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

ChEBI IDCHEBI:184771
ChEBI Name17-beta-Estradiol-3,17-beta-sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H24O8S2
Net Charge0
Average Mass432.516
Monoisotopic Mass432.09126
SMILES[H][C@@]12CCc3cc(OS(=O)(=O)O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](OS(=O)(=O)O)CC[C@@]21[H]
InChIInChI=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
InChIKeyVPLAJGAMHNQZIY-ZBRFXRBCSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
LMST05020041LIPID MAPS
HMDB0041620HMDB
59803ChemSpider
Registry NumbersSources
CAS:3233-70-3ChemIDplus