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CHEBI:233891 - 5alpha-pregnan-3beta,20beta-diol disulfate

ChEBI IDCHEBI:233891
ChEBI Name5alpha-pregnan-3beta,20beta-diol disulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H36O8S2
Net Charge0
Average Mass480.645
Monoisotopic Mass480.18516
SMILESC[C@@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14+,15+,16+,17-,18+,19+,20+,21-/m1/s1
InChIKeyLSQGWMYMIHQKSA-XFHAOOBSSA-N
ChEBI Ontology
Outgoing Relation(s)
5alpha-pregnan-3beta,20beta-diol disulfate (CHEBI:233891) is a steroid sulfate (CHEBI:16158)
IUPAC Name 
[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-sulooxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulate
Manual XrefsDatabases
HMDB0240581HMDB