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

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ChEBI Name 5α-pregnane-3β,20α-diol disulfate
ChEBI ID CHEBI:133119
ChEBI ASCII Name 5alpha-pregnane-3beta,20alpha-diol disulfate
Definition A steroid sulfate that is 5α-pregnane-3β,20α-diol in which both hydroxy hydrogens have been replaced by sulfo groups.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
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Formula C21H36O8S2
Net Charge 0
Average Mass 480.639
Monoisotopic Mass 480.18516
InChI InChI=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
InChIKey LSQGWMYMIHQKSA-ZVPCKFNKSA-N
SMILES C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@]4([H])[C@@H](OS(O)(=O)=O)C)[H])C)[H])C
ChEBI Ontology
Outgoing 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 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 Sources
(3β,5α,20S)-pregnane-3,20-diyl bis(hydrogen sulfate) IUPAC
Pregnane-3,20-diol 3,20-disulfate ChemIDplus
Registry Number Type Source
27935-53-1 CAS Registry Number ChemIDplus
Last Modified
22 August 2016