Summary

IMPPAT Phytochemical identifier: IMPHY012233

Phytochemical name: Malvidin 3,5-diglucoside

Synonymous chemical names:
malvidin and its 3,5-diglucoside

External chemical identifiers:
CID:73608, SureChEMBL:SCHEMBL3769735

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)c([o+]3)c2cc(OC)c(c(c2)OC)O)[C@@H](C([C@@H]1O)O)O.[Cl-]

InChI:
InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19+,21-,22+,23?,24-,25-,26+,28-,29+;/m1./s1

InChIKey:
RHKJIVJBQJXLBY-KZQMINNISA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6ccO[C@H]O[C@@H]CO))[C@@H][C@H][C@@H]6O))O))O))))))c[o+]6)cccOC))ccc6)OC)))O)))))))))))))))[C@@H]C[C@@H]6O))O))O.[Cl-]

Functional groups:
CO, [Cl-], cO, cOC, cO[C@@H](C)OC, cO[C@H](C)OC, c[o+]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 1.413

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Chemical structure download