Marvin  01051010342D          

 22 24  0  0  1  0            999 V2000
    9.1595   -3.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8726   -2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5879   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5886   -3.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3040   -4.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190   -3.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0143   -3.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2984   -2.5979    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   12.7262   -2.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4404   -2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1519   -2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1473   -1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4253   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7169   -1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8586   -1.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4174   -0.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7350   -4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8686   -2.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -5.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1607   -3.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4462   -2.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 21  1  2  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  5  6  2  0  0  0  0
 12 15  1  0  0  0  0
  3  2  2  0  0  0  0
 13 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  2 21  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  7  9  1  0  0  0  0
  1 19  1  0  0  0  0
  9 10  2  0  0  0  0
  3  4  1  0  0  0  0
 10 11  1  0  0  0  0
 19  4  2  0  0  0  0
 11 12  2  0  0  0  0
  4  5  1  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1   8   1
M  END
> <ID>
CHEBI:28436

> <NAME>
delphinidin

> <DEFINITION>
An anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at the 3-, 5- and 7-positions and a 3,4,5-trihydroxyphenyl group at the 2-position. It is a plant pigment responsible for the colours of the plants of the genera Viola and Delphinium.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:4382; CHEBI:23600

> <SYNONYM>
3,3',4',5,5',7-Hexahydroxyflavylium

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

> <FORMULA>
C15H11O7

> <MASS>
303.24360

> <MONOISOTOPIC_MASS>
303.04993

> <CHARGE>
1

> <SMILES>
Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1

> <INCHI>
InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1

> <INCHIKEY>
JKHRCGUTYDNCLE-UHFFFAOYSA-O

> <BEILSTEIN_REGISTRY_NUMBER>
1691007

> <CAS_REGISTRY_NUMBER>
13270-61-6

> <REAXYS_REGISTRY_NUMBER>
1691007

> <CHEMIDPLUS>
13270-61-6

> <KEGG_COMPOUND_ACCESSION>
C05908

> <KNAPSACK_ACCESSION>
C00020091

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12010001

> <WIKIPEDIA_ACCESSION>
Delphinidin

> <PUBMED_CITATION>
11906973; 12871827; 16902416; 18948740; 23129091

$$$$