EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:133124 - 4-androstene-3β,17β-diol disulfate

ChEBI IDCHEBI:133124
ChEBI Name4-androstene-3β,17β-diol disulfate
Stars
ASCII Name4-androstene-3beta,17beta-diol disulfate
DefinitionA steroid sulfate that is 4-androstene-3β,17β-diol in which both hydroxy hydrogens have been replaced by sulfo groups.
Last Modified22 August 2016
SubmitterSteve
DownloadsMolfile
FormulaC19H30O8S2
Net Charge0
Average Mass450.575
Monoisotopic Mass450.13821
SMILES[H][C@@]12CCC3=C[C@@H](OS(=O)(=O)O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](OS(=O)(=O)O)CC[C@@]21[H]
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/h11,13-17H,3-10H2,1-2H3,(H,20,21,22)(H,23,24,25)/t13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyUWPTUYJASNIIJM-LOVVWNRFSA-N
ChEBI Ontology
Outgoing Relation(s)
4-androstene-3β,17β-diol disulfate (CHEBI:133124) is a steroid sulfate (CHEBI:16158)
4-androstene-3β,17β-diol disulfate (CHEBI:133124) is conjugate acid of 4-androstene-3β,17β-diol disulfate anion (CHEBI:133123)
4-androstene-3β,17β-diol disulfate (CHEBI:133124) is conjugate acid of 4-androstene-3β,17β-diol disulfate(2−) (CHEBI:133126)
Incoming Relation(s)
4-androstene-3β,17β-diol disulfate anion (CHEBI:133123) is conjugate base of 4-androstene-3β,17β-diol disulfate (CHEBI:133124)
4-androstene-3β,17β-diol disulfate(2−) (CHEBI:133126) is conjugate base of 4-androstene-3β,17β-diol disulfate (CHEBI:133124)
IUPAC Name 
androst-4-ene-3β,17β-diyl bis(hydrogen sulfate)
Synonym  Source
(3β,17β)-androst-4-ene-3,17-diyl bis(hydrogen sulfate)IUPAC
Registry NumbersSources
Reaxys:29608273Reaxys