Marvin  06040716032D          

 32 35  0  0  0  0            999 V2000
   -1.3438    0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852    0.7938    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0582    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727    0.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    2.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    2.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    0.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -0.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -1.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7997   -2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -2.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9431   -1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -2.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9431   -3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -3.3313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5141   -4.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -2.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0852   -3.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -2.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  3  1  0  0  0  0
  7  2  1  0  0  0  0
  2  9  2  0  0  0  0
  9  4  1  0  0  0  0
  6  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  6 11  1  0  0  0  0
  5 20  1  0  0  0  0
 20 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 14 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  2  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 24  1  0  0  0  0
 24 25  1  6  0  0  0
 26 27  1  1  0  0  0
 28 29  1  6  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  CHG  1   6   1
M  END
> <ID>
CHEBI:28426

> <NAME>
cyanidin 3-O-beta-D-glucoside

> <DEFINITION>
An anthocyanin cation that is a cyanidin cation linked to a ?-D-glucosyl moiety at position 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3974; CHEBI:23429

> <SYNONYM>
Cyanidin 3-O-glucoside; Cyanidin 3-O-glucoside; Cyanidin 3-O-beta-D-glucoside

> <IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl beta-D-glucopyranoside

> <FORMULA>
C21H21O11

> <MASS>
449.38484

> <MONOISOTOPIC_MASS>
449.10784

> <CHARGE>
1

> <SMILES>
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1

> <INCHIKEY>
RKWHWFONKJEUEF-GQUPQBGVSA-O

> <CAS_REGISTRY_NUMBER>
7084-24-4

> <REAXYS_REGISTRY_NUMBER>
1695615

> <KEGG_COMPOUND_ACCESSION>
C08604

> <KNAPSACK_ACCESSION>
C00002374

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12010110

$$$$