CHEBI:17474 - estrone 3-sulfate

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ChEBI Name estrone 3-sulfate ChEBI ID CHEBI:17474 Definition A steroid sulfate that is the 3-sulfate of estrone. Stars This entity has been manually annotated by the ChEBI Team. Secondary ChEBI IDs CHEBI:4871, CHEBI:14221, CHEBI:23972 Supplier Information ChemicalBook:CB6423883, eMolecules:493823, ZINC000001532614 Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C18H22O5S Net Charge 0 Average Mass 350.42900 Monoisotopic Mass 350.11879 InChI InChI=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 InChIKey JKKFKPJIXZFSSB-CBZIJGRNSA-N SMILES [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21 Metabolite of Species Details Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed Mus musculus (NCBI:txid10090) See: PubMed Homo sapiens (NCBI:txid9606) See: PubMed Roles Classification Biological Role(s): mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). View more via ChEBI Ontology ChEBI Ontology Outgoing 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 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 Sources 3-hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate ChemIDplus Estrone 3-sulfate KEGG COMPOUND estrone hydrogen sulfate ChemIDplus estrone sulfate ChemIDplus estrone sulphate ChemIDplus Manual Xrefs Databases 4857 DrugCentral C02538 KEGG COMPOUND HMDB0001425 HMDB LSM-3126 LINCS View more database links Registry Numbers Types Sources 2399598 Reaxys Registry Number Reaxys 481-97-0 CAS Registry Number ChemIDplus Citations Types Sources 15356081 PubMed citation Europe PMC 23717534 PubMed citation Europe PMC Last Modified 22 February 2017