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CHEBI:136585 - 2-hydroxy-17β-estradiol 3-sulfate

ChEBI IDCHEBI:136585
ChEBI Name2-hydroxy-17β-estradiol 3-sulfate
Stars
ASCII Name2-hydroxy-17beta-estradiol 3-sulfate
DefinitionA steroid sulfate that is 2-hydroxy-17β-estradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group.
Last Modified17 March 2017
SubmitterSteve
DownloadsMolfile
FormulaC18H24O6S
Net Charge0
Average Mass368.451
Monoisotopic Mass368.12936
SMILES[H][C@@]12CCc3cc(OS(=O)(=O)O)c(O)cc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
InChIInChI=1S/C18H24O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,17,19-20H,2-7H2,1H3,(H,21,22,23)/t11-,12+,14-,17-,18-/m0/s1
InChIKeySAURDTOTDJOGPE-XSSYPUMDSA-N
ChEBI Ontology
Outgoing Relation(s)
2-hydroxy-17β-estradiol 3-sulfate (CHEBI:136585) has functional parent 2-hydroxy-17β-estradiol (CHEBI:28744)
2-hydroxy-17β-estradiol 3-sulfate (CHEBI:136585) is a 17β-hydroxy steroid (CHEBI:35343)
2-hydroxy-17β-estradiol 3-sulfate (CHEBI:136585) is a 2-hydroxy steroid (CHEBI:36857)
2-hydroxy-17β-estradiol 3-sulfate (CHEBI:136585) is a steroid sulfate (CHEBI:16158)
2-hydroxy-17β-estradiol 3-sulfate (CHEBI:136585) is conjugate acid of 2-hydroxy-17β-estradiol 3-sulfate(1−) (CHEBI:133942)
Incoming Relation(s)
2-hydroxy-17β-estradiol 3-sulfate(1−) (CHEBI:133942) is conjugate base of 2-hydroxy-17β-estradiol 3-sulfate (CHEBI:136585)
IUPAC Name 
2,17β-dihydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate
Synonyms  Source
(17β)-estra-1,3,5(10)-triene-2,3,17-triol 3-sulfateChEBI
estra-1,3,5(10)-triene-2,3,17β-triol 3-sulfateChEBI
(17β)-2,17-dihydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfateIUPAC
Registry NumbersSources
Reaxys:7274122Reaxys
Citations