Summary

IMPPAT Phytochemical identifier: IMPHY009908

Phytochemical name: Cyanidin 3-malonylglucoside

Synonymous chemical names:
cyanidin-3-malonylglucoside

External chemical identifiers:
CID:10143380

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Chemical structure information

SMILES:
OC(=O)CC(=O)OCC1OC(Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1

InChIKey:
ROQLTZUOXIQBDO-UHFFFAOYSA-O

DeepSMILES:
OC=O)CC=O)OCCOCOccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))CCC6O))O))O

Functional groups:
CC(=O)O, CO, COC(C)=O, 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: 1.954

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Chemical structure download