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CHEBI:133113 - 5α-androstane-3β,17α-diol disulfate(2−)

ChEBI IDCHEBI:133113
ChEBI Name5α-androstane-3β,17α-diol disulfate(2−)
Stars
ASCII Name5alpha-androstane-3beta,17alpha-diol disulfate(2-)
DefinitionA 5α-androstan-3β,17α-diol disulfate anion obtained by deprotonation of both sulfo groups of 5α-androstan-3β,17α-diol disulfate.
Last Modified22 August 2016
SubmitterSteve
DownloadsMolfile
FormulaC19H30O8S2
Net Charge-2
Average Mass450.575
Monoisotopic Mass450.13931
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](OS(=O)(=O)[O-])CC[C@@]34[H])[C@@]1(C)CC[C@H](OS(=O)(=O)[O-])C2
InChIInChI=1S/C19H32O8S2/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/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/p-2/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1
InChIKeyJHFAETDERBWUOO-MFXFBURESA-L
ChEBI Ontology
Outgoing Relation(s)
5α-androstane-3β,17α-diol disulfate(2−) (CHEBI:133113) is a 5α-androstane-3β,17α-diol disulfate anion (CHEBI:133111)
5α-androstane-3β,17α-diol disulfate(2−) (CHEBI:133113) is conjugate base of 5α-androstane-3β,17α-diol disulfate (CHEBI:133112)
Incoming Relation(s)
5α-androstane-3β,17α-diol disulfate (CHEBI:133112) is conjugate acid of 5α-androstane-3β,17α-diol disulfate(2−) (CHEBI:133113)
IUPAC Name 
5α-androstane-3β,17α-diyl disulfate
Synonym  Source
(3β,5α,17α)-androstane-3,17-diyl disulfateIUPAC