Summary

IMPPAT Phytochemical identifier: IMPHY010203

Phytochemical name: Petunidin-3-arabinoside

Synonymous chemical names:
petunidin-3-arabinoside

Chemical structure information

SMILES:
COc1cc(cc(c1O)O)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O.[Cl-]

InChI:
InChI=1S/C21H20O11.ClH/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20;/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26);1H/t13-,18-,19+,21-;/m0./s1

InChIKey:
DGLWRNZJQCODBU-IMBWBGPSSA-N

DeepSMILES:
COcccccc6O))O)))c[o+]cccO)ccc6cc%10O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))O.[Cl-]

Functional groups:
CO, [Cl-], 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: 1.922

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Chemical structure download