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CHEBI:1690 - 3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione

ChEBI IDCHEBI:1690
ChEBI Name3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione
Stars
Secondary ChEBI IDCHEBI:175452
Last Modified27 January 2016
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32O4
Net Charge0
Average Mass348.483
Monoisotopic Mass348.23006
SMILES[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,19-,20+,21+/m1/s1
InChIKeyXWYBFXIUISNTQG-RHBMFIQRSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
ChEBI Ontology
Outgoing Relation(s)
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione (CHEBI:1690) is a 21-hydroxy steroid (CHEBI:35344)
IUPAC Name 
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
Synonyms  Source
3α,21-dihydroxy-5β-pregnane-11,20-dioneKEGG COMPOUND
5beta-Pregnane-3alpha,21-diol-11,20-dioneKEGG COMPOUND
Manual XrefsDatabases
C05478KEGG COMPOUND
LMST02030199LIPID MAPS
HMDB0006755HMDB
24850110ChemSpider
Registry NumbersSources
CAS:566-03-0KEGG COMPOUND