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CHEBI:133119 - 5α-pregnane-3β,20α-diol disulfate

ChEBI IDCHEBI:133119
ChEBI Name5α-pregnane-3β,20α-diol disulfate
Stars
ASCII Name5alpha-pregnane-3beta,20alpha-diol disulfate
DefinitionA steroid sulfate that is 5α-pregnane-3β,20α-diol in which both hydroxy hydrogens have been replaced by sulfo groups.
Last Modified22 August 2016
SubmitterSteve
DownloadsMolfile
FormulaC21H36O8S2
Net Charge0
Average Mass480.645
Monoisotopic Mass480.18516
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)OS(=O)(=O)O)[C@@]1(C)CC[C@H](OS(=O)(=O)O)C2
InChIInChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKeyLSQGWMYMIHQKSA-ZVPCKFNKSA-N
ChEBI Ontology
Outgoing Relation(s)
5α-pregnane-3β,20α-diol disulfate (CHEBI:133119) is a steroid sulfate (CHEBI:16158)
5α-pregnane-3β,20α-diol disulfate (CHEBI:133119) is conjugate acid of 5α-pregnane-3β,20α-diol disulfate anion (CHEBI:133118)
5α-pregnane-3β,20α-diol disulfate (CHEBI:133119) is conjugate acid of 5α-pregnane-3β,20α-diol disulfate(2−) (CHEBI:133121)
Incoming Relation(s)
5α-pregnane-3β,20α-diol disulfate anion (CHEBI:133118) is conjugate base of 5α-pregnane-3β,20α-diol disulfate (CHEBI:133119)
5α-pregnane-3β,20α-diol disulfate(2−) (CHEBI:133121) is conjugate base of 5α-pregnane-3β,20α-diol disulfate (CHEBI:133119)
IUPAC Name 
(20S)-5α-pregnane-3β,20-diyl bis(hydrogen sulfate)
Synonyms  Source
Pregnane-3,20-diol 3,20-disulfateChemIDplus
(3β,5α,20S)-pregnane-3,20-diyl bis(hydrogen sulfate)IUPAC
Registry NumbersSources
CAS:27935-53-1ChemIDplus