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CHEBI:233703 - pregnenetriol monosulfate

ChEBI IDCHEBI:233703
ChEBI Namepregnenetriol monosulfate
Stars
DefinitionA pregnenetriol that is sulphated at 1 of the 3 hydroxy positions at position 22.
Submittermwilliams
DownloadsMolfile
FormulaC21H34O6S
Net Charge0
Average Mass414.564
Monoisotopic Mass414.20761
SMILES[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC(O)(O)OS(=O)(=O)O)CC[C@@]21[H]
InChIInChI=1S/C21H34O6S/c1-19-11-4-3-5-14(19)6-8-16-17-9-7-15(20(17,2)12-10-18(16)19)13-21(22,23)27-28(24,25)26/h13-14,16-18,22-23H,3-12H2,1-2H3,(H,24,25,26)/t14?,16-,17-,18-,19-,20+/m0/s1
InChIKeyMBZWTCCXLKPWAT-ZAUVMOETSA-N
ChEBI Ontology
Outgoing Relation(s)
pregnenetriol monosulfate (CHEBI:233703) is a steroid sulfate (CHEBI:16158)