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CHEBI:80657 - all-trans-18-hydroxyretinoic acid

ChEBI IDCHEBI:80657
ChEBI Nameall-trans-18-hydroxyretinoic acid
Stars
ASCII Nameall-trans-18-hydroxyretinoic acid
DefinitionA retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 18.
Last Modified6 February 2018
DownloadsMolfile
FormulaC20H28O3
Net Charge0
Average Mass316.441
Monoisotopic Mass316.20384
SMILESCC(/C=C/C1=C(CO)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)O
InChIInChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13+
InChIKeyXSJOIRFEYHJNAW-FCKHSPHMSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (1932598)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
all-trans-18-hydroxyretinoic acid (CHEBI:80657) has functional parent all-trans-retinoic acid (CHEBI:15367)
all-trans-18-hydroxyretinoic acid (CHEBI:80657) has role human xenobiotic metabolite (CHEBI:76967)
all-trans-18-hydroxyretinoic acid (CHEBI:80657) is a hydroxy monocarboxylic acid (CHEBI:35868)
all-trans-18-hydroxyretinoic acid (CHEBI:80657) is a retinoid (CHEBI:26537)
all-trans-18-hydroxyretinoic acid (CHEBI:80657) is conjugate acid of all-trans-18-hydroxyretinoate (CHEBI:139258)
Incoming Relation(s)
all-trans-18-hydroxyretinoate (CHEBI:139258) is conjugate base of all-trans-18-hydroxyretinoic acid (CHEBI:80657)
IUPAC Name 
(2E,4E,6E,8E)-9-[2-(hydroxymethyl)-6,6-dimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Synonyms  Source
18-hydroxyretinoic acidChEBI
18-hydroxy-all-trans-retinoic acidChEBI
all-trans-9-(2-(Hydroxymethyl)-6,6-dimethyl-1-cyclohexen-1-yl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acidChemIDplus
Manual XrefsDatabases
C16679KEGG COMPOUND
LMPR01090054LIPID MAPS
HMDB0012452HMDB
Registry NumbersSources
Reaxys:4509180Reaxys
CAS:63531-93-1ChemIDplus
Citations