EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:133101 - 5α-androstane-3α,17β-diol disulfate

ChEBI IDCHEBI:133101
ChEBI Name5α-androstane-3α,17β-diol disulfate
Stars
ASCII Name5alpha-androstane-3alpha,17beta-diol disulfate
DefinitionAn androstane sulfate that is 5α-androstan-3α,17β-diol in which both hydroxy hydrogens have been replaced by sulfo groups.
Last Modified22 August 2016
SubmitterSteve
DownloadsMolfile
FormulaC19H32O8S2
Net Charge0
Average Mass452.591
Monoisotopic Mass452.15386
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)/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyJHFAETDERBWUOO-KHOSGYARSA-N
ChEBI Ontology
Outgoing Relation(s)
5α-androstane-3α,17β-diol disulfate (CHEBI:133101) has functional parent 5α-androstane-3β,17β-diol (CHEBI:18329)
5α-androstane-3α,17β-diol disulfate (CHEBI:133101) is a androstane sulfate (CHEBI:131647)
5α-androstane-3α,17β-diol disulfate (CHEBI:133101) is conjugate acid of 5α-androstane-3α,17β-diol disulfate anion (CHEBI:133100)
5α-androstane-3α,17β-diol disulfate (CHEBI:133101) is conjugate acid of 5α-androstane-3α,17β-diol disulfate(2−) (CHEBI:133102)
Incoming Relation(s)
5α-androstane-3α,17β-diol disulfate anion (CHEBI:133100) is conjugate base of 5α-androstane-3α,17β-diol disulfate (CHEBI:133101)
5α-androstane-3α,17β-diol disulfate(2−) (CHEBI:133102) is conjugate base of 5α-androstane-3α,17β-diol disulfate (CHEBI:133101)
IUPAC Name 
5α-androstane-3α,17β-diyl bis(hydrogen sulfate)
Synonym  Source
(3α,5α,17β)-androstane-3,17-diyl bis(hydrogen sulfate)IUPAC