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CHEBI:89454 - 17α-hydroxypregnenolone 3-sulfate

ChEBI IDCHEBI:89454
ChEBI Name17α-hydroxypregnenolone 3-sulfate
Stars
ASCII Name17alpha-hydroxypregnenolone 3-sulfate
DefinitionA steroid sulfate that is 17α-hydroxypregnenolone in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.
Last Modified20 April 2022
DownloadsMolfile
FormulaC21H32O6S
Net Charge0
Average Mass412.548
Monoisotopic Mass412.19196
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(O)C(C)=O
InChIInChI=1S/C21H32O6S/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/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15-,16+,17-,18-,19-,20-,21-/m0/s1
InChIKeyOMOKWYAQVYBHMG-TVWVXWENSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood (UBERON:0000178) PubMed (3208699)
Roles Classification
Biological Role:
human blood serum metabolite  Any metabolite (endogenous or exogenous) found in human blood serum samples.
ChEBI Ontology
Outgoing Relation(s)
17α-hydroxypregnenolone 3-sulfate (CHEBI:89454) has functional parent 17α-hydroxypregnenolone (CHEBI:28750)
17α-hydroxypregnenolone 3-sulfate (CHEBI:89454) has role human blood serum metabolite (CHEBI:85234)
17α-hydroxypregnenolone 3-sulfate (CHEBI:89454) is a 17α-hydroxy steroid (CHEBI:35342)
17α-hydroxypregnenolone 3-sulfate (CHEBI:89454) is a 20-oxo steroid (CHEBI:36885)
17α-hydroxypregnenolone 3-sulfate (CHEBI:89454) is a steroid sulfate (CHEBI:16158)
17α-hydroxypregnenolone 3-sulfate (CHEBI:89454) is a tertiary α-hydroxy ketone (CHEBI:139592)
17α-hydroxypregnenolone 3-sulfate (CHEBI:89454) is conjugate acid of 17α-hydroxypregnenolone 3-sulfate(1−) (CHEBI:133742)
Incoming Relation(s)
17α-hydroxypregnenolone 3-sulfate(1−) (CHEBI:133742) is conjugate base of 17α-hydroxypregnenolone 3-sulfate (CHEBI:89454)
IUPAC Name 
17-hydroxy-20-oxopregn-5-en-3β-yl hydrogen sulfate
Synonyms  Source
17-Hydroxy-pregnenolone sulfateHMDB
17-Hydroxypregnenolone 3-sulphateHMDB
17-hydroxypregnenolone 3-sulfateHMDB
17-Hydroxy-pregnenolone sulphateHMDB
17-Hydroxypregnenolone sulphateHMDB
17-Hydroxypregnenolone sulfateLIPID MAPS
Manual XrefsDatabases
HMDB0000416HMDB
LMST05020021LIPID MAPS
FDB022032FooDB
Registry NumbersSources
Reaxys:5774387Reaxys
CAS:28901-70-4ChemIDplus
Citations