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CHEBI:131594 - 3α,7α-dihydroxy-5β-cholane-24-sulfonic acid

ChEBI IDCHEBI:131594
ChEBI Name3α,7α-dihydroxy-5β-cholane-24-sulfonic acid
Stars
ASCII Name3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid
DefinitionA synthetic cholanoid that is a sulfonic acid analogue of chenodeoxycholic acid.
Last Modified21 March 2016
SubmitterSteve
DownloadsMolfile
FormulaC24H42O5S
Net Charge0
Average Mass442.662
Monoisotopic Mass442.27530
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCS(=O)(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C24H42O5S/c1-15(5-4-12-30(27,28)29)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(25)13-16(23)14-21(22)26/h15-22,25-26H,4-14H2,1-3H3,(H,27,28,29)/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24-/m1/s1
InChIKeyXTAHWZGDBTVOMU-CBHFXPLJSA-N
ChEBI Ontology
Outgoing Relation(s)
3α,7α-dihydroxy-5β-cholane-24-sulfonic acid (CHEBI:131594) is a 3α-hydroxy steroid (CHEBI:36835)
3α,7α-dihydroxy-5β-cholane-24-sulfonic acid (CHEBI:131594) is a 7α-hydroxy steroid (CHEBI:36843)
3α,7α-dihydroxy-5β-cholane-24-sulfonic acid (CHEBI:131594) is a alkanesulfonic acid (CHEBI:47901)
3α,7α-dihydroxy-5β-cholane-24-sulfonic acid (CHEBI:131594) is a cholanoid (CHEBI:36078)
3α,7α-dihydroxy-5β-cholane-24-sulfonic acid (CHEBI:131594) is conjugate acid of 3α,7α-dihydroxy-5β-cholane-24-sulfonate (CHEBI:131595)
Incoming Relation(s)
3α,7α-dihydroxy-5β-cholane-24-sulfonate (CHEBI:131595) is conjugate base of 3α,7α-dihydroxy-5β-cholane-24-sulfonic acid (CHEBI:131594)
IUPAC Name 
3α,7α-dihydroxy-5β-cholane-24-sulfonic acid
Synonym  Source
(3α,5β,7α)-3,7-dihydroxycholane-24-sulfonic acidIUPAC
Registry NumbersSources
Reaxys:9170549Reaxys