Summary

IMPPAT Phytochemical identifier: IMPHY009517

Phytochemical name: 3,3',4',5,5',7-Hexahydroxyflavylium

Synonymous chemical names:
delphindin

External chemical identifiers:
CID:128853, ChEMBL:CHEMBL276780, ChEBI:28436, ZINC:ZINC000003777403, FDASRS:031A4BN94T, SureChEMBL:SCHEMBL22370

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O

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

DeepSMILES:
OcccO)ccc6)[o+]ccc6)O))cccO)ccc6)O))O

Functional groups:
cO, c[o+]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccc3ccccc3[o+]2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Hydroxyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 1.714

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Chemical structure download