CHEBI:184771 - 17-beta-Estradiol-3,17-beta-sulfate

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ChEBI Name 17-beta-Estradiol-3,17-beta-sulfate
ChEBI ID CHEBI:184771
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C18H24O8S2
Net Charge 0
Average Mass 432.500
Monoisotopic Mass 432.09126
InChI InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1
InChIKey VPLAJGAMHNQZIY-ZBRFXRBCSA-N
SMILES S(O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(CC3)C=C(OS(O)(=O)=O)C=C4)[H])[H])(CC1)[H])C)(O)(=O)=O
Metabolite of Species Details
Bos taurus (NCBI:txid9913) Found in spermatozoon (BTO:0001277). of strain Holstein [LBO:0000132] See: MetaboLights Study
ChEBI Ontology
Outgoing 17-beta-Estradiol-3,17-beta-sulfate (CHEBI:184771) is a steroid sulfate (CHEBI:16158)
IUPAC Name
[(8R,9S,13S,14S,17S)-13-methyl-3-sulooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulate
Manual Xrefs Databases
59803 ChemSpider
HMDB0041620 HMDB
LMST05020041 LIPID MAPS
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Registry Number Type Source
3233-70-3 CAS Registry Number ChemIDplus