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CHEBI:178076 - Caffeic Acid-13C9

Default Structure
ChEBI IDCHEBI:178076
ChEBI NameCaffeic Acid-13C9
Stars
Last Modified30 August 2023
SubmitterMetaboLights
DownloadsMolfile
Formula[13C9]H8O4
Net Charge0
Average Mass189.090
Monoisotopic Mass189.07245
SMILESO=[13C](O)/[13CH]=[13CH]/[13c]1[13cH][13cH][13c](O)[13c](O)[13cH]1
InChIInChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1
InChIKeyQAIPRVGONGVQAS-RJKLISAOSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2187)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Caffeic Acid-13C9 (CHEBI:178076) is a 13C-modified compound (CHEBI:139357)
Caffeic Acid-13C9 (CHEBI:178076) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name 
(E)-3-(3,4-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
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49071963ChemSpider