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1,5-Diferuloylquinic acid

Properties

Image

Occurences in reactions

MNX_ID

MNXM115776

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₂₇H₂₈O₁₂

charge

mass

544.15808

reference

hmdb:HMDB0041641

InChIKey

YSOVEZGZSWEECD-HPMQQOSDSA-N

InChI

InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35,13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,33H,13-14H2,1-2H3,(H,34,35)/b9-5+,10-6+/t19-,22-,25+,27-/m1/s1

SMILES

COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](OC(=O)/C=C/c3ccc(O)c(OC)c3)(C(=O)O)C[C@@H](O)[C@@H]2O)ccc1O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0041641	1,5-Diferuloylquinic acid (1R,3R,4S,5R)-3,4-Dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylate (1R,3R,4S,5R)-3,4-dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid 1,5-Diferuloylquinate
hmdb:HMDB41641	secondary/obsolete/fantasy identifier