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CHEBI:17474 - estrone 3-sulfate

ChEBI IDCHEBI:17474
ChEBI Nameestrone 3-sulfate
Stars
DefinitionA steroid sulfate that is the 3-sulfate of estrone.
Secondary ChEBI IDsCHEBI:4871, CHEBI:14221, CHEBI:23972
Last Modified22 February 2017
DownloadsMolfile
FormulaC18H22O5S
Net Charge0
Average Mass350.436
Monoisotopic Mass350.11879
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(OS(=O)(=O)O)cc3CC[C@@]21[H]
InChIInChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
InChIKeyJKKFKPJIXZFSSB-CBZIJGRNSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (15356081)
Mus musculus (ncbitaxon:10090)
- PubMed (23717534)
- PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
estrone 3-sulfate (CHEBI:17474) has functional parent estrone (CHEBI:17263)
estrone 3-sulfate (CHEBI:17474) has parent hydride estrane (CHEBI:23966)
estrone 3-sulfate (CHEBI:17474) has role human metabolite (CHEBI:77746)
estrone 3-sulfate (CHEBI:17474) has role mouse metabolite (CHEBI:75771)
estrone 3-sulfate (CHEBI:17474) is a 17-oxo steroid (CHEBI:19168)
estrone 3-sulfate (CHEBI:17474) is a steroid sulfate (CHEBI:16158)
estrone 3-sulfate (CHEBI:17474) is conjugate acid of estrone 3-sulfate(1−) (CHEBI:60050)
Incoming Relation(s)
estrone 3-sulfate(1−) (CHEBI:60050) is conjugate base of estrone 3-sulfate (CHEBI:17474)
IUPAC Name 
17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate
Synonyms  Source
Estrone 3-sulfateKEGG COMPOUND
estrone hydrogen sulfateChemIDplus
estrone sulfateChemIDplus
estrone sulphateChemIDplus
3-hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphateChemIDplus
Manual XrefsDatabases
C02538KEGG COMPOUND
HMDB0001425HMDB
LSM-3126LINCS
4857DrugCentral
Registry NumbersSources
Reaxys:2399598Reaxys
CAS:481-97-0ChemIDplus
Citations