Summary

IMPPAT Phytochemical identifier: IMPHY001025

Phytochemical name: Cyanidin 3-gentiobioside

Synonymous chemical names:
cyanidin-3-gentiobioside

External chemical identifiers:
CID:44256722

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Chemical structure information

SMILES:
OCC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)cc(cc4[o+]c3c3ccc(c(c3)O)O)O)C(C([C@H]2O)O)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1/t17?,18?,19-,20+,21?,22?,23?,24?,26-,27-/m1/s1

InChIKey:
SOSQBIZNYUDNPG-DRJYJPDGSA-O

DeepSMILES:
OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))CC[C@H]6O))O))O)))))))CC[C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)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: 1.825

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Chemical structure download