EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:90242 - caffeic acid 3-sulfate

Default Structure
ChEBI IDCHEBI:90242
ChEBI Namecaffeic acid 3-sulfate
Stars
DefinitionAn aryl sulfate that is trans-caffeic acid in which the phenolic hydrogen at position 3 is replaced by a sulfo group. A metabolite from coffee.
Last Modified9 March 2018
Submittermwilliams
DownloadsMolfile
FormulaC9H8O7S
Net Charge0
Average Mass260.223
Monoisotopic Mass259.99907
SMILESO=C(O)/C=C/c1ccc(O)c(OS(=O)(=O)O)c1
InChIInChI=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)/b4-2+
InChIKeyVWQNTRNACRFUCQ-DUXPYHPUSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (20842300)
Phyllanthus niruri (ncbitaxon:296034) - MetaboLights (MTBLS224)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
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 Relation(s)
caffeic acid 3-sulfate (CHEBI:90242) has functional parent trans-caffeic acid (CHEBI:16433)
caffeic acid 3-sulfate (CHEBI:90242) has role human blood serum metabolite (CHEBI:85234)
caffeic acid 3-sulfate (CHEBI:90242) has role human urinary metabolite (CHEBI:84087)
caffeic acid 3-sulfate (CHEBI:90242) has role human xenobiotic metabolite (CHEBI:76967)
caffeic acid 3-sulfate (CHEBI:90242) is a aryl sulfate (CHEBI:37919)
caffeic acid 3-sulfate (CHEBI:90242) is a monohydroxycinnamic acid (CHEBI:24688)
caffeic acid 3-sulfate (CHEBI:90242) is conjugate acid of caffeic acid 3-sulfate(2−) (CHEBI:133740)
Incoming Relation(s)
caffeic acid 3-sulfate(2−) (CHEBI:133740) is conjugate base of caffeic acid 3-sulfate (CHEBI:90242)
IUPAC Name 
(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoic acid
Synonyms  Source
caffeic acid 3'-O-sulfateChEBI
caffeic acid 3-O-sulfateChEBI
caffeic acid 3'-sulfateChEBI
caffeic acid 3-sulphateChEBI
Manual XrefsDatabases
HMDB0041706HMDB
Registry NumbersSources
Reaxys:6603942Reaxys
Citations