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CHEBI:178079 - 21-hydroxypregnenolone monosulfate

ChEBI IDCHEBI:178079
ChEBI Name21-hydroxypregnenolone monosulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32O6S
Net Charge0
Average Mass412.548
Monoisotopic Mass412.19196
SMILES[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)COS(=O)(=O)O)CC[C@@]21[H]
InChIInChI=1S/C21H32O6S/c1-20-9-7-14(22)11-13(20)3-4-15-16-5-6-18(19(23)12-27-28(24,25)26)21(16,2)10-8-17(15)20/h3,14-18,22H,4-12H2,1-2H3,(H,24,25,26)/t14-,15-,16-,17-,18+,20-,21-/m0/s1
InChIKeyYNTXPDSHGMGJJG-WPWXJNKXSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2187)
ChEBI Ontology
Outgoing Relation(s)
21-hydroxypregnenolone monosulfate (CHEBI:178079) is a steroid sulfate (CHEBI:16158)
IUPAC Name 
[2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hydrogen sulate
Manual XrefsDatabases
152343ChemSpider
Registry NumbersSources
CAS:88378-34-1ChemIDplus