Summary

IMPPAT Phytochemical identifier: IMPHY005284

Phytochemical name: Cyanidin monoglucoside

Synonymous chemical names:
1-methoxybut-1-en-3-yne, cyanidin-monoglycoside

External chemical identifiers:
CID:185664

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1ccc(c(c1)O)O.[Cl-]

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

InChIKey:
AOYDIFJAPBNESL-GIICXGHVSA-N

DeepSMILES:
OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O))O))OcccO)ccc6)[o+]ccc6)O))cccccc6)O))O.[Cl-]

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccc3ccc(OC4CCCOC4)cc3[o+]2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3CCC(OC4CCCOC4)CC3O2)CC1

Scaffold Graph level:
C1CCC(CC2CCC3CCC(C4CCCCC4)CC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Hydroxyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 1.981

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Chemical structure download