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CHEBI:178080 - 5alpha-pregnan-3alpha-ol,20-one sulfate

ChEBI IDCHEBI:178080
ChEBI Name5alpha-pregnan-3alpha-ol,20-one sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H34O5S
Net Charge0
Average Mass398.565
Monoisotopic Mass398.21270
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](OS(=O)(=O)O)C2
InChIInChI=1S/C21H34O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H,23,24,25)/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
InChIKeyMENQCIVHHONJLU-SYBPFIFISA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2187)
ChEBI Ontology
Outgoing Relation(s)
5alpha-pregnan-3alpha-ol,20-one sulfate (CHEBI:178080) is a steroid sulfate (CHEBI:16158)
IUPAC Name 
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulate
Manual XrefsDatabases
107445781ChemSpider
Registry NumbersSources
CAS:29802-94-6ChemIDplus