EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:230006 - 5.alpha.-Pregnan-3.alpha.,17-diol-20-one 3-sulfate

ChEBI IDCHEBI:230006
ChEBI Name5.alpha.-Pregnan-3.alpha.,17-diol-20-one 3-sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H34O6S
Net Charge0
Average Mass414.564
Monoisotopic Mass414.20761
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(O)C(C)=O)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C2
InChIInChI=1S/C21H34O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23H,4-12H2,1-3H3,(H,24,25,26)/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1
InChIKeyMSAPJYZRJQHMSM-JRRMKBMNSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
5.alpha.-Pregnan-3.alpha.,17-diol-20-one 3-sulfate (CHEBI:230006) is a steroid sulfate (CHEBI:16158)
IUPAC Name 
[(3R,5S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulate