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CHEBI:175692 - 4-Hydroxyestrone sulfate

ChEBI IDCHEBI:175692
ChEBI Name4-Hydroxyestrone sulfate
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SubmitterMetaboLights
DownloadsMolfile
FormulaC18H22O6S
Net Charge0
Average Mass366.435
Monoisotopic Mass366.11371
SMILESC[C@@]12CCC3c4ccc(OS(=O)(=O)O)c(O)c4CCC3C1CCC2=O
InChIInChI=1S/C18H22O6S/c1-18-9-8-11-10-4-6-15(24-25(21,22)23)17(20)13(10)3-2-12(11)14(18)5-7-16(18)19/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3,(H,21,22,23)/t11?,12?,14?,18-/m1/s1
InChIKeyQIJNCQNMZUTUIF-KQWCVQSUSA-N
ChEBI Ontology
Outgoing Relation(s)
4-Hydroxyestrone sulfate (CHEBI:175692) is a steroid sulfate (CHEBI:16158)
IUPAC Name 
[(13R)-4-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulate
Manual XrefsDatabases
HMDB0012779HMDB