Summary

IMPPAT Phytochemical identifier: IMPHY001266

Phytochemical name: Petunidin 3-glucoside

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

External chemical identifiers:
CID:443651, ChEMBL:CHEMBL1784264, ChEBI:31985, ZINC:ZINC000004102355

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Chemical structure information

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

InChI:
InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1

InChIKey:
CCQDWIRWKWIUKK-QKYBYQKWSA-O

DeepSMILES:
OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccO)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: 2.1

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Chemical structure download