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CHEBI:171956 - 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al

ChEBI IDCHEBI:171956
ChEBI Name3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32O5
Net Charge0
Average Mass364.482
Monoisotopic Mass364.22497
SMILES[H][C@]12CC[C@]3([H])[C@]([H])([C@@H](O)CC4(C=O)C(C(=O)CO)CC[C@]43[H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12-,13-,14+,15+,16?,17+,19-,20+,21?/m1/s1
InChIKeyYWTDWORQGPLRLL-CVPRMUEYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
ChEBI Ontology
Outgoing Relation(s)
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al (CHEBI:171956) is a 21-hydroxy steroid (CHEBI:35344)
IUPAC Name 
(3R,5R,8S,9S,10S,11S,14S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
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LMST02030197LIPID MAPS
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