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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 5α-androstane-3α,17β-diol disulfate
ChEBI ID CHEBI:133101
ChEBI ASCII Name 5alpha-androstane-3alpha,17beta-diol disulfate
Definition An androstane sulfate that is 5α-androstan-3α,17β-diol in which both hydroxy hydrogens have been replaced by sulfo groups.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C19H32O8S2
Net Charge 0
Average Mass 452.585
Monoisotopic Mass 452.15386
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)/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1
InChIKey JHFAETDERBWUOO-KHOSGYARSA-N
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-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 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
Last Modified
22 August 2016