Summary

IMPPAT Phytochemical identifier: IMPHY013383

Phytochemical name: Malvidin 3-rutinoside-5-glucoside

Synonymous chemical names:
malvidin-3-rutinoside-5-glucoside

External chemical identifiers:
CID:44256985, ChEBI:168272

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(CO[C@@H]4OC(C)[C@@H]([C@@H](C4O)O)O)[C@H](C(C2O)O)O)c([o+]3)c2cc(OC)c(c(c2)OC)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C35H44O21/c1-11-22(38)26(42)29(45)33(51-11)50-10-21-25(41)28(44)31(47)35(56-21)54-19-8-14-15(52-32(19)12-4-17(48-2)23(39)18(5-12)49-3)6-13(37)7-16(14)53-34-30(46)27(43)24(40)20(9-36)55-34/h4-8,11,20-22,24-31,33-36,38,40-47H,9-10H2,1-3H3,(H-,37,39)/p+1/t11?,20?,21?,22-,24+,25+,26-,27-,28?,29?,30?,31?,33+,34+,35+/m0/s1

InChIKey:
JCSRMPOVJLVJEB-FECJGFIUSA-O

DeepSMILES:
OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H]CC6O))O))O))))))c[o+]6)cccOC))ccc6)OC)))O)))))))))))))))C[C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCC(COC3CCCCO3)O2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCC(COC3CCCCO3)O2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CC4C(CC5CCCCC5)CCCC4CC3C3CCCCC3)C2)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: 1.581

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Chemical structure download