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CHEBI:233699 - pregnenetriol disulfate

ChEBI IDCHEBI:233699
ChEBI Namepregnenetriol disulfate
Stars
DefinitionA pregnenetriol that is sulphated at 2 of the 3 hydroxy positions at position 22.
Submittermwilliams
DownloadsMolfile
FormulaC21H34O9S2
Net Charge0
Average Mass494.628
Monoisotopic Mass494.16442
SMILES[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC(O)(OS(=O)(=O)O)OS(=O)(=O)O)CC[C@@]21[H]
InChIInChI=1S/C21H34O9S2/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(22,29-31(23,24)25)30-32(26,27)28/h13-14,16-18,22H,3-12H2,1-2H3,(H,23,24,25)(H,26,27,28)/t14?,16-,17-,18-,19-,20+/m0/s1
InChIKeyBRPDWJYKWMCFLK-ZAUVMOETSA-N
ChEBI Ontology
Outgoing Relation(s)
pregnenetriol disulfate (CHEBI:233699) is a steroid sulfate (CHEBI:16158)