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CHEBI:133695 - 21-hydroxypregnenolone disulfate

ChEBI IDCHEBI:133695
ChEBI Name21-hydroxypregnenolone disulfate
Stars
DefinitionA steroid sulfate that is 21-hydroxypregnenolone in which both hydroxy hydrogens have been replaced by sulfo groups.
Last Modified10 October 2016
SubmitterSteve
DownloadsMolfile
FormulaC21H32O9S2
Net Charge0
Average Mass492.612
Monoisotopic Mass492.14877
SMILES[H][C@@]12CC=C3C[C@@H](OS(=O)(=O)O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])C(=O)COS(=O)(=O)O
InChIInChI=1S/C21H32O9S2/c1-20-9-7-14(30-32(26,27)28)11-13(20)3-4-15-16-5-6-18(19(22)12-29-31(23,24)25)21(16,2)10-8-17(15)20/h3,14-18H,4-12H2,1-2H3,(H,23,24,25)(H,26,27,28)/t14-,15-,16-,17-,18+,20-,21-/m0/s1
InChIKeyCBOVWLYQUCVTFA-WPWXJNKXSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (9219925)
Roles Classification
Biological Role:
human blood serum metabolite  Any metabolite (endogenous or exogenous) found in human blood serum samples.
ChEBI Ontology
Outgoing Relation(s)
21-hydroxypregnenolone disulfate (CHEBI:133695) has functional parent 21-hydroxypregnenolone (CHEBI:28043)
21-hydroxypregnenolone disulfate (CHEBI:133695) has role human blood serum metabolite (CHEBI:85234)
21-hydroxypregnenolone disulfate (CHEBI:133695) is a 20-oxo steroid (CHEBI:36885)
21-hydroxypregnenolone disulfate (CHEBI:133695) is a steroid sulfate (CHEBI:16158)
21-hydroxypregnenolone disulfate (CHEBI:133695) is conjugate acid of 21-hydroxypregnenolone disulfate anion (CHEBI:133698)
21-hydroxypregnenolone disulfate (CHEBI:133695) is conjugate acid of 21-hydroxypregnenolone disulfate(2−) (CHEBI:133699)
Incoming Relation(s)
21-hydroxypregnenolone disulfate anion (CHEBI:133698) is conjugate base of 21-hydroxypregnenolone disulfate (CHEBI:133695)
21-hydroxypregnenolone disulfate(2−) (CHEBI:133699) is conjugate base of 21-hydroxypregnenolone disulfate (CHEBI:133695)
IUPAC Name 
20-oxopregn-5-ene-3β,21-diyl bis(hydrogen sulfate)
Synonyms  Source
Pregnenolone-3,21-disulfateChemIDplus
(3β)-20-oxopregn-5-ene-3,21-diyl bis(hydrogen sulfate)IUPAC
Registry NumbersSources
Reaxys:6024733Reaxys
CAS:5639-07-6ChemIDplus
Citations