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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3α,7α-dihydroxy-5β-cholane-24-sulfonic acid
ChEBI ID CHEBI:131594
ChEBI ASCII Name 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid
Definition A synthetic cholanoid that is a sulfonic acid analogue of chenodeoxycholic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C24H42O5S
Net Charge 0
Average Mass 442.654
Monoisotopic Mass 442.27530
InChI InChI=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
InChIKey XTAHWZGDBTVOMU-CBHFXPLJSA-N
SMILES C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS(O)(=O)=O)C)[H])[H])C)[H])C
ChEBI Ontology
Outgoing 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 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 acid IUPAC
Registry Number Type Source
9170549 Reaxys Registry Number Reaxys
Last Modified
21 March 2016