caffeic acid 3-sulfate(2-) (CHEBI:133740)

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ChEBI Name	caffeic acid 3-sulfate(2−)

ChEBI ID	CHEBI:133740

ChEBI ASCII Name	caffeic acid 3-sulfate(2-)

Definition	A phenyl sulfate oxoanion obtained by deprotonation of the sulfo and carboxy groups of caffeic acid 3-sulfate; major species at pH 7.3.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C9H6O7S

Net Charge

-2

Average Mass

258.206

Monoisotopic Mass

257.98452

InChI

InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/p-2/b4-2+

InChIKey

VWQNTRNACRFUCQ-DUXPYHPUSA-L

SMILES

O(C=1C=C(/C=C/C([O-])=O)C=CC1O)S([O-])(=O)=O

Roles Classification
Biological Role(s):	human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. human blood serum metabolite Any metabolite (endogenous or exogenous) found in human blood serum samples.

ChEBI Ontology
Outgoing	caffeic acid 3-sulfate(2−) (CHEBI:133740) has functional parent trans-caffeic acid (CHEBI:16433) caffeic acid 3-sulfate(2−) (CHEBI:133740) has role human blood serum metabolite (CHEBI:85234) caffeic acid 3-sulfate(2−) (CHEBI:133740) has role human urinary metabolite (CHEBI:84087) caffeic acid 3-sulfate(2−) (CHEBI:133740) has role human xenobiotic metabolite (CHEBI:76967) caffeic acid 3-sulfate(2−) (CHEBI:133740) is a phenyl sulfate oxoanion (CHEBI:140317) caffeic acid 3-sulfate(2−) (CHEBI:133740) is a unsaturated fatty acid anion (CHEBI:2580) caffeic acid 3-sulfate(2−) (CHEBI:133740) is conjugate base of caffeic acid 3-sulfate (CHEBI:90242)

Incoming	caffeic acid 3-sulfate (CHEBI:90242) is conjugate acid of caffeic acid 3-sulfate(2−) (CHEBI:133740)

IUPAC Name

(2E)-3-[4-hydroxy-3-(sulfonatooxy)phenyl]prop-2-enoate

Last Modified

04 April 2018