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CHEBI:233895 - androstenediol (3beta,17beta) disulfate

ChEBI IDCHEBI:233895
ChEBI Nameandrostenediol (3beta,17beta) disulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H30O8S2
Net Charge0
Average Mass450.575
Monoisotopic Mass450.13821
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O
InChIInChI=1S/C19H30O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h3,13-17H,4-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyZZAPPRUQUFIFMV-LOVVWNRFSA-N
ChEBI Ontology
Outgoing Relation(s)
androstenediol (3beta,17beta) disulfate (CHEBI:233895) is a steroid sulfate (CHEBI:16158)
IUPAC Name 
[(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-sulooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulate