EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:799 - 3,17-dioxoandrost-4-en-19-al

ChEBI IDCHEBI:799
ChEBI Name3,17-dioxoandrost-4-en-19-al
Stars
DefinitionAn androstanoid that is androst-4-en-19-al substituted by oxo groups at positions 3 and 17.
Last Modified4 May 2017
DownloadsMolfile
FormulaC19H24O3
Net Charge0
Average Mass300.398
Monoisotopic Mass300.17254
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C=O)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
InChIInChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1
InChIKeyXRCFMDPVHKVRDJ-BGJMDTOESA-N
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
3,17-dioxoandrost-4-en-19-al (CHEBI:799) has functional parent androst-4-ene-3,17-dione (CHEBI:16422)
3,17-dioxoandrost-4-en-19-al (CHEBI:799) has role human metabolite (CHEBI:77746)
3,17-dioxoandrost-4-en-19-al (CHEBI:799) is a 17-oxo steroid (CHEBI:19168)
3,17-dioxoandrost-4-en-19-al (CHEBI:799) is a 19-oxo steroid (CHEBI:38149)
3,17-dioxoandrost-4-en-19-al (CHEBI:799) is a 3-oxo-Δ4 steroid (CHEBI:47909)
3,17-dioxoandrost-4-en-19-al (CHEBI:799) is a androstanoid (CHEBI:50402)
3,17-dioxoandrost-4-en-19-al (CHEBI:799) is a steroid aldehyde (CHEBI:131565)
IUPAC Name 
3,17-dioxoandrost-4-en-19-al
Synonyms  Source
19-Oxoandrost-4-ene-3,17-dioneKEGG COMPOUND
19-OxoandrostendioneKEGG COMPOUND
19-Oxo-delta(4) androstene-3,17-dioneChemIDplus
19-Aldehydo-4-androstene-3,17-dioneChemIDplus
19-AldoandrostenedioneChemIDplus
19-Keto-delta(4) androstene-3,17-dioneChemIDplus
UniProt Name  Source
19-oxo-androst-4-ene-3,17-dioneUniProt
Manual XrefsDatabases
C05297KEGG COMPOUND
HMDB0006768HMDB
LMST02020083LIPID MAPS
Registry NumbersSources
Reaxys:2599816Reaxys
CAS:968-49-0ChemIDplus
Citations