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CHEBI:27486 - 16,17-didehydropregnenolone

ChEBI IDCHEBI:27486
ChEBI Name16,17-didehydropregnenolone
Stars
DefinitionA 3β-hydroxy-Δ5-steroid that is pregnenolone with a double bond between positions 16 and 17.
Secondary ChEBI IDsCHEBI:762, CHEBI:19156
Last Modified17 January 2023
DownloadsMolfile
FormulaC21H30O2
Net Charge0
Average Mass314.469
Monoisotopic Mass314.22458
SMILES[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(C(C)=O)=CC[C@@]21[H]
InChIInChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1
InChIKeyYLFRRPUBVUAHSR-RRPFGEQOSA-N
ChEBI Ontology
Outgoing Relation(s)
16,17-didehydropregnenolone (CHEBI:27486) has functional parent pregnenolone (CHEBI:16581)
16,17-didehydropregnenolone (CHEBI:27486) is a 20-oxo steroid (CHEBI:36885)
16,17-didehydropregnenolone (CHEBI:27486) is a 3β-hydroxy-Δ5-steroid (CHEBI:1722)
16,17-didehydropregnenolone (CHEBI:27486) is a enone (CHEBI:51689)
Incoming Relation(s)
16,17-didehydropregnenolone 3-β-D-glucoside (CHEBI:145050) has functional parent 16,17-didehydropregnenolone (CHEBI:27486)
IUPAC Name 
3β-hydroxypregna-5,16-dien-20-one
Synonyms  Source
16,17-DidehydropregnenoloneKEGG COMPOUND
16-dehydropregnenoloneChemIDplus
(3β)-3-hydroxypregna-5,16-dien-20-oneNIST Chemistry WebBook
Δ16-pregnenoloneNIST Chemistry WebBook
5,16-pregnadien-3β-ol-20-oneNIST Chemistry WebBook
UniProt Name  Source
16,17-didehydropregnenoloneUniProt
Manual XrefsDatabases
C06392KEGG COMPOUND
Registry NumbersSources
Reaxys:1009330Reaxys
CAS:1162-53-4ChemIDplus
CAS:1162-53-4NIST Chemistry WebBook