)/[N+](=C/C=C2/C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C2)C(C(=O)[O-])C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5284.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (Non-derivatized) - 70eV, Positive	splash10-06sr-6811590000-46636eb43361f2098849	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (2 TMS) - 70eV, Positive	splash10-004i-3300029000-a3df643de601301006f4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS ("Betanin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betanin GC-MS (TMS_2_19) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanin 10V, Positive-QTOF	splash10-0udi-0100090000-e8d3751464fed113038d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanin 20V, Positive-QTOF	splash10-0ue9-1200090000-eb6a0bd055cce9bc0ccf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanin 40V, Positive-QTOF	splash10-01ow-9801010000-69f46043e141b0e01333	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanin 10V, Negative-QTOF	splash10-0002-1300090000-f163fd5bba6112945538	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanin 20V, Negative-QTOF	splash10-0002-5700090000-6bc84bfc087b6e018e8c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanin 40V, Negative-QTOF	splash10-052f-9200000000-e4f97d60e300bc9b176b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanin 10V, Negative-QTOF	splash10-0002-0003090000-12c41fae6fb421dfc9fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanin 20V, Negative-QTOF	splash10-00dl-1709270000-ac3f053be7f6646a8ea4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanin 40V, Negative-QTOF	splash10-0006-0109110000-8cab56ea03fccc586da6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanin 10V, Positive-QTOF	splash10-0zms-0105190000-337da834c51fdb43b82f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanin 20V, Positive-QTOF	splash10-059e-0109550000-b3f8eafba5be1f7b8754	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betanin 40V, Positive-QTOF	splash10-0fbi-2319210000-2eebd8f8d7eec66cd5ed	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Betanin

METLIN ID

Not Available

PubChem Compound

441603

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1607041

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Betanin (HMDB0029408)

MOL for HMDB0029408 (Betanin)

3D MOL for HMDB0029408 (Betanin)

3D SDF for HMDB0029408 (Betanin)

3D-SDF for HMDB0029408 (Betanin)

PDB for HMDB0029408 (Betanin)

3D PDB for HMDB0029408 (Betanin)

SMILES for HMDB0029408 (Betanin)

INCHI for HMDB0029408 (Betanin)

Structure for HMDB0029408 (Betanin)

3D Structure for HMDB0029408 (Betanin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra