Summary

IMPPAT Phytochemical identifier: IMPHY012458

Phytochemical name: 3-(Galactosyloxy)-3',4',5,7-tetrahydroxyflavylium chloride

Synonymous chemical names:
cyanidin-3-galactoside

External chemical identifiers:
CID:10299753, ChEMBL:CHEMBL2259984

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Chemical structure information

SMILES:
OC[C@H]1OC(Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@H]1O)O)O.[Cl-]

InChI:
InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21?;/m1./s1

InChIKey:
YTMNONATNXDQJF-IKMIHYQTSA-N

DeepSMILES:
OC[C@H]OCOccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))[C@@H][C@H][C@H]6O))O))O.[Cl-]

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)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: 2.051

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Chemical structure download