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CHEBI:189467 - Estriol 17-sulfate

ChEBI IDCHEBI:189467
ChEBI NameEstriol 17-sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H24O6S
Net Charge0
Average Mass368.451
Monoisotopic Mass368.12936
SMILES[H][C@@]12CCc3cc(O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](OS(=O)(=O)O)[C@H](O)C[C@@]21[H]
InChIInChI=1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24-25(21,22)23/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1
InChIKeyHTAOZBHEZQGPLH-ZXXIGWHRSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) leaf sheath (BTO:0005094) MetaboLights (MTBLS3518)
ChEBI Ontology
Outgoing Relation(s)
Estriol 17-sulfate (CHEBI:189467) is a steroid sulfate (CHEBI:16158)
IUPAC Name 
[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulate
Manual XrefsDatabases
119062ChemSpider
Registry NumbersSources
CAS:42028-21-7ChemIDplus