Summary

IMPPAT Phytochemical identifier: IMPHY007381

Phytochemical name: Malvidin 3-arabinoside

Synonymous chemical names:
malvidin 3-arabinoside, malvidin-3-arabinoside

External chemical identifiers:
CID:91810654, FDASRS:P80A93IF7N, MolPort-039-338-984

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Chemical structure information

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

InChI:
InChI=1S/C22H22O11.ClH/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21;/h3-7,13,18,20,22,25-26,28H,8H2,1-2H3,(H2-,23,24,27);1H/t13-,18-,20+,22-;/m0./s1

InChIKey:
FXWDXPVECLXGRZ-XIGYXKQDSA-N

DeepSMILES:
COcccccc6O))OC))))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: 1.707

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Chemical structure download