Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:54:45 UTC

Update Date

2021-09-23 03:54:45 UTC

HMDB ID

HMDB0301949

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Carboxypyranocyanidin 3-O-beta-glucopyranoside

Description

5-carboxypyranocyanidin 3-o-beta-glucopyranoside is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. 5-carboxypyranocyanidin 3-o-beta-glucopyranoside is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 5-carboxypyranocyanidin 3-o-beta-glucopyranoside can be found in garden onion, which makes 5-carboxypyranocyanidin 3-o-beta-glucopyranoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241221362D          

 37 41  0  0  0  0            999 V2000
   -3.7714    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    1.9447    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    4.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -3.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -1.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3239   -1.8488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7364   -1.1343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3239   -0.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5011   -0.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9136    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -2.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13  8  1  0  0  0  0
  5  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
  2 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  9 33  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 31 34  1  6  0  0  0
 28 35  1  1  0  0  0
 29 36  1  6  0  0  0
 30 37  1  1  0  0  0
 35 26  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0301949
     RDKit          3D
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside
 58 62  0  0  0  0  0  0  0  0999 V2000
    0.9781   -4.2602    2.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -4.6057    2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -5.8685    2.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -3.7250    1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341   -2.4994    1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.6110    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -0.3150    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    0.0902    0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -0.2527   -0.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4075   -0.7526    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -0.1496    1.1283 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5656    0.4165    2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    1.0266    2.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    0.8107    0.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8056    0.0567   -0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    1.6256   -0.5760 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6636    2.7015    0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    0.6700   -1.0634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7491   -0.1006   -2.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    0.4366   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    1.7898   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    2.3534   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    3.6625   -2.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    4.5057   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    5.8301   -2.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    3.9791   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    4.7721   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    2.6332   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -0.0550   -1.0025 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4192   -1.2351   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496   -1.6891   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632   -2.9456   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3064   -3.3902   -1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -3.7399   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -3.3090    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -2.0399    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -4.1456    1.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -5.9989    2.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -2.1564    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -1.1601   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -0.9835    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -0.4883    3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    1.0007    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    1.9968    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075    1.4380    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -0.5079   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.0341   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    2.5411    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    1.1893   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -0.8572   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    1.6850   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    4.0610   -3.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    6.5194   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    5.7267   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    2.2789    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502   -1.0074   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1032   -3.2273   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -4.7548    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 20 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37  4  1  0
 36  6  2  0
 18  9  1  0
 28 21  1  0
 36 30  1  0
  3 38  1  0
  5 39  1  0
  9 40  1  6
 11 41  1  1
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 16 47  1  6
 17 48  1  0
 18 49  1  6
 19 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 27 54  1  0
 28 55  1  0
 31 56  1  0
 33 57  1  0
 34 58  1  0
M  CHG  1  29   1
M  END

  Mrv0541 02241221362D          

 37 41  0  0  0  0            999 V2000
   -3.7714    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    1.9447    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    4.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -3.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -1.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3239   -1.8488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7364   -1.1343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3239   -0.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5011   -0.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9136    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -2.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13  8  1  0  0  0  0
  5  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
  2 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  9 33  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 31 34  1  6  0  0  0
 28 35  1  1  0  0  0
 29 36  1  6  0  0  0
 30 37  1  1  0  0  0
 35 26  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0301949

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(O)=C(O)C=C2)=C34)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O13/c25-7-16-18(29)19(30)20(31)24(36-16)37-22-10-6-15(23(32)33)34-13-4-9(26)5-14(17(10)13)35-21(22)8-1-2-11(27)12(28)3-8/h1-6,16,18-20,24-25,29-31H,7H2,(H3-,26,27,28,32,33)/p+1/t16-,18-,19+,20-,24+/m1/s1

> <INCHI_KEY>
DTHNDBFHAFORNZ-KXJGTOPRSA-O

> <FORMULA>
C24H21O13

> <MOLECULAR_WEIGHT>
517.4157

> <EXACT_MASS>
517.098215758

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
48.39403633353735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-carboxy-3-(3,4-dihydroxyphenyl)-11-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.607599999999999

