Marvin  08191309472D          

 24 26  0  0  0  0            999 V2000
   16.9240   -6.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2075   -7.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6335   -7.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9240   -5.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3500   -6.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6403   -5.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3535   -5.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0596   -7.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6439   -4.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0665   -5.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7761   -6.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9308   -4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4930   -6.7581    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   14.7786   -7.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7786   -7.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4930   -8.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2075   -7.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0641   -6.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496   -7.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496   -7.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0641   -8.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6352   -6.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0641   -9.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9220   -8.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6  7  1  0  0  0  0
 17  2  2  0  0  0  0
 13  2  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 21 15  1  0  0  0  0
 14 15  1  0  0  0  0
 18 14  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  CHG  1  13   1
M  END
> <ID>
CHEBI:6674

> <NAME>
malvidin

> <DEFINITION>
An anthocyanidin cation that is delphinidin carrying methyl substituents at positions 3' and 5'.

> <STAR>
3

> <SYNONYM>
Malvidin; 3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion

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

> <FORMULA>
C17H15O7

> <MASS>
331.29680

> <MONOISOTOPIC_MASS>
331.08123

> <CHARGE>
1

> <SMILES>
COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O

> <INCHI>
InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1

> <INCHIKEY>
KZMACGJDUUWFCH-UHFFFAOYSA-O

> <BEILSTEIN_REGISTRY_NUMBER>
1691742

> <CAS_REGISTRY_NUMBER>
10463-84-0

> <REAXYS_REGISTRY_NUMBER>
1691742

> <CHEMIDPLUS>
10463-84-0

> <KEGG_COMPOUND_ACCESSION>
C08716

> <KNAPSACK_ACCESSION>
C00020647

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12010004

> <METACYC_ACCESSION>
CPD-15051

> <WIKIPEDIA_ACCESSION>
Malvidin

> <PUBMED_CITATION>
23755222

$$$$