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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:37:03 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037374

Secondary Accession Numbers

HMDB37374

Metabolite Identification

Common Name

Dactylin

Description

Dactylin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Dactylin has been detected, but not quantified in, several different foods, such as breakfast cereal, corns (Zea mays), grapes (Vitis), fats and oils, and garden onions (Allium cepa). This could make dactylin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dactylin.

Structure

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


  Mrv0541 05061309452D          

 45 49  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
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 44 16  1  0  0  0  0
 44 28  1  0  0  0  0
 45 26  1  0  0  0  0
 45 28  1  0  0  0  0
M  END

HMDB0037374
     RDKit          3D
Dactylin
 77 81  0  0  0  0  0  0  0  0999 V2000
    2.6687    4.4753   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    3.0996    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 75  1  0
 44 76  1  0
 45 77  1  0
M  END


  Mrv0541 05061309452D          

 45 49  0  0  0  0            999 V2000
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25  9  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  2  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29  7  1  0  0  0  0
 30  8  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  2  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40  1  1  0  0  0  0
 40 13  1  0  0  0  0
 41 14  1  0  0  0  0
 41 25  1  0  0  0  0
 42 12  1  0  0  0  0
 42 27  1  0  0  0  0
 43 15  1  0  0  0  0
 43 27  1  0  0  0  0
 44 16  1  0  0  0  0
 44 28  1  0  0  0  0
 45 26  1  0  0  0  0
 45 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037374

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3

> <INCHI_KEY>
VKVBSQRURLRCHO-UHFFFAOYSA-N

> <FORMULA>
C28H32O17

> <MOLECULAR_WEIGHT>
640.5435

> <EXACT_MASS>
640.163949598

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
61.313278957627894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-2.267009333333333

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.107335918791824

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.437259875472542

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953658794537

> <JCHEM_POLAR_SURFACE_AREA>
274.75

> <JCHEM_REFRACTIVITY>
145.9022

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037374
     RDKit          3D
Dactylin
 77 81  0  0  0  0  0  0  0  0999 V2000
    2.6687    4.4753   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    3.0996    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    2.1534   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    2.1764   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    1.0954   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    1.1922   -1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    2.2572   -2.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483    2.5809   -3.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004    3.6597   -4.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857    3.9360   -5.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645    5.0371   -5.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436    3.0521   -5.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813    1.9361   -4.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8763    1.0708   -4.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163    1.6536   -3.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    0.5474   -2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594   -0.2897   -2.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6584   -0.8530   -1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -0.9628    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -1.9177    0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -3.1550    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -4.0290    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -5.3025    0.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -3.1121    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -3.4902    2.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -1.7575    2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646   -1.8192    3.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -1.1871    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    0.0769    1.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.1145   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -0.2210    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.8513    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.7513    0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -0.3450    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -1.1378    0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -1.3816    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -2.6148    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -2.6884    1.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596   -0.2184    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8108    0.7944    0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498    0.2430    2.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    1.5614    2.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    0.1017    2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732   -0.6246    3.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    4.8250    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    4.9713    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    4.7894   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    3.1699   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    4.3830   -4.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    5.9288   -5.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7189    3.2271   -5.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6631    1.2694   -4.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    0.0127    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -3.6376   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -4.0356   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918   -3.5290    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -5.4092    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -3.8128    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233   -3.4359    3.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953   -1.0921    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -2.7865    3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -1.8830    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    0.3472    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -1.0287   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -1.2250    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331   -0.9969    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082   -1.6323   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674   -2.6035    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -3.5634    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9824   -2.3528    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901   -0.6408    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    0.6394   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536   -0.3216    3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    2.0983    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    1.1521    2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -0.1680    4.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 33  3  1  0
 44 35  1  0
 18  6  2  0
 29 20  1  0
 15  8  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 35 67  1  0
 37 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   40                                                            
CONECT    2    3    9                                                       
CONECT    3    2   12                                                       
CONECT    4    9   13                                                       
CONECT    5   10   11                                                       
CONECT    6   10   14                                                       
CONECT    7   15   29                                                       
CONECT    8   16   30                                                       
CONECT    9    2    4   25                                                  
CONECT   10    5    6   31                                                  
CONECT   11    5   17   32                                                  
CONECT   12    3   13   42                                                  
CONECT   13    4   12   40                                                  
CONECT   14    6   17   41                                                  
CONECT   15    7   18   43                                                  
CONECT   16    8   19   44                                                  
CONECT   17   11   14   20                                                  
CONECT   18   15   21   33                                                  
CONECT   19   16   22   34                                                  
CONECT   20   17   26   35                                                  
CONECT   21   18   23   36                                                  
CONECT   22   19   24   37                                                  
CONECT   23   21   27   38                                                  
CONECT   24   22   28   39                                                  
CONECT   25    9   26   41                                                  
