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CHEBI:133000 - pregnenolone sulfate(1−)

ChEBI IDCHEBI:133000
ChEBI Namepregnenolone sulfate(1−)
Stars
ASCII Namepregnenolone sulfate(1-)
DefinitionA steroid sulfate oxoanion that is the conjugate base of pregnenolone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3.
Last Modified17 March 2017
SubmitterSteve
DownloadsMolfile
FormulaC21H31O5S
Net Charge-1
Average Mass395.541
Monoisotopic Mass395.18977
SMILES[H][C@@]12CC=C3C[C@@H](OS(=O)(=O)[O-])CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(C)=O)CC[C@@]21[H]
InChIInChI=1S/C21H32O5S/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/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKeyDIJBBUIOWGGQOP-QGVNFLHTSA-M
ChEBI Ontology
Outgoing Relation(s)
pregnenolone sulfate(1−) (CHEBI:133000) is a pregnane conjugate (CHEBI:167108)
pregnenolone sulfate(1−) (CHEBI:133000) is a steroid sulfate oxoanion (CHEBI:59696)
pregnenolone sulfate(1−) (CHEBI:133000) is conjugate base of pregnenolone sulfate (CHEBI:35420)
Incoming Relation(s)
pregnenolone sulfate (CHEBI:35420) is conjugate acid of pregnenolone sulfate(1−) (CHEBI:133000)
IUPAC Name 
20-oxopregn-5-en-3β-yl sulfate
Synonym  Source
(3β)-20-oxopregn-5-en-3-yl sulfateIUPAC
UniProt Name  Source
pregnenolone sulfateUniProt
Registry NumbersSources
Reaxys:7195695Reaxys