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Butyl 3-O-caffeoylquinate

Properties

Image

Occurences in reactions

MNX_ID

MNXM119948

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

formula

C₂₀H₂₆O₉

charge

mass

410.15768

reference

chebi:168635

InChIKey

VNLREARKISTOAD-ALCCZGGFSA-N

InChI

InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5-

SMILES

CCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\c2ccc(O)c(O)c2)C1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:168635 chebi:168635	Butyl 3-O-caffeoylquinate butyl 3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
hmdb:HMDB0034588	Butyl 3-O-caffeoylquinate Butyl 3-O-caffeoylquinic acid Butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate
hmdb:HMDB34588	secondary/obsolete/fantasy identifier