CONECT   26   20   25   45                                                  
CONECT   27   23   42   43                                                  
CONECT   28   24   44   45                                                  
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40    1   13                                                       
CONECT   41   14   25                                                       
CONECT   42   12   27                                                       
CONECT   43   15   27                                                       
CONECT   44   16   28                                                       
CONECT   45   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0037374
HETATM    1  C1  UNL     1       2.669   4.475  -0.121  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.491   3.100   0.012  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.662   2.153  -0.246  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.417   2.176  -0.895  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.388   1.095  -1.104  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.615   1.192  -1.892  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.677   2.257  -2.667  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.648   2.581  -3.471  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.700   3.660  -4.253  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.786   3.936  -5.095  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.865   5.037  -5.918  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.844   3.052  -5.109  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.781   1.936  -4.295  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.876   1.071  -4.344  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.716   1.654  -3.464  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.730   0.547  -2.705  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.659  -0.290  -2.676  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.614   0.260  -1.837  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.658  -0.853  -1.073  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.353  -0.963   0.162  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.367  -1.918   0.020  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.049  -3.155   0.558  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.294  -4.029   0.376  1.00  0.00           C  
HETATM   24  O8  UNL     1      -5.108  -5.303   0.883  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.748  -3.112   2.020  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.840  -3.490   2.799  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.297  -1.758   2.467  1.00  0.00           C  
HETATM   28  O10 UNL     1      -2.565  -1.819   3.632  1.00  0.00           O  
HETATM   29  C19 UNL     1      -2.454  -1.187   1.313  1.00  0.00           C  
HETATM   30  O11 UNL     1      -2.029   0.077   1.790  1.00  0.00           O  
HETATM   31  C20 UNL     1       0.084  -0.115  -0.624  1.00  0.00           C  
HETATM   32  C21 UNL     1       1.290  -0.221   0.020  1.00  0.00           C  
HETATM   33  C22 UNL     1       2.078   0.851   0.216  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.291   0.751   0.852  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.883  -0.345   1.479  1.00  0.00           C  
HETATM   36  O13 UNL     1       4.510  -1.138   0.537  1.00  0.00           O  
HETATM   37  C24 UNL     1       5.827  -1.382   0.652  1.00  0.00           C  
HETATM   38  C25 UNL     1       6.192  -2.615   1.479  1.00  0.00           C  
HETATM   39  O14 UNL     1       7.605  -2.688   1.486  1.00  0.00           O  
HETATM   40  C26 UNL     1       6.660  -0.218   1.120  1.00  0.00           C  
HETATM   41  O15 UNL     1       6.811   0.794   0.215  1.00  0.00           O  
HETATM   42  C27 UNL     1       6.150   0.243   2.453  1.00  0.00           C  
HETATM   43  O16 UNL     1       6.616   1.561   2.631  1.00  0.00           O  
HETATM   44  C28 UNL     1       4.675   0.102   2.642  1.00  0.00           C  
HETATM   45  O17 UNL     1       4.373  -0.625   3.812  1.00  0.00           O  
HETATM   46  H1  UNL     1       3.611   4.825   0.377  1.00  0.00           H  
HETATM   47  H2  UNL     1       1.811   4.971   0.395  1.00  0.00           H  
HETATM   48  H3  UNL     1       2.665   4.789  -1.165  1.00  0.00           H  
HETATM   49  H4  UNL     1       0.108   3.170  -1.249  1.00  0.00           H  
HETATM   50  H5  UNL     1      -1.896   4.383  -4.289  1.00  0.00           H  
HETATM   51  H6  UNL     1      -4.242   5.929  -5.710  1.00  0.00           H  
HETATM   52  H7  UNL     1      -5.719   3.227  -5.749  1.00  0.00           H  
HETATM   53  H8  UNL     1      -6.663   1.269  -4.965  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.874   0.013   0.319  1.00  0.00           H  
HETATM   55  H10 UNL     1      -3.247  -3.638  -0.038  1.00  0.00           H  
HETATM   56  H11 UNL     1      -5.624  -4.036  -0.685  1.00  0.00           H  
HETATM   57  H12 UNL     1      -6.092  -3.529   0.966  1.00  0.00           H  
HETATM   58  H13 UNL     1      -5.596  -5.409   1.719  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.882  -3.813   2.206  1.00  0.00           H  
HETATM   60  H15 UNL     1      -4.523  -3.436   3.737  1.00  0.00           H  
HETATM   61  H16 UNL     1      -4.195  -1.092   2.571  1.00  0.00           H  
HETATM   62  H17 UNL     1      -2.476  -2.787   3.895  1.00  0.00           H  
HETATM   63  H18 UNL     1      -1.634  -1.883   1.136  1.00  0.00           H  
HETATM   64  H19 UNL     1      -2.467   0.347   2.612  1.00  0.00           H  
HETATM   65  H20 UNL     1      -0.482  -1.029  -0.763  1.00  0.00           H  
HETATM   66  H21 UNL     1       1.565  -1.225   0.355  1.00  0.00           H  
HETATM   67  H22 UNL     1       3.033  -0.997   1.846  1.00  0.00           H  
HETATM   68  H23 UNL     1       6.208  -1.632  -0.385  1.00  0.00           H  
HETATM   69  H24 UNL     1       5.767  -2.604   2.486  1.00  0.00           H  
HETATM   70  H25 UNL     1       5.868  -3.563   0.997  1.00  0.00           H  
HETATM   71  H26 UNL     1       7.982  -2.353   2.347  1.00  0.00           H  
HETATM   72  H27 UNL     1       7.690  -0.641   1.292  1.00  0.00           H  
HETATM   73  H28 UNL     1       6.499   0.639  -0.687  1.00  0.00           H  
HETATM   74  H29 UNL     1       6.654  -0.322   3.293  1.00  0.00           H  
HETATM   75  H30 UNL     1       6.329   2.098   1.850  1.00  0.00           H  
HETATM   76  H31 UNL     1       4.319   1.152   2.910  1.00  0.00           H  
HETATM   77  H32 UNL     1       4.881  -0.168   4.539  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   49
CONECT    5    6   31   31
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   50
CONECT   10   11   12   12
CONECT   11   51
CONECT   12   13   52
CONECT   13   14   15   15
CONECT   14   53
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   29   54
CONECT   21   22
CONECT   22   23   25   55
CONECT   23   24   56   57
CONECT   24   58
CONECT   25   26   27   59
CONECT   26   60
CONECT   27   28   29   61
CONECT   28   62
CONECT   29   30   63
CONECT   30   64
CONECT   31   32   65
CONECT   32   33   33   66
CONECT   33   34
CONECT   34   35
CONECT   35   36   44   67
CONECT   36   37
CONECT   37   38   40   68
CONECT   38   39   69   70
CONECT   39   71
CONECT   40   41   42   72
CONECT   41   73
CONECT   42   43   44   74
CONECT   43   75
CONECT   44   45   76
CONECT   45   77
END

HMDB0037374
     RDKit          3D
Dactylin
 77 81  0  0  0  0  0  0  0  0999 V2000
    2.6687    4.4753   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    3.0996    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    2.1534   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    2.1764   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    1.0954   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    1.1922   -1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    2.2572   -2.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483    2.5809   -3.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004    3.6597   -4.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857    3.9360   -5.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645    5.0371   -5.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436    3.0521   -5.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813    1.9361   -4.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8763    1.0708   -4.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163    1.6536   -3.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    0.5474   -2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594   -0.2897   -2.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137    0.2599   -1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -0.8530   -1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -0.9628    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -1.9177    0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -3.1550    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -4.0290    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -5.3025    0.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -3.1121    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -3.4902    2.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -1.7575    2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646   -1.8192    3.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -1.1871    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    0.0769    1.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.1145   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -0.2210    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.8513    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.7513    0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -0.3450    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -1.1378    0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -1.3816    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -2.6148    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -2.6884    1.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596   -0.2184    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8108    0.7944    0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498    0.2430    2.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    1.5614    2.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    0.1017    2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732   -0.6246    3.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    4.8250    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    4.9713    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    4.7894   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    3.1699   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    4.3830   -4.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    5.9288   -5.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7189    3.2271   -5.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6631    1.2694   -4.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    0.0127    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -3.6376   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -4.0356   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918   -3.5290    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -5.4092    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -3.8128    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233   -3.4359    3.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953   -1.0921    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -2.7865    3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -1.8830    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    0.3472    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -1.0287   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -1.2250    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331   -0.9969    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082   -1.6323   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674   -2.6035    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -3.5634    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9824   -2.3528    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901   -0.6408    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    0.6394   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536   -0.3216    3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    2.0983    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    1.1521    2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -0.1680    4.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 33  3  1  0
 44 35  1  0
 18  6  2  0
 29 20  1  0
 15  8  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 35 67  1  0
 37 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Astragalegoside	HMDB
Dactilin	HMDB
Isorhamnetin 3,4'-diglucoside	HMDB

Chemical Formula

C₂₈H₃₂O₁₇

Average Molecular Weight

640.5435

Monoisotopic Molecular Weight

640.163949598

IUPAC Name

5,7-dihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

28288-98-4

SMILES

COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3

InChI Key

VKVBSQRURLRCHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037374)
Cytoplasm (HMDB: HMDB0037374)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037374)

Source

Exogenous

Food

Food (HMDB: HMDB0037374)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Corn (FooDB: FOOD00205)

Cereals and cereal products (FooDB: FOOD00858)

Fruit

Berry

Grape (FooDB: FOOD00369)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0037374)
Poaceae (HMDB: HMDB0037374)

Not Available

Nutrient (HMDB: HMDB0037374)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187 - 189 °C	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	3.23 g/L	ALOGPS
logP	-0.63	ALOGPS
logP	-2.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.9 m³·mol⁻¹	ChemAxon
Polarizability	61.31 Å³	ChemAxon
Number of Rings	5	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]+	234.613	30932474
DeepCCS	[M-H]-	232.373	30932474
DeepCCS	[M-2H]-	265.613	30932474
DeepCCS	[M+Na]+	240.423	30932474
AllCCS	[M+H]+	236.9	32859911
AllCCS	[M+H-H2O]+	235.8	32859911
AllCCS	[M+NH4]+	237.8	32859911
AllCCS	[M+Na]+	238.1	32859911
AllCCS	[M-H]-	233.5	32859911
AllCCS	[M+Na-2H]-	236.0	32859911
AllCCS	[M+HCOO]-	238.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dactylin	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5419.2	Standard polar	33892256
Dactylin	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5407.0	Standard non polar	33892256
Dactylin	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5961.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dactylin,1TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5673.4	Semi standard non polar	33892256
Dactylin,1TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5745.3	Semi standard non polar	33892256
Dactylin,1TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5700.2	Semi standard non polar	33892256
Dactylin,1TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5686.0	Semi standard non polar	33892256
Dactylin,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5703.6	Semi standard non polar	33892256
Dactylin,1TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5676.1	Semi standard non polar	33892256
Dactylin,1TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5698.5	Semi standard non polar	33892256
Dactylin,1TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5687.6	Semi standard non polar	33892256
Dactylin,1TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5707.9	Semi standard non polar	33892256
Dactylin,1TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5718.0	Semi standard non polar	33892256
Dactylin,2TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5545.3	Semi standard non polar	33892256
Dactylin,2TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5574.1	Semi standard non polar	33892256
Dactylin,2TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5557.4	Semi standard non polar	33892256
Dactylin,2TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5534.1	Semi standard non polar	33892256
Dactylin,2TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5563.1	Semi standard non polar	33892256
Dactylin,2TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5536.4	Semi standard non polar	33892256
Dactylin,2TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5572.6	Semi standard non polar	33892256
Dactylin,2TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5556.3	Semi standard non polar	33892256
Dactylin,2TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5568.5	Semi standard non polar	33892256
Dactylin,2TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5538.1	Semi standard non polar	33892256
Dactylin,2TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5522.1	Semi standard non polar	33892256
Dactylin,2TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5532.7	Semi standard non polar	33892256
Dactylin,2TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5513.2	Semi standard non polar	33892256
Dactylin,2TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5535.8	Semi standard non polar	33892256
Dactylin,2TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5505.3	Semi standard non polar	33892256
Dactylin,2TMS,isomer #23	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5549.2	Semi standard non polar	33892256
Dactylin,2TMS,isomer #24	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5588.1	Semi standard non polar	33892256
Dactylin,2TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5587.1	Semi standard non polar	33892256
Dactylin,2TMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5568.4	Semi standard non polar	33892256
Dactylin,2TMS,isomer #27	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5551.3	Semi standard non polar	33892256
Dactylin,2TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5576.7	Semi standard non polar	33892256
Dactylin,2TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5552.5	Semi standard non polar	33892256
Dactylin,2TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5523.8	Semi standard non polar	33892256
Dactylin,2TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5587.0	Semi standard non polar	33892256
Dactylin,2TMS,isomer #31	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5546.5	Semi standard non polar	33892256
Dactylin,2TMS,isomer #32	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5534.0	Semi standard non polar	33892256
Dactylin,2TMS,isomer #33	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5543.4	Semi standard non polar	33892256
Dactylin,2TMS,isomer #34	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5518.4	Semi standard non polar	33892256
Dactylin,2TMS,isomer #35	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5553.2	Semi standard non polar	33892256
Dactylin,2TMS,isomer #36	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5574.1	Semi standard non polar	33892256
Dactylin,2TMS,isomer #37	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5557.2	Semi standard non polar	33892256
Dactylin,2TMS,isomer #38	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5556.6	Semi standard non polar	33892256
Dactylin,2TMS,isomer #39	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5563.1	Semi standard non polar	33892256
Dactylin,2TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5533.4	Semi standard non polar	33892256
Dactylin,2TMS,isomer #40	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5539.9	Semi standard non polar	33892256
Dactylin,2TMS,isomer #41	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5523.7	Semi standard non polar	33892256
Dactylin,2TMS,isomer #42	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5581.5	Semi standard non polar	33892256
Dactylin,2TMS,isomer #43	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5582.7	Semi standard non polar	33892256
Dactylin,2TMS,isomer #44	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5562.7	Semi standard non polar	33892256
Dactylin,2TMS,isomer #45	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5544.4	Semi standard non polar	33892256
Dactylin,2TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5510.4	Semi standard non polar	33892256
Dactylin,2TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5543.5	Semi standard non polar	33892256
Dactylin,2TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5539.5	Semi standard non polar	33892256
Dactylin,2TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5517.6	Semi standard non polar	33892256
Dactylin,2TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5556.2	Semi standard non polar	33892256
Dactylin,3TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5370.8	Semi standard non polar	33892256
Dactylin,3TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5374.2	Semi standard non polar	33892256
Dactylin,3TMS,isomer #100	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5453.8	Semi standard non polar	33892256
Dactylin,3TMS,isomer #101	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5371.8	Semi standard non polar	33892256
Dactylin,3TMS,isomer #102	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5433.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #103	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5388.5	Semi standard non polar	33892256
Dactylin,3TMS,isomer #104	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5445.7	Semi standard non polar	33892256
Dactylin,3TMS,isomer #105	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5388.0	Semi standard non polar	33892256
Dactylin,3TMS,isomer #106	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5344.9	Semi standard non polar	33892256
Dactylin,3TMS,isomer #107	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5399.0	Semi standard non polar	33892256
Dactylin,3TMS,isomer #108	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5389.8	Semi standard non polar	33892256
Dactylin,3TMS,isomer #109	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5441.5	Semi standard non polar	33892256
Dactylin,3TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5323.5	Semi standard non polar	33892256
Dactylin,3TMS,isomer #110	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5415.1	Semi standard non polar	33892256
Dactylin,3TMS,isomer #111	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5425.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #112	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5428.8	Semi standard non polar	33892256
Dactylin,3TMS,isomer #113	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5449.1	Semi standard non polar	33892256
Dactylin,3TMS,isomer #114	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5385.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #115	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5404.9	Semi standard non polar	33892256
Dactylin,3TMS,isomer #116	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5460.8	Semi standard non polar	33892256
Dactylin,3TMS,isomer #117	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5367.1	Semi standard non polar	33892256
Dactylin,3TMS,isomer #118	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5461.0	Semi standard non polar	33892256
Dactylin,3TMS,isomer #119	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5415.1	Semi standard non polar	33892256
Dactylin,3TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5374.2	Semi standard non polar	33892256
Dactylin,3TMS,isomer #120	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5430.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5385.0	Semi standard non polar	33892256
Dactylin,3TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5344.5	Semi standard non polar	33892256
Dactylin,3TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5402.8	Semi standard non polar	33892256
Dactylin,3TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5386.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5351.5	Semi standard non polar	33892256
Dactylin,3TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5392.3	Semi standard non polar	33892256
Dactylin,3TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5383.1	Semi standard non polar	33892256
Dactylin,3TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5388.1	Semi standard non polar	33892256
Dactylin,3TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5353.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5400.9	Semi standard non polar	33892256
Dactylin,3TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5369.3	Semi standard non polar	33892256
Dactylin,3TMS,isomer #23	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5383.7	Semi standard non polar	33892256
Dactylin,3TMS,isomer #24	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5417.3	Semi standard non polar	33892256
Dactylin,3TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5389.7	Semi standard non polar	33892256
Dactylin,3TMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5436.2	Semi standard non polar	33892256
Dactylin,3TMS,isomer #27	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5401.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5379.6	Semi standard non polar	33892256
Dactylin,3TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5348.9	Semi standard non polar	33892256
Dactylin,3TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5423.7	Semi standard non polar	33892256
Dactylin,3TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5394.7	Semi standard non polar	33892256
Dactylin,3TMS,isomer #31	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5413.9	Semi standard non polar	33892256
Dactylin,3TMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5384.9	Semi standard non polar	33892256
Dactylin,3TMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5435.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5388.0	Semi standard non polar	33892256
Dactylin,3TMS,isomer #35	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5448.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #36	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5425.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #37	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5424.3	Semi standard non polar	33892256
Dactylin,3TMS,isomer #38	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5424.0	Semi standard non polar	33892256
Dactylin,3TMS,isomer #39	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5465.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5376.7	Semi standard non polar	33892256
Dactylin,3TMS,isomer #40	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5425.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #41	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5469.5	Semi standard non polar	33892256
Dactylin,3TMS,isomer #42	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5428.6	Semi standard non polar	33892256
Dactylin,3TMS,isomer #43	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5457.6	Semi standard non polar	33892256
Dactylin,3TMS,isomer #44	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5373.9	Semi standard non polar	33892256
Dactylin,3TMS,isomer #45	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5426.9	Semi standard non polar	33892256
Dactylin,3TMS,isomer #46	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5376.6	Semi standard non polar	33892256
Dactylin,3TMS,isomer #47	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5423.3	Semi standard non polar	33892256
Dactylin,3TMS,isomer #48	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5385.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #49	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5412.9	Semi standard non polar	33892256
Dactylin,3TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5427.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #50	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5421.5	Semi standard non polar	33892256
Dactylin,3TMS,isomer #51	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5388.0	Semi standard non polar	33892256
Dactylin,3TMS,isomer #52	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5429.5	Semi standard non polar	33892256
Dactylin,3TMS,isomer #53	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5370.6	Semi standard non polar	33892256
Dactylin,3TMS,isomer #54	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5397.3	Semi standard non polar	33892256
Dactylin,3TMS,isomer #55	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5407.0	Semi standard non polar	33892256
Dactylin,3TMS,isomer #56	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5423.7	Semi standard non polar	33892256
Dactylin,3TMS,isomer #57	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5408.2	Semi standard non polar	33892256
Dactylin,3TMS,isomer #58	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5438.1	Semi standard non polar	33892256
Dactylin,3TMS,isomer #59	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5443.2	Semi standard non polar	33892256
Dactylin,3TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5428.7	Semi standard non polar	33892256
Dactylin,3TMS,isomer #60	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5366.9	Semi standard non polar	33892256
Dactylin,3TMS,isomer #61	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5397.1	Semi standard non polar	33892256
Dactylin,3TMS,isomer #62	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5403.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #63	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5434.2	Semi standard non polar	33892256
Dactylin,3TMS,isomer #64	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5471.9	Semi standard non polar	33892256
Dactylin,3TMS,isomer #65	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5367.6	Semi standard non polar	33892256
Dactylin,3TMS,isomer #66	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5379.2	Semi standard non polar	33892256
Dactylin,3TMS,isomer #67	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5428.2	Semi standard non polar	33892256
Dactylin,3TMS,isomer #68	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5382.8	Semi standard non polar	33892256
Dactylin,3TMS,isomer #69	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5432.0	Semi standard non polar	33892256
Dactylin,3TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5388.5	Semi standard non polar	33892256
Dactylin,3TMS,isomer #70	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5470.1	Semi standard non polar	33892256
Dactylin,3TMS,isomer #71	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5324.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #72	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5378.5	Semi standard non polar	33892256
Dactylin,3TMS,isomer #73	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5327.1	Semi standard non polar	33892256
Dactylin,3TMS,isomer #74	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5379.0	Semi standard non polar	33892256
Dactylin,3TMS,isomer #75	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5424.6	Semi standard non polar	33892256
Dactylin,3TMS,isomer #76	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5387.2	Semi standard non polar	33892256
Dactylin,3TMS,isomer #77	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5350.0	Semi standard non polar	33892256
Dactylin,3TMS,isomer #78	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5392.6	Semi standard non polar	33892256
Dactylin,3TMS,isomer #79	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5417.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5449.7	Semi standard non polar	33892256
Dactylin,3TMS,isomer #80	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5367.1	Semi standard non polar	33892256
Dactylin,3TMS,isomer #81	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5387.3	Semi standard non polar	33892256
Dactylin,3TMS,isomer #82	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5453.5	Semi standard non polar	33892256
Dactylin,3TMS,isomer #83	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5409.3	Semi standard non polar	33892256
Dactylin,3TMS,isomer #84	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5418.8	Semi standard non polar	33892256
Dactylin,3TMS,isomer #85	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5457.9	Semi standard non polar	33892256
Dactylin,3TMS,isomer #86	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5436.3	Semi standard non polar	33892256
Dactylin,3TMS,isomer #87	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5437.2	Semi standard non polar	33892256
Dactylin,3TMS,isomer #88	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5475.2	Semi standard non polar	33892256
Dactylin,3TMS,isomer #89	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5434.6	Semi standard non polar	33892256
Dactylin,3TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5333.3	Semi standard non polar	33892256
Dactylin,3TMS,isomer #90	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5480.8	Semi standard non polar	33892256
Dactylin,3TMS,isomer #91	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5383.0	Semi standard non polar	33892256
Dactylin,3TMS,isomer #92	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5432.6	Semi standard non polar	33892256
Dactylin,3TMS,isomer #93	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5383.2	Semi standard non polar	33892256
Dactylin,3TMS,isomer #94	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5431.6	Semi standard non polar	33892256
Dactylin,3TMS,isomer #95	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5432.4	Semi standard non polar	33892256
Dactylin,3TMS,isomer #96	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5393.0	Semi standard non polar	33892256
Dactylin,3TMS,isomer #97	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5441.9	Semi standard non polar	33892256
Dactylin,3TMS,isomer #98	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5413.8	Semi standard non polar	33892256
Dactylin,3TMS,isomer #99	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5433.6	Semi standard non polar	33892256
Dactylin,1TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5869.4	Semi standard non polar	33892256
Dactylin,1TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5919.2	Semi standard non polar	33892256
Dactylin,1TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5920.0	Semi standard non polar	33892256
Dactylin,1TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5902.1	Semi standard non polar	33892256
Dactylin,1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5919.6	Semi standard non polar	33892256
Dactylin,1TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5870.9	Semi standard non polar	33892256
Dactylin,1TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5918.2	Semi standard non polar	33892256
Dactylin,1TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5903.1	Semi standard non polar	33892256
Dactylin,1TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5917.7	Semi standard non polar	33892256
Dactylin,1TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5889.6	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5901.0	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5924.3	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5904.4	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5869.5	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5904.8	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5873.3	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5900.2	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #16	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5883.0	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #17	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5906.5	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #18	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5897.6	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5873.8	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5874.5	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5844.8	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5873.4	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #22	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5847.3	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #23	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5870.7	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #24	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5914.5	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5926.8	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5905.3	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #27	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5875.8	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5906.9	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5874.2	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5858.4	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5905.4	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #31	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5900.2	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #32	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5873.8	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #33	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5868.9	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #34	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5873.8	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #35	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5887.3	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #36	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5923.1	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #37	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5903.8	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #38	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5883.2	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #39	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5899.6	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5869.1	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #40	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5897.6	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #41	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5873.7	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #42	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5906.3	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #43	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5924.2	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #44	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5901.9	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #45	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	5908.0	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5845.0	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5867.5	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5864.3	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5873.3	Semi standard non polar	33892256
Dactylin,2TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5889.7	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 - Dactylin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-4300198000-a6dd6332c9b8f6de1619	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dactylin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dactylin 6V, Positive-QTOF	splash10-002r-0008709000-767c7d417574d65444ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dactylin 6V, Positive-QTOF	splash10-02vi-0009500000-3208b8c28500ecdd9fa6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dactylin 6V, Positive-QTOF	splash10-002r-0009708000-a037f2ea5f3e6e9a7b20	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dactylin 6V, Positive-QTOF	splash10-000i-0000109000-2fb8daf6e1fcf8f5ab13	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dactylin 6V, Positive-QTOF	splash10-000i-0000109000-9219fdb9223054169134	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dactylin 6V, Positive-QTOF	splash10-02di-0009500000-eeec313a9face56a7aac	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dactylin 6V, Negative-QTOF	splash10-02dr-0009606000-95cb383ea19a4fe4dc12	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dactylin 6V, Positive-QTOF	splash10-02vi-0009500000-1527f577209ed35b55c7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dactylin 6V, Positive-QTOF	splash10-03di-0079000000-41fe62acf1913bb5eae2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dactylin 6V, Positive-QTOF	splash10-03di-0069000000-ba3b4fec146e21f28b45	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dactylin 6V, Positive-QTOF	splash10-000i-0000109000-81dbf9656b3cbf263e4b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dactylin 6V, Positive-QTOF	splash10-03di-0069000000-b7c71ce08a39bc5892fd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactylin 10V, Positive-QTOF	splash10-03fr-0001903000-3edfb3d0730d875f56f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactylin 20V, Positive-QTOF	splash10-02t9-0109800000-0de2e49aaf87ea40f106	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactylin 40V, Positive-QTOF	splash10-014i-0309400000-699233222f12451b5e55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactylin 10V, Negative-QTOF	splash10-0550-1203729000-82b53428ab428b3c0bed	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactylin 20V, Negative-QTOF	splash10-0729-0101902000-62949f8c427701c9c2bb	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactylin 40V, Negative-QTOF	splash10-0929-3219400000-9b6bfa826adcc0d3b650	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactylin 10V, Negative-QTOF	splash10-000i-0000009000-41c48a2bd34eb5ebc2f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactylin 20V, Negative-QTOF	splash10-002r-0000509000-c66223de1e86876a3120	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactylin 40V, Negative-QTOF	splash10-004i-0010901000-d23dfcb777d2a2f39d98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactylin 10V, Positive-QTOF	splash10-004i-0000902000-a78769b2645a32018937	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactylin 20V, Positive-QTOF	splash10-004o-0000909000-a27d8b2b028fd723db14	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dactylin 40V, Positive-QTOF	splash10-004i-0000900000-222cee44bf81541ad2d6	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB016410

KNApSAcK ID

C00005561

Chemspider ID

4740057

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5901757

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Dactylin (HMDB0037374)

MOL for HMDB0037374 (Dactylin)

3D MOL for HMDB0037374 (Dactylin)

3D SDF for HMDB0037374 (Dactylin)

3D-SDF for HMDB0037374 (Dactylin)

PDB for HMDB0037374 (Dactylin)

3D PDB for HMDB0037374 (Dactylin)

SMILES for HMDB0037374 (Dactylin)

INCHI for HMDB0037374 (Dactylin)

Structure for HMDB0037374 (Dactylin)

3D Structure for HMDB0037374 (Dactylin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra