EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:45352 - 3β-hydroxy-5β-pregnan-20-one hemisuccinate

ChEBI IDCHEBI:45352
ChEBI Name3β-hydroxy-5β-pregnan-20-one hemisuccinate
Stars
ASCII Name3beta-hydroxy-5beta-pregnan-20-one hemisuccinate
DefinitionA sterol ester that is the O-succinoyl derivative of 3β-hydroxy-5β-pregnan-20-one.
Last Modified9 November 2017
DownloadsMolfile
FormulaC25H38O5
Net Charge0
Average Mass418.574
Monoisotopic Mass418.27192
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](C(C)=O)CC[C@@]34[H])[C@@]1(C)CC[C@H](OC(=O)CCC(=O)O)C2
InChIInChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17+,18+,19-,20+,21+,24+,25-/m1/s1
InChIKeyUVTGFMKBPVLATL-MFKGMXCUSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3β-hydroxy-5β-pregnan-20-one hemisuccinate (CHEBI:45352) is a 20-oxo steroid (CHEBI:36885)
3β-hydroxy-5β-pregnan-20-one hemisuccinate (CHEBI:45352) is a dicarboxylic acid monoester (CHEBI:36244)
3β-hydroxy-5β-pregnan-20-one hemisuccinate (CHEBI:45352) is a hemisuccinate (CHEBI:138979)
3β-hydroxy-5β-pregnan-20-one hemisuccinate (CHEBI:45352) is a sterol ester (CHEBI:35915)
IUPAC Name 
4-oxo-4-{[(3β,5β)-20-oxopregnan-3-yl]oxy}butanoic acid
Synonyms  Source
succinic acid mono-(20-oxo-5β-pregnan-3β-yl ester)ChEBI
3β-hydroxy-5β-pregnan-20-one succinateChEBI
Manual XrefsDatabases
S5HPDBeChem
Registry NumbersSources
Reaxys:3225991Reaxys
Citations