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CHEBI:132260 - all-trans-3,4-didehydroretinoate(1−)

ChEBI IDCHEBI:132260
ChEBI Nameall-trans-3,4-didehydroretinoate(1−)
Stars
ASCII Nameall-trans-3,4-didehydroretinoate(1-)
DefinitionA monocarboxylic acid anion derived from 3,4-desaturation of β-ionone ring of all-trans-retinoate; major species at pH 7.3.
Last Modified7 June 2017
Submitternhn
DownloadsMolfile
FormulaC20H25O2
Net Charge-1
Average Mass297.418
Monoisotopic Mass297.18600
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CC=C1
InChIInChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-12,14H,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+
InChIKeySYESMXTWOAQFET-YCNIQYBTSA-M
Roles Classification
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
all-trans-3,4-didehydroretinoate(1−) (CHEBI:132260) has functional parent all-trans-retinoate (CHEBI:35291)
all-trans-3,4-didehydroretinoate(1−) (CHEBI:132260) has role human xenobiotic metabolite (CHEBI:76967)
all-trans-3,4-didehydroretinoate(1−) (CHEBI:132260) is a monocarboxylic acid anion (CHEBI:35757)
IUPAC Name 
15-oxido-3,4-didehydroretinal
UniProt Name  Source
all-trans-3,4-didehydroretinoateUniProt
Citations