Summary

IMPPAT Phytochemical identifier: IMPHY007034

Phytochemical name: Cyanidin 4'-glucoside

Synonymous chemical names:
cyanidin 4'-glucoside

External chemical identifiers:
CID:73981555, ChEBI:175594

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Chemical structure information

SMILES:
OCC1OC(Oc2ccc(cc2O)c2[o+]c3cc(O)cc(c3cc2O)O)C(C(C1O)O)O

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

InChIKey:
CSNMEDJMOXSNRZ-UHFFFAOYSA-O

DeepSMILES:
OCCOCOcccccc6O)))c[o+]cccO)ccc6cc%10O))))O)))))))))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[o+]c(-c3ccc(OC4CCCCO4)cc3)ccc2c1

Scaffold Graph/Node level:
C1CCC(OC2CCC(C3CCC4CCCCC4O3)CC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(C3CCC4CCCCC4C3)CC2)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: 2.182

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Chemical structure download