CHEBI:90242 - caffeic acid 3-sulfate

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ChEBI Name caffeic acid 3-sulfate ChEBI ID CHEBI:90242 Definition An 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. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C9H8O7S Net Charge 0 Average Mass 260.222 Monoisotopic Mass 259.99907 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)/b4-2+ InChIKey VWQNTRNACRFUCQ-DUXPYHPUSA-N SMILES O(C=1C=C(/C=C/C(O)=O)C=CC1O)S(O)(=O)=O Metabolite of Species Details Phyllanthus niruri (NCBI:txid296034) See: MetaboLights Study Homo sapiens (NCBI:txid9606) See: PubMed Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) Biological Role(s): human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. human blood serum metabolite Any metabolite (endogenous or exogenous) found in human blood serum samples. human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. View more via ChEBI Ontology ChEBI Ontology Outgoing 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 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 Sources caffeic acid 3'-O-sulfate ChEBI caffeic acid 3'-sulfate ChEBI caffeic acid 3-O-sulfate ChEBI caffeic acid 3-sulphate ChEBI Manual Xref Database HMDB0041706 HMDB View more database links Registry Number Type Source 6603942 Reaxys Registry Number Reaxys Citations Types Sources 19460943 PubMed citation Europe PMC 20842300 PubMed citation Europe PMC 21481558 PubMed citation Europe PMC 21676405 PubMed citation Europe PMC 23157164 PubMed citation Europe PMC Last Modified 09 March 2018