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

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

ChEBI ID	CHEBI:133740
ChEBI Name	caffeic acid 3-sulfate(2−)
Stars
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.
Last Modified	4 April 2018
Submitter	jjtluanloet
Downloads	Molfile

Formula	C9H6O7S
Net Charge	-2
Average Mass	258.207
Monoisotopic Mass	257.98452
SMILES	O=C([O-])/C=C/c1ccc(O)c(OS(=O)(=O)[O-])c1
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

Roles Classification

human blood serum metabolite Any metabolite (endogenous or exogenous) found in human blood serum samples.

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.

ChEBI Ontology

Outgoing Relation(s)
	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 Relation(s)
Incoming Relation(s)	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

Synonyms	Source
caffeate sulfate(2−)	ChEBI
caffeic acid sulfate	ChEBI