Summary

IMPPAT Phytochemical identifier: IMPHY006698

Phytochemical name: Malvidin-3-O-(6-p-coumaroyl)glucoside

Synonymous chemical names:
malvidin 3-o-(6-o-p-coumaroyl)glucoside

External chemical identifiers:
CID:71308234

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)O

InChI:
InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m0/s1

InChIKey:
HXQOVGDXCHFLOP-VNAFEJHWSA-O

DeepSMILES:
COcccccc6O))OC))))c[o+]cccO)ccc6cc%10O[C@H]O[C@@H]COC=O)/C=C/cccccc6))O))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))))O

Functional groups:
CO, c/C=C/C(=O)OC, cO, cOC, cO[C@H](C)OC, c[o+]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3ccccc3[o+]c2-c2ccccc2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2CC3CCCCC3OC2C2CCCCC2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CC3CCCCC3CC2C2CCCCC2)C1

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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: 1.573

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Chemical structure download