Marvin  08221311192D          

 23 24  0  0  0  0            999 V2000
   -0.7457   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    0.1875    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4601    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -1.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -2.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    2.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213    1.6818    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 16  8  1  0  0  0  0
  7  9  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
  9 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  CHG  2   5   1  23  -1
M  END
> <ID>
CHEBI:75033

> <NAME>
peonidin chloride

> <DEFINITION>
An anthocyanidin chloride that has peonidin as the cationic component.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7987

> <SYNONYM>
Peonidin; 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride; 3,4',5,7-tetrahydroxy-3'-methoxyflavylium chloride

> <IUPAC_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium chloride

> <FORMULA>
C16H13ClO6

> <MASS>
336.72400

> <MONOISOTOPIC_MASS>
336.04007

> <CHARGE>
0

> <SMILES>
[Cl-].COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O

> <INCHI>
InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H

> <INCHIKEY>
OGBSHLKSHNAPEW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
134-01-0

> <REAXYS_REGISTRY_NUMBER>
3924296

> <CHEMIDPLUS>
134-01-0

> <KEGG_COMPOUND_ACCESSION>
C08726

> <WIKIPEDIA_ACCESSION>
Peonidin

> <PUBMED_CITATION>
23419068; 23419638

$$$$