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CHEBI:72724 - 3β,6β-dihydroxy-5β-cholan-24-oic acid

ChEBI IDCHEBI:72724
ChEBI Name3β,6β-dihydroxy-5β-cholan-24-oic acid
Stars
ASCII Name3beta,6beta-dihydroxy-5beta-cholan-24-oic acid
DefinitionA dihydroxy-5β-cholanic acid with hydroxy groups located at positions 3β and 6β.
Last Modified19 March 2013
Submittermwilliams
DownloadsMolfile
FormulaC24H40O4
Net Charge0
Average Mass392.580
Monoisotopic Mass392.29266
SMILES[H][C@@]12C[C@@H](O)[C@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1
InChIKeyDGABKXLVXPYZII-UNSLZIRMSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
3β,6β-dihydroxy-5β-cholan-24-oic acid (CHEBI:72724) has role metabolite (CHEBI:25212)
3β,6β-dihydroxy-5β-cholan-24-oic acid (CHEBI:72724) is a 3β-hydroxy steroid (CHEBI:36836)
3β,6β-dihydroxy-5β-cholan-24-oic acid (CHEBI:72724) is a 6β-hydroxy steroid (CHEBI:36851)
3β,6β-dihydroxy-5β-cholan-24-oic acid (CHEBI:72724) is a bile acid (CHEBI:3098)
3β,6β-dihydroxy-5β-cholan-24-oic acid (CHEBI:72724) is a dihydroxy-5β-cholanic acid (CHEBI:23775)
Manual XrefsDatabases
LMST04010027LIPID MAPS
Registry NumbersSources
Reaxys:3218393Reaxys
Citations