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1-Feruloyl-5-caffeoylquinic acid

Properties

Image

Occurences in reactions

MNX_ID

MNXM115923

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

formula

C₂₆H₂₆O₁₂

charge

mass

530.14243

reference

hmdb:HMDB0041643

InChIKey

WBACKTNTXNGGBO-BQYLRUKMSA-N

InChI

InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(32)38-26(25(34)35)12-19(30)24(33)21(13-26)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1

SMILES

COc1cc(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)ccc1O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0041643	1-Feruloyl-5-caffeoylquinic acid (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-1-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid (1R,3R,4S,5R)-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-1-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate 1-Feruloyl-5-caffeoylquinate
hmdb:HMDB41643	secondary/obsolete/fantasy identifier