Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012271

Phytochemical name: Malvidin 3-glucoside-5-(6''-malonylglucoside)

Synonymous chemical names:
"malvidin 3-(6""-malonylglucoside)-5-glucoside"

External chemical identifiers:
CID:CID_44256994

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc3c(O[C@@H]4OC(COC(=O)CC(=O)C)[C@H]([C@@H](C4O)O)O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C33H38O19/c1-12(35)4-23(37)47-11-22-26(40)28(42)30(44)32(52-22)49-17-8-14(36)7-16-15(17)9-20(50-33-29(43)27(41)25(39)21(10-34)51-33)31(48-16)13-5-18(45-2)24(38)19(6-13)46-3/h5-9,21-22,25-30,32-34,39-44H,4,10-11H2,1-3H3,(H-,36,38)/p+1/t21?,22?,25-,26-,27?,28+,29?,30?,32-,33-/m1/s1

InChIKey:
HZAKNKYJKHNQEI-MANFDWTISA-O

DeepSMILES:
OCCO[C@@H]OccccO[C@@H]OCCOC=O)CC=O)C))))))[C@H][C@@H]C6O))O))O))))))cccc6[o+]c%10cccOC))ccc6)OC)))O)))))))))O))))))))CC[C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP-Likeness score: 1.479

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Chemical structure download