Summary

IMPPAT Phytochemical identifier: IMPHY010047

Phytochemical name: Cyanidin 5-glucoside 3-sambubioside

Synonymous chemical names:
cyanidin-3-sambubioside-5-glucoside

External chemical identifiers:
CID:74976933

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Chemical structure information

SMILES:
OCC1OC(Oc2cc3c(cc(cc3[o+]c2c2ccc(c(c2)O)O)O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)OC1OCC(C(C1O)O)O

InChI:
InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1

InChIKey:
OLBLWNPOURNBCY-UHFFFAOYSA-O

DeepSMILES:
OCCOCOcccccccc6[o+]c%10cccccc6)O))O)))))))))O)))OCOCCO))CCC6O))O))O)))))))))))CCC6O))O))OCOCCCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2OCCCC2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2OCCCC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)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: 1.858

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Chemical structure download