Summary

IMPPAT Phytochemical identifier: IMPHY001267

Phytochemical name: Oenin

Synonymous chemical names:
malvidin 3-o-glucoside, malvidin-3-glucoside

External chemical identifiers:
CID:443652, ChEMBL:CHEMBL403236, ChEBI:31799, ZINC:ZINC000004102356, SureChEMBL:SCHEMBL6139047

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1

InChIKey:
PXUQTDZNOHRWLI-OXUVVOBNSA-O

DeepSMILES:
OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccOC))ccc6)OC)))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cO, cOC, cO[C@@H](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: 1.886

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Chemical structure download