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CHEBI:60050 - estrone 3-sulfate(1−)

ChEBI IDCHEBI:60050
ChEBI Nameestrone 3-sulfate(1−)
Stars
ASCII Nameestrone 3-sulfate(1-)
DefinitionThe conjugate base of estrone 3-sulfate; major species at pH 7.3.
Last Modified10 March 2014
SubmitterSteve
DownloadsMolfile
FormulaC18H21O5S
Net Charge-1
Average Mass349.428
Monoisotopic Mass349.11152
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)/p-1/t14-,15-,16+,18+/m1/s1
InChIKeyJKKFKPJIXZFSSB-CBZIJGRNSA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
estrone 3-sulfate(1−) (CHEBI:60050) has role human metabolite (CHEBI:77746)
estrone 3-sulfate(1−) (CHEBI:60050) is a estrane conjugate (CHEBI:167107)
estrone 3-sulfate(1−) (CHEBI:60050) is a steroid sulfate oxoanion (CHEBI:59696)
estrone 3-sulfate(1−) (CHEBI:60050) is conjugate base of estrone 3-sulfate (CHEBI:17474)
Incoming Relation(s)
estrone 3-sulfate (CHEBI:17474) is conjugate acid of estrone 3-sulfate(1−) (CHEBI:60050)
IUPAC Name 
17-oxoestra-1,3,5(10)-trien-3-yl sulfate
Synonym  Source
estrone 3-sulfate anionChEBI
UniProt Name  Source
estrone 3-sulfateUniProt