Marvin  06290611132D          

 32 34  0  0  1  0            999 V2000
   -1.4520    0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230    0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230    1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    2.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -0.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    1.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    2.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -0.9315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4059   -1.3440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0230   -1.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -2.1690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0230   -2.1690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6914   -2.5815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1204   -2.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -0.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -3.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -2.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -3.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    1.5435    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7375    4.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 31  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 31  1  0  0  0  0
  2  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
  8 10  1  0  0  0  0
 16  3  1  0  0  0  0
 17  6  1  0  0  0  0
 18 15  1  0  0  0  0
  7 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  6  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 25  1  0  0  0  0
 24 29  1  1  0  0  0
 25 28  1  6  0  0  0
 29 30  1  0  0  0  0
M  CHG  2  31   1  32  -1
M  END
> <ID>
CHEBI:36122

> <NAME>
pelargonidin 3-O-beta-D-glucoside chloride

> <DEFINITION>
A member of the class of anthocyanin chlorides that has pelargonidin 3-O-β-D-glucoside as the cationic counterpart.

> <STAR>
3

> <IUPAC_NAME>
3-(beta-D-glucopyranosyloxy)-4',5,7-trihydroxyflavylium chloride

> <FORMULA>
C21H21ClO10

> <MASS>
468.83814

> <MONOISOTOPIC_MASS>
468.08232

> <CHARGE>
0

> <SMILES>
[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1

> <INCHIKEY>
CAHGSEFWVUVGGL-UBNZBFALSA-N

> <CAS_REGISTRY_NUMBER>
18466-51-8

> <REAXYS_REGISTRY_NUMBER>
3901091

> <CHEMIDPLUS>
18466-51-8

$$$$