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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:06 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0029238

Secondary Accession Numbers

HMDB29238

Metabolite Identification

Common Name

Cyanidin 3-O-(6''-acetyl-arabinoside)

Description

Cyanidin 3-O-(6''-acetyl-arabinoside) belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on Cyanidin 3-O-(6''-acetyl-arabinoside).

Structure

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


  Mrv0541 02241223272D          

 33 36  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -2.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -3.2986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0500   -3.2986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3050   -2.5140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0896   -2.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -3.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -3.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -3.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   -4.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -4.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -5.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 26 11  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  1  0  0  0
 24 28  1  6  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  CHG  1  12   1
M  END

HMDB0029238
     RDKit          3D
Cyanidin 3-O-(6''-acetyl-arabinoside)
 54 57  0  0  0  0  0  0  0  0999 V2000
    7.6160    0.4357    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    0.4006    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -0.2120    1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    1.0151   -0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.9709    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.4162    0.3236 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9627   -0.4327    0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.1413   -0.4027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0230   -0.3553   -0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    0.2926   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    1.6647    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    2.3887    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    3.7483    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    4.4879    0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    4.4171    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358    3.6680    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559    4.2872    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7111    2.3077    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.6259    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    0.3419    0.1381 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3992   -0.3707   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.8075   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -2.6791   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -4.0493   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -4.5225   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -5.8707   -0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -3.6777   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -4.1621   -0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -2.3573   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -0.3137   -1.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4363    0.7287   -2.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -1.0074   -1.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0475   -2.3793   -0.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515   -0.5667    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1827    0.8447    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371    1.1131   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    1.6085   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    1.4547    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -1.0874    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.2133   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    2.2327    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    4.1627    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177    5.4884    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175    5.2891    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198    1.7140    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -2.3598   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -4.7196   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -6.5477   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1601   -3.5403   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692   -1.6587   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -1.0049   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    1.5403   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -0.7550   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -2.7300   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  6  1  0
 21 10  1  0
 29 22  1  0
 19 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  1
  8 40  1  1
 11 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  6
 31 52  1  0
 32 53  1  6
 33 54  1  0
M  CHG  1  20   1
M  END


  Mrv0541 02241223272D          

 33 36  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -2.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -3.2986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0500   -3.2986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3050   -2.5140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0896   -2.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -3.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -3.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -3.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   -4.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -4.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -5.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 26 11  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  1  0  0  0
 24 28  1  6  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
HMDB0029238

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O11/c1-9(23)30-8-18-19(28)20(29)22(33-18)32-17-7-12-14(26)5-11(24)6-16(12)31-21(17)10-2-3-13(25)15(27)4-10/h2-7,18-20,22,28-29H,8H2,1H3,(H3-,24,25,26,27)/p+1/t18-,19-,20+,22+/m1/s1

> <INCHI_KEY>
LKLWQWKPLGSQMZ-JBPLPALLSA-O

> <FORMULA>
C22H21O11

> <MOLECULAR_WEIGHT>
461.3955

> <EXACT_MASS>
461.108386514

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
44.36158254850276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R)-5-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.488599999999999

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457962089664202

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329711371373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6803111554016077

> <JCHEM_POLAR_SURFACE_AREA>
179.27999999999997

> <JCHEM_REFRACTIVITY>
119.44649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R)-5-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029238
     RDKit          3D
Cyanidin 3-O-(6''-acetyl-arabinoside)
 54 57  0  0  0  0  0  0  0  0999 V2000
    7.6160    0.4357    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    0.4006    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -0.2120    1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    1.0151   -0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.9709    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.4162    0.3236 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9627   -0.4327    0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.1413   -0.4027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0230   -0.3553   -0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    0.2926   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    1.6647    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    2.3887    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    3.7483    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    4.4879    0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    4.4171    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358    3.6680    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559    4.2872    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7111    2.3077    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.6259    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    0.3419    0.1381 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3992   -0.3707   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.8075   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -2.6791   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -4.0493   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -4.5225   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -5.8707   -0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -3.6777   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -4.1621   -0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -2.3573   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -0.3137   -1.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4363    0.7287   -2.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -1.0074   -1.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0475   -2.3793   -0.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515   -0.5667    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1827    0.8447    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371    1.1131   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    1.6085   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    1.4547    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -1.0874    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.2133   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    2.2327    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    4.1627    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177    5.4884    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175    5.2891    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198    1.7140    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -2.3598   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -4.7196   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -6.5477   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1601   -3.5403   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692   -1.6587   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -1.0049   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    1.5403   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -0.7550   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -2.7300   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  6  1  0
 21 10  1  0
 29 22  1  0
 19 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  1
  8 40  1  1
 11 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  6
 31 52  1  0
 32 53  1  6
 33 54  1  0
M  CHG  1  20   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -4.145  -3.787   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.145  -2.247   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.478  -1.477   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.478   0.063   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.812   0.833   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.145   0.833   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.811   0.063   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.811  -1.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.477  -2.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.144  -1.477   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.190  -2.247   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.477   0.833   0.000  0.00  0.00           O+1
HETATM   13  C   UNK     0      -0.144   0.063   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.190   0.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.524   0.063   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.857   0.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.857   2.373   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.191   3.143   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.190   2.373   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.524   3.143   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.524   4.683   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.056  -4.693   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.420  -6.157   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.960  -6.157   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.436  -4.693   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.190  -3.787   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.901  -4.217   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.865  -7.403   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.485  -7.403   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.017  -7.242   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.922  -8.488   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.453  -8.327   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.295  -9.895   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   26                                                       
CONECT   12    7   13                                                       
CONECT   13   10   12   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   17   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   26                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   11   25   22                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0029238
HETATM    1  C1  UNL     1       7.616   0.436   0.291  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.173   0.401   0.669  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.833  -0.212   1.712  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.206   1.015  -0.085  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.860   0.971   0.281  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.309  -0.416   0.324  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.963  -0.433   0.689  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.257   0.141  -0.403  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.023  -0.355  -0.340  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.196   0.293  -0.117  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.204   1.665   0.091  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.367   2.389   0.325  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.387   3.748   0.532  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.232   4.488   0.520  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.587   4.417   0.762  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.736   3.668   0.772  1.00  0.00           C  
HETATM   17  O6  UNL     1      -5.956   4.287   0.997  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.711   2.308   0.565  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.526   1.626   0.335  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.500   0.342   0.138  1.00  0.00           O1+
HETATM   21  C14 UNL     1      -2.399  -0.371  -0.088  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.553  -1.808  -0.288  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.530  -2.679  -0.529  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.758  -4.049  -0.711  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.041  -4.522  -0.645  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.335  -5.871  -0.817  1.00  0.00           O  
HETATM   27  C19 UNL     1      -4.101  -3.678  -0.404  1.00  0.00           C  
HETATM   28  O9  UNL     1      -5.397  -4.162  -0.338  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.842  -2.357  -0.232  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.016  -0.314  -1.640  1.00  0.00           C  
HETATM   31  O10 UNL     1       2.436   0.729  -2.428  1.00  0.00           O  
HETATM   32  C22 UNL     1       3.231  -1.007  -1.069  1.00  0.00           C  
HETATM   33  O11 UNL     1       3.048  -2.379  -0.957  1.00  0.00           O  
HETATM   34  H1  UNL     1       7.952  -0.567   0.017  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.183   0.845   1.155  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.737   1.113  -0.584  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.310   1.608  -0.448  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.670   1.455   1.278  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.823  -1.087   1.017  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.325   1.213  -0.248  1.00  0.00           H  
HETATM   41  H8  UNL     1      -0.295   2.233   0.079  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.304   4.163   0.371  1.00  0.00           H  
HETATM   43  H10 UNL     1      -3.618   5.488   0.927  1.00  0.00           H  
HETATM   44  H11 UNL     1      -6.017   5.289   1.154  1.00  0.00           H  
HETATM   45  H12 UNL     1      -5.620   1.714   0.573  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.525  -2.360  -0.589  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.927  -4.720  -0.902  1.00  0.00           H  
HETATM   48  H15 UNL     1      -2.623  -6.548  -0.995  1.00  0.00           H  
HETATM   49  H16 UNL     1      -6.160  -3.540  -0.162  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.669  -1.659  -0.038  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.381  -1.005  -2.222  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.875   1.540  -2.370  1.00  0.00           H  
HETATM   53  H20 UNL     1       4.152  -0.755  -1.665  1.00  0.00           H  
HETATM   54  H21 UNL     1       3.785  -2.730  -0.386  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   37   38
CONECT    6    7   32   39
CONECT    7    8
CONECT    8    9   30   40
CONECT    9   10
CONECT   10   11   11   21
CONECT   11   12   41
CONECT   12   13   13   19
CONECT   13   14   15
CONECT   14   42
CONECT   15   16   16   43
CONECT   16   17   18
CONECT   17   44
CONECT   18   19   19   45
CONECT   19   20
CONECT   20   21   21
CONECT   21   22
CONECT   22   23   23   29
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26   27
CONECT   26   48
CONECT   27   28   29   29
CONECT   28   49
CONECT   29   50
CONECT   30   31   32   51
CONECT   31   52
CONECT   32   33   53
CONECT   33   54
END

HMDB0029238
     RDKit          3D
Cyanidin 3-O-(6''-acetyl-arabinoside)
 54 57  0  0  0  0  0  0  0  0999 V2000
    7.6160    0.4357    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    0.4006    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -0.2120    1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    1.0151   -0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.9709    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.4162    0.3236 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9627   -0.4327    0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.1413   -0.4027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0230   -0.3553   -0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    0.2926   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    1.6647    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    2.3887    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    3.7483    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    4.4879    0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    4.4171    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358    3.6680    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559    4.2872    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7111    2.3077    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.6259    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    0.3419    0.1381 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3992   -0.3707   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.8075   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -2.6791   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -4.0493   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -4.5225   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -5.8707   -0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -3.6777   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -4.1621   -0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -2.3573   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -0.3137   -1.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4363    0.7287   -2.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -1.0074   -1.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0475   -2.3793   -0.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515   -0.5667    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1827    0.8447    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371    1.1131   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    1.6085   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    1.4547    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -1.0874    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.2133   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    2.2327    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    4.1627    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177    5.4884    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175    5.2891    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198    1.7140    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -2.3598   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -4.7196   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -6.5477   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1601   -3.5403   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692   -1.6587   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -1.0049   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    1.5403   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -0.7550   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -2.7300   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  6  1  0
 21 10  1  0
 29 22  1  0
 19 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  1
  8 40  1  1
 11 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  6
 31 52  1  0
 32 53  1  6
 33 54  1  0
M  CHG  1  20   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₁O₁₁

Average Molecular Weight

461.3955

Monoisotopic Molecular Weight

461.108386514

IUPAC Name

3-{[(2R,3S,4S,5R)-5-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2R,3S,4S,5R)-5-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C22H20O11/c1-9(23)30-8-18-19(28)20(29)22(33-18)32-17-7-12-14(26)5-11(24)6-16(12)31-21(17)10-2-3-13(25)15(27)4-10/h2-7,18-20,22,28-29H,8H2,1H3,(H3-,24,25,26,27)/p+1/t18-,19-,20+,22+/m1/s1

InChI Key

LKLWQWKPLGSQMZ-JBPLPALLSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
3'-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Glycosyl compound
O-glycosyl compound
Benzopyran
Pentose monosaccharide
1-benzopyran
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
1,2-diol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029238)
Cytoplasm (HMDB: HMDB0029238)

Source

Endogenous

Endogenous (HMDB: HMDB0029238)

Plant

Plant (HMDB: HMDB0029238)

Exogenous

Food

Food (HMDB: HMDB0029238)

Exogenous (HMDB: HMDB0029238)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	2.37	ALOGPS
logP	1.49	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	179.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.45 m³·mol⁻¹	ChemAxon
Polarizability	44.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	206.333	31661259
DarkChem	[M-H]-	195.498	31661259
DeepCCS	[M+H]+	193.402	30932474
DeepCCS	[M-H]-	191.118	30932474
DeepCCS	[M-2H]-	224.357	30932474
DeepCCS	[M+Na]+	199.315	30932474
AllCCS	[M+H]+	205.7	32859911
AllCCS	[M+H-H2O]+	203.3	32859911
AllCCS	[M+NH4]+	207.8	32859911
AllCCS	[M+Na]+	208.4	32859911
AllCCS	[M-H]-	204.5	32859911
AllCCS	[M+Na-2H]-	204.9	32859911
AllCCS	[M+HCOO]-	205.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.1 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3219 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.67 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	61.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1750.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	185.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	112.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	150.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	82.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	495.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	381.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	263.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	714.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	412.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1454.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	268.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	301.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	363.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	296.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	247.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-O-(6''-acetyl-arabinoside)	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O	7006.7	Standard polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside)	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O	4150.7	Standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside)	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O	4392.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-O-(6''-acetyl-arabinoside),1TMS,isomer #1	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O	4022.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),1TMS,isomer #2	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O	4044.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),1TMS,isomer #3	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O	4017.6	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),1TMS,isomer #4	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O	4022.3	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),1TMS,isomer #5	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	4118.9	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),1TMS,isomer #6	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	4126.5	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #1	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O	3890.9	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #10	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O	3948.4	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #11	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3976.6	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #12	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3977.3	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #13	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3984.7	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #14	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3985.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #15	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4067.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #2	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O	3894.4	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #3	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O	3902.3	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #4	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3985.8	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #5	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3994.8	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #6	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O	3892.7	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #7	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O	3905.0	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #8	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3986.8	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TMS,isomer #9	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3996.4	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #1	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O	3880.0	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #10	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3930.0	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #11	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O	3852.7	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #12	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3837.0	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #13	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3828.7	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #14	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3840.5	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #15	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3832.9	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #16	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3939.3	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #17	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3901.0	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #18	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3902.6	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #19	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3909.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #2	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O	3888.3	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #20	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3908.0	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #3	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3844.9	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #4	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3847.0	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #5	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O	3839.5	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #6	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3826.0	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #7	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3817.4	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #8	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3829.4	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TMS,isomer #9	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3820.0	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #1	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O	3875.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #10	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3781.2	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #11	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3831.2	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #12	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3830.8	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #13	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3805.8	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #14	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3801.3	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #15	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3870.9	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #2	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3851.2	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #3	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3862.0	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #4	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3856.4	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #5	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3868.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #6	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3807.2	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #7	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3809.3	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #8	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3806.3	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),4TMS,isomer #9	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3783.5	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),5TMS,isomer #1	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O	3870.0	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),5TMS,isomer #2	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C	3876.4	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),5TMS,isomer #3	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3841.8	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),5TMS,isomer #4	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3845.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),5TMS,isomer #5	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3803.8	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),5TMS,isomer #6	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3826.9	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),6TMS,isomer #1	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3850.9	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),1TBDMS,isomer #1	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O	4315.4	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),1TBDMS,isomer #2	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O	4325.9	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),1TBDMS,isomer #3	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O	4314.5	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),1TBDMS,isomer #4	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@@H]1O	4311.0	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),1TBDMS,isomer #5	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4399.6	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),1TBDMS,isomer #6	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4403.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #1	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O	4390.3	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #10	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@@H]1O	4422.2	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #11	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4458.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #12	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4454.0	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #13	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4444.7	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #14	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4441.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #15	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4554.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #2	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O	4395.2	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #3	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@@H]1O	4390.3	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #4	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4460.0	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #5	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4467.5	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #6	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O	4409.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #7	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@@H]1O	4407.6	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #8	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4471.3	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),2TBDMS,isomer #9	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4478.6	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #1	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O	4611.7	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #10	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4568.6	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #11	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@@H]1O	4549.6	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #12	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4582.8	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #13	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4570.2	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #14	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4564.9	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #15	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4552.6	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #16	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4592.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #17	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4558.2	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #18	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4552.5	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #19	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4572.9	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #2	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@@H]1O	4594.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #20	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4552.7	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #3	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4524.2	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #4	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4516.6	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #5	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@@H]1O	4524.6	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #6	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4556.5	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #7	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4546.1	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #8	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4536.3	Semi standard non polar	33892256
Cyanidin 3-O-(6''-acetyl-arabinoside),3TBDMS,isomer #9	CC(=O)OC[C@H]1O[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4526.3	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 - Cyanidin 3-O-(6''-acetyl-arabinoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pdi-9403300000-108ac11557402979555e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-(6''-acetyl-arabinoside) GC-MS (3 TMS) - 70eV, Positive	splash10-08fr-6400019000-2a1767451af0db19b784	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-(6''-acetyl-arabinoside) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-O-(6''-acetyl-arabinoside) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-acetyl-arabinoside) 10V, Positive-QTOF	splash10-03di-1100900000-895cfd2acadfda9c739a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-acetyl-arabinoside) 20V, Positive-QTOF	splash10-03di-1100900000-1f88ba95de5d8a12f595	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-acetyl-arabinoside) 40V, Positive-QTOF	splash10-06to-9510000000-f23ec96b2451b7b1b236	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-acetyl-arabinoside) 10V, Negative-QTOF	splash10-08fr-9100700000-449c608a1f95c1983920	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-acetyl-arabinoside) 20V, Negative-QTOF	splash10-0a4i-9000100000-82f6c28b10cf49c56d19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-acetyl-arabinoside) 40V, Negative-QTOF	splash10-0a4i-9100000000-de1c386356632e12df97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-acetyl-arabinoside) 10V, Positive-QTOF	splash10-00kr-0053900000-f7aef338e8b853bbfdfb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-acetyl-arabinoside) 20V, Positive-QTOF	splash10-000i-1597800000-f09145fd6b750b5e6c42	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-acetyl-arabinoside) 40V, Positive-QTOF	splash10-000l-3190100000-b763cc0490985618ac57	2021-09-22	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

FooDB ID

FDB000022

KNApSAcK ID

Not Available

Chemspider ID

30776743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750819

PDB ID

Not Available

ChEBI ID

180738

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Cyanidin 3-O-(6''-acetyl-arabinoside) (HMDB0029238)

MOL for HMDB0029238 (Cyanidin 3-O-(6''-acetyl-arabinoside))

3D MOL for HMDB0029238 (Cyanidin 3-O-(6''-acetyl-arabinoside))

3D SDF for HMDB0029238 (Cyanidin 3-O-(6''-acetyl-arabinoside))

3D-SDF for HMDB0029238 (Cyanidin 3-O-(6''-acetyl-arabinoside))

PDB for HMDB0029238 (Cyanidin 3-O-(6''-acetyl-arabinoside))

3D PDB for HMDB0029238 (Cyanidin 3-O-(6''-acetyl-arabinoside))

SMILES for HMDB0029238 (Cyanidin 3-O-(6''-acetyl-arabinoside))

INCHI for HMDB0029238 (Cyanidin 3-O-(6''-acetyl-arabinoside))

Structure for HMDB0029238 (Cyanidin 3-O-(6''-acetyl-arabinoside))

3D Structure for HMDB0029238 (Cyanidin 3-O-(6''-acetyl-arabinoside))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra