CHEBI:175692 - 4-Hydroxyestrone sulfate

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 4-Hydroxyestrone sulfate
ChEBI ID CHEBI:175692
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C18H22O6S
Net Charge 0
Average Mass 366.430
Monoisotopic Mass 366.11371
InChI InChI=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
InChIKey QIJNCQNMZUTUIF-KQWCVQSUSA-N
SMILES S(OC1=C(O)C2=C(C3C(C4[C@@](CC3)(C(=O)CC4)C)CC2)C=C1)(O)(=O)=O
ChEBI Ontology
Outgoing 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 Xref Database
HMDB0012779 HMDB
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