EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:72727 - 3α,7β-dihydroxy-5β-cholest-24-en-26-oic acid

ChEBI IDCHEBI:72727
ChEBI Name3α,7β-dihydroxy-5β-cholest-24-en-26-oic acid
Stars
ASCII Name3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic acid
DefinitionA C27 bile acid that is 5β-cholest-24-en-26-oic acid substituted by hydroxy groups at positions 3α and 7β.
Last Modified27 June 2014
Submittermwilