CHEBI:133121 - 5α-pregnane-3β,20α-diol disulfate(2−)

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ChEBI Name 5α-pregnane-3β,20α-diol disulfate(2−)
ChEBI ID CHEBI:133121
ChEBI ASCII Name 5alpha-pregnane-3beta,20alpha-diol disulfate(2-)
Definition A 5α-pregnane-3β,20α-diol disulfate anion obtained by deprotonation of both sulfo groups of 5α-pregnane-3β,20α-diol disulfate.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C21H34O8S2
Net Charge -2
Average Mass 478.623
Monoisotopic Mass 478.17061
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)/p-2/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey LSQGWMYMIHQKSA-ZVPCKFNKSA-L
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(2−) (CHEBI:133121) is a 5α-pregnane-3β,20α-diol disulfate anion (CHEBI:133118)
5α-pregnane-3β,20α-diol disulfate(2−) (CHEBI:133121) is conjugate base of 5α-pregnane-3β,20α-diol disulfate (CHEBI:133119)
Incoming 5α-pregnane-3β,20α-diol disulfate (CHEBI:133119) is conjugate acid of 5α-pregnane-3β,20α-diol disulfate(2−) (CHEBI:133121)
IUPAC Name
(20S)-5α-pregnane-3β,20-diyl disulfate
Synonym Source
(3β,5α,20S)-pregnane-3,20-diyl disulfate IUPAC
Last Modified
22 August 2016