EMBL-EBI | Chemical Biology Resources | ChEBI

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

CHEBI:133794 - all-trans-3,4-didehydroretinoic acid

Default Structure
ChEBI IDCHEBI:133794
ChEBI Nameall-trans-3,4-didehydroretinoic acid
Stars
ASCII Nameall-trans-3,4-didehydroretinoic acid
DefinitionA retinoid obtained by 3,4-desaturation of β-ionone ring of all-trans-retinoic acid
Last Modified28 July 2021
SubmitterSteve
DownloadsMolfile
FormulaC20H26O2
Net Charge0
Average Mass298.426
Monoisotopic Mass298.19328
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)/b9-6+,12-11+,15-8+,16-14+
InChIKeySYESMXTWOAQFET-YCNIQYBTSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (24925226)
Xenopus laevis (ncbitaxon:8355) - PubMed (7720529)
Roles Classification
Biological Roles:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
fat-soluble vitamin (role)  Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.
ChEBI Ontology
Outgoing Relation(s)
all-trans-3,4-didehydroretinoic acid (CHEBI:133794) has functional parent all-trans-retinoic acid (CHEBI:15367)
all-trans-3,4-didehydroretinoic acid (CHEBI:133794) has role human xenobiotic metabolite (CHEBI:76967)
all-trans-3,4-didehydroretinoic acid (CHEBI:133794) is a retinoid (CHEBI:26537)
all-trans-3,4-didehydroretinoic acid (CHEBI:133794) is a vitamin A (CHEBI:12777)
Synonyms  Source
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoic acidIUPAC
3,4-didehydroretinoic acidChemIDplus
3-dehydroretinoic acidChemIDplus
didehydroretinoic acidChEBI
all-trans-3,4-didehydro-retinoic acidLIPID MAPS
Ro 8-7057ChemIDplus
Manual XrefsDatabases
394417ChemSpider
HMDB0060092HMDB
LMPR01090020LIPID MAPS
Registry NumbersSources
Reaxys:2136797Reaxys
CAS:4159-20-0ChemIDplus
Citations