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.228953768505082

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1943064838853727

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092382294645

> <JCHEM_POLAR_SURFACE_AREA>
219.73999999999995

> <JCHEM_REFRACTIVITY>
131.4478

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-carboxy-3-(3,4-dihydroxyphenyl)-11-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301949
     RDKit          3D
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside
 58 62  0  0  0  0  0  0  0  0999 V2000
    0.9781   -4.2602    2.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -4.6057    2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -5.8685    2.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -3.7250    1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341   -2.4994    1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.6110    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -0.3150    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    0.0902    0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -0.2527   -0.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4075   -0.7526    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -0.1496    1.1283 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5656    0.4165    2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    1.0266    2.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    0.8107    0.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8056    0.0567   -0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    1.6256   -0.5760 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6636    2.7015    0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    0.6700   -1.0634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7491   -0.1006   -2.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    0.4366   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    1.7898   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    2.3534   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    3.6625   -2.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    4.5057   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    5.8301   -2.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    3.9791   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    4.7721   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    2.6332   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -0.0550   -1.0025 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4192   -1.2351   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496   -1.6891   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632   -2.9456   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3064   -3.3902   -1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -3.7399   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -3.3090    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -2.0399    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -4.1456    1.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -5.9989    2.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -2.1564    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -1.1601   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -0.9835    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -0.4883    3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    1.0007    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    1.9968    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075    1.4380    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -0.5079   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.0341   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    2.5411    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    1.1893   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -0.8572   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    1.6850   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    4.0610   -3.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    6.5194   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    5.7267   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    2.2789    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502   -1.0074   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1032   -3.2273   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -4.7548    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 20 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37  4  1  0
 36  6  2  0
 18  9  1  0
 28 21  1  0
 36 30  1  0
  3 38  1  0
  5 39  1  0
  9 40  1  6
 11 41  1  1
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 16 47  1  6
 17 48  1  0
 18 49  1  6
 19 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 27 54  1  0
 28 55  1  0
 31 56  1  0
 33 57  1  0
 34 58  1  0
M  CHG  1  29   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  C   UNK     0      -7.040   3.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.374   2.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.374   1.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.040   0.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.706   1.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.706   2.860   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.373   3.630   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -4.373   0.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.039   1.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.039   2.860   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.040  -0.990   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.706  -1.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.373  -0.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.705   3.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.372   5.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.705   5.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.372   2.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.962   3.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.962   5.170   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.296   5.940   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.372   7.480   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -9.707   3.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.706  -3.300   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.373  -4.070   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.040  -4.070   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.935  -6.118   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.705  -2.117   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.935  -3.451   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.605  -3.451   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.375  -2.117   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.605  -0.784   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.935  -0.784   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.705   0.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.375   0.550   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.705  -4.785   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.375  -4.785   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.915  -2.117   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    6    8    4                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    9   13    5                                                  
CONECT    9    8   10   33                                                  
CONECT   10    7    9   14                                                  
CONECT   11    4   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13    8   12                                                       
CONECT   14   10   16   17                                                  
CONECT   15   16   19   21                                                  
CONECT   16   14   15                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   15   18   20                                                  
CONECT   20   19                                                            
CONECT   21   15                                                            
CONECT   22    2                                                            
CONECT   23   12   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   35                                                            
CONECT   27   28   32                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   34                                                  
CONECT   32   27   31   33                                                  
CONECT   33    9   32                                                       
CONECT   34   31                                                            
CONECT   35   28   26                                                       
CONECT   36   29                                                            
CONECT   37   30                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0301949
HETATM    1  O1  UNL     1       0.978  -4.260   2.865  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.145  -4.606   2.439  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.594  -5.868   2.761  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.977  -3.725   1.624  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.534  -2.499   1.315  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.352  -1.611   0.504  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.946  -0.315   0.146  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.313   0.090   0.594  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.521  -0.253  -0.063  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.408  -0.753   0.844  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.561  -0.150   1.128  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.566   0.417   2.560  1.00  0.00           C  
HETATM   13  O5  UNL     1       4.773   1.027   2.800  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.148   0.811   0.157  1.00  0.00           C  
HETATM   15  O6  UNL     1       4.806   0.057  -0.843  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.110   1.626  -0.576  1.00  0.00           C  
HETATM   17  O7  UNL     1       2.664   2.702   0.139  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.072   0.670  -1.063  1.00  0.00           C  
HETATM   19  O8  UNL     1       2.749  -0.101  -2.078  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.799   0.437  -0.608  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.487   1.790  -1.016  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.208   2.353  -2.073  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.064   3.663  -2.468  1.00  0.00           C  
HETATM   24  C16 UNL     1      -1.177   4.506  -1.823  1.00  0.00           C  
HETATM   25  O9  UNL     1      -1.057   5.830  -2.251  1.00  0.00           O  
HETATM   26  C17 UNL     1      -0.455   3.979  -0.779  1.00  0.00           C  
HETATM   27  O10 UNL     1       0.448   4.772  -0.091  1.00  0.00           O  
HETATM   28  C18 UNL     1      -0.618   2.633  -0.391  1.00  0.00           C  
HETATM   29  O11 UNL     1      -2.983  -0.055  -1.003  1.00  0.00           O1+
HETATM   30  C19 UNL     1      -3.419  -1.235  -0.716  1.00  0.00           C  
HETATM   31  C20 UNL     1      -4.650  -1.689  -1.149  1.00  0.00           C  
HETATM   32  C21 UNL     1      -5.063  -2.946  -0.814  1.00  0.00           C  
HETATM   33  O12 UNL     1      -6.306  -3.390  -1.259  1.00  0.00           O  
HETATM   34  C22 UNL     1      -4.248  -3.740  -0.050  1.00  0.00           C  
HETATM   35  C23 UNL     1      -3.017  -3.309   0.394  1.00  0.00           C  
HETATM   36  C24 UNL     1      -2.604  -2.040   0.050  1.00  0.00           C  
HETATM   37  O13 UNL     1      -2.209  -4.146   1.176  1.00  0.00           O  
HETATM   38  H1  UNL     1      -1.593  -5.999   2.886  1.00  0.00           H  
HETATM   39  H2  UNL     1       0.422  -2.156   1.674  1.00  0.00           H  
HETATM   40  H3  UNL     1       1.193  -1.160  -0.685  1.00  0.00           H  
HETATM   41  H4  UNL     1       4.336  -0.984   1.207  1.00  0.00           H  
HETATM   42  H5  UNL     1       3.528  -0.488   3.231  1.00  0.00           H  
HETATM   43  H6  UNL     1       2.680   1.001   2.790  1.00  0.00           H  
HETATM   44  H7  UNL     1       4.781   1.997   2.621  1.00  0.00           H  
HETATM   45  H8  UNL     1       4.907   1.438   0.657  1.00  0.00           H  
HETATM   46  H9  UNL     1       5.522  -0.508  -0.450  1.00  0.00           H  
HETATM   47  H10 UNL     1       3.631   2.034  -1.488  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.284   2.541   1.014  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.305   1.189  -1.628  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.178  -0.857  -2.341  1.00  0.00           H  
HETATM   51  H14 UNL     1      -2.905   1.685  -2.582  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.641   4.061  -3.292  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.466   6.519  -1.876  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.568   5.727  -0.361  1.00  0.00           H  
HETATM   55  H18 UNL     1      -0.027   2.279   0.446  1.00  0.00           H  
HETATM   56  H19 UNL     1      -5.250  -1.007  -1.754  1.00  0.00           H  
HETATM   57  H20 UNL     1      -7.103  -3.227  -0.688  1.00  0.00           H  
HETATM   58  H21 UNL     1      -4.553  -4.755   0.237  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   38
CONECT    4    5    5   37
CONECT    5    6   39
CONECT    6    7   36   36
CONECT    7    8   20   20
CONECT    8    9
CONECT    9   10   18   40
CONECT   10   11
CONECT   11   12   14   41
CONECT   12   13   42   43
CONECT   13   44
CONECT   14   15   16   45
CONECT   15   46
CONECT   16   17   18   47
CONECT   17   48
CONECT   18   19   49
CONECT   19   50
CONECT   20   21   29
CONECT   21   22   22   28
CONECT   22   23   51
CONECT   23   24   24   52
CONECT   24   25   26
CONECT   25   53
CONECT   26   27   28   28
CONECT   27   54
CONECT   28   55
CONECT   29   30   30
CONECT   30   31   36
CONECT   31   32   32   56
CONECT   32   33   34
CONECT   33   57
CONECT   34   35   35   58
CONECT   35   36   37
END

HMDB0301949
     RDKit          3D
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside
 58 62  0  0  0  0  0  0  0  0999 V2000
    0.9781   -4.2602    2.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -4.6057    2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -5.8685    2.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -3.7250    1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341   -2.4994    1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.6110    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -0.3150    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    0.0902    0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -0.2527   -0.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4075   -0.7526    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -0.1496    1.1283 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5656    0.4165    2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    1.0266    2.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    0.8107    0.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8056    0.0567   -0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    1.6256   -0.5760 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6636    2.7015    0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    0.6700   -1.0634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7491   -0.1006   -2.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    0.4366   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    1.7898   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    2.3534   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    3.6625   -2.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    4.5057   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    5.8301   -2.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    3.9791   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    4.7721   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    2.6332   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -0.0550   -1.0025 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4192   -1.2351   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496   -1.6891   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632   -2.9456   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3064   -3.3902   -1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -3.7399   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -3.3090    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -2.0399    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -4.1456    1.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -5.9989    2.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -2.1564    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -1.1601   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -0.9835    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -0.4883    3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    1.0007    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    1.9968    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075    1.4380    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -0.5079   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.0341   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    2.5411    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    1.1893   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -0.8572   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    1.6850   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    4.0610   -3.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    6.5194   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    5.7267   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    2.2789    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502   -1.0074   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1032   -3.2273   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -4.7548    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 20 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37  4  1  0
 36  6  2  0
 18  9  1  0
 28 21  1  0
 36 30  1  0
  3 38  1  0
  5 39  1  0
  9 40  1  6
 11 41  1  1
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 16 47  1  6
 17 48  1  0
 18 49  1  6
 19 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 27 54  1  0
 28 55  1  0
 31 56  1  0
 33 57  1  0
 34 58  1  0
M  CHG  1  29   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Carboxypyranocyanidin 3-O-b-glucopyranoside	Generator
5-Carboxypyranocyanidin 3-O-β-glucopyranoside	Generator

Chemical Formula

C₂₄H₂₁O₁₃

Average Molecular Weight

517.4157

Monoisotopic Molecular Weight

517.098215758

IUPAC Name

7-carboxy-3-(3,4-dihydroxyphenyl)-11-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

Traditional Name

7-carboxy-3-(3,4-dihydroxyphenyl)-11-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(O)=C(O)C=C2)=C34)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C24H20O13/c25-7-16-18(29)19(30)20(31)24(36-16)37-22-10-6-15(23(32)33)34-13-4-9(26)5-14(17(10)13)35-21(22)8-1-2-11(27)12(28)3-8/h1-6,16,18-20,24-25,29-31H,7H2,(H3-,26,27,28,32,33)/p+1/t16-,18-,19+,20-,24+/m1/s1

InChI Key

DTHNDBFHAFORNZ-KXJGTOPRSA-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Heteroaromatic compound
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301949)

Food

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

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
logP	1.62	ALOGPS
logP	0.61	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	219.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.45 m³·mol⁻¹	ChemAxon
Polarizability	48.39 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	214.853	32859911
AllCCS	[M+H-H2O]+	212.908	32859911
AllCCS	[M+Na]+	217.135	32859911
AllCCS	[M+NH4]+	216.63	32859911
AllCCS	[M-H]-	213.022	32859911
AllCCS	[M+Na-2H]-	213.695	32859911
AllCCS	[M+HCOO]-	214.588	32859911
DeepCCS	[M-2H]-	240.259	30932474
DeepCCS	[M+Na]+	215.046	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4431.7	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4502.4	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	6320.4	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4405.6	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4498.5	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	6244.2	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4428.3	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4477.9	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	6249.2	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4287.9	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4544.5	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5972.6	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4255.7	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4537.3	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5911.4	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4294.7	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4521.1	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5910.3	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4282.7	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4535.0	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5945.2	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4250.2	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4527.1	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5883.0	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4288.4	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4510.6	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5882.3	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #26	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4361.7	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #26	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4499.4	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #26	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5877.8	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4326.8	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4490.4	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5817.6	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4362.8	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4473.7	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5815.5	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #32	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4388.0	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #32	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4506.7	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #32	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	5859.7	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #33	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4427.5	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #33	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4517.1	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #33	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	5806.4	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #34	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4393.6	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #34	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4487.9	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,4TMS,isomer #34	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5791.5	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4264.8	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4532.7	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5653.2	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4237.2	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4521.4	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5601.2	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4263.1	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4511.5	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5597.1	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4255.8	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4538.1	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	5625.5	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4282.3	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4549.6	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	5573.7	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4266.7	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4520.8	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5563.8	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4262.7	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4520.1	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	5629.0	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4239.0	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4508.8	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5577.2	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #23	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4263.1	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #23	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4498.4	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #23	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5573.0	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4249.8	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4525.1	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	5600.2	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4273.8	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4535.9	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	5548.8	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #29	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4259.4	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #29	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4507.7	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #29	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5539.2	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #31	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4304.3	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #31	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4483.6	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #31	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	5540.3	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #32	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4332.7	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #32	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4493.2	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #32	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	5489.1	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #33	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4309.6	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #33	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4464.6	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #33	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O[Si](C)(C)C)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5482.5	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #35	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4396.0	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #35	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4494.7	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #35	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5487.9	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[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](O)[C@@H]1O	4285.8	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[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](O)[C@@H]1O	4529.8	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[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](O)[C@@H]1O	5635.4	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4263.0	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4518.3	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	5583.0	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4296.6	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4508.6	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,5TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5578.8	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5089.3	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5049.8	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	6205.9	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5060.9	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5046.3	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	6155.0	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5078.8	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5029.1	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O[Si](C)(C)C(C)(C)C)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	6151.8	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	5084.6	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	5174.6	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O)OC4=C3C(=CC(O)=C4)[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	6214.7	Standard polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C3C(=CC(O)=CC3=[O+]C(C3=CC=C(O)C(O)=C3)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)O1	5096.9	Semi standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C3C(=CC(O)=CC3=[O+]C(C3=CC=C(O)C(O)=C3)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)O1	4959.4	Standard non polar	33892256
5-Carboxypyranocyanidin 3-O-beta-glucopyranoside,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C3C(=CC(O)=CC3=[O+]C(C3=CC=C(O)C(O)=C3)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)O1	6135.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside 10V, Positive-QTOF	splash10-014i-0100090000-af732782630120bee19b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside 20V, Positive-QTOF	splash10-0gb9-1200090000-1cdd3274fd5aa78c14d1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside 40V, Positive-QTOF	splash10-03dm-7901210000-b81a630bb6701eb88b50	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside 10V, Negative-QTOF	splash10-014i-2300090000-a0287c03f565878c72f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside 20V, Negative-QTOF	splash10-014i-6800090000-5b8302bbba187e1d3bf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside 40V, Negative-QTOF	splash10-0006-9500000000-838e34fab41fb364dd61	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001662

KNApSAcK ID

Not Available

Chemspider ID

30780078

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside (HMDB0301949)

MOL for HMDB0301949 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

3D MOL for HMDB0301949 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

3D SDF for HMDB0301949 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

3D-SDF for HMDB0301949 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

PDB for HMDB0301949 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

3D PDB for HMDB0301949 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

SMILES for HMDB0301949 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

INCHI for HMDB0301949 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

Structure for HMDB0301949 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

3D Structure for HMDB0301949 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra