CHEBI:133116 - 5α-androstane-3β,17β-diol disulfate(2−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 5α-androstane-3β,17β-diol disulfate(2−)
ChEBI ID CHEBI:133116
ChEBI ASCII Name 5alpha-androstane-3beta,17beta-diol disulfate(2-)
Definition A 5α-androstan-3β,17α-diol disulfate anion obtained by deprotonation of both sulfo groups of 5α-androstan-3β,17β-diol disulfate.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C19H30O8S2
Net Charge -2
Average Mass 450.570
Monoisotopic Mass 450.13931
InChI InChI=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
InChIKey JHFAETDERBWUOO-YSZCXEEOSA-L
SMILES C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]
ChEBI Ontology
Outgoing 5α-androstane-3β,17β-diol disulfate(2−) (CHEBI:133116) is a 5α-androstane-3β,17β-diol disulfate anion (CHEBI:133114)
5α-androstane-3β,17β-diol disulfate(2−) (CHEBI:133116) is conjugate base of 5α-androstane-3β,17β-diol disulfate (CHEBI:133115)
Incoming 5α-androstane-3β,17β-diol disulfate (CHEBI:133115) is conjugate acid of 5α-androstane-3β,17β-diol disulfate(2−) (CHEBI:133116)
IUPAC Name
5α-androstane-3β,17β-diyl disulfate
Synonym Source
(3β,5α,17β)-androstane-3,17-diyl disulfate IUPAC
Last Modified
22 August 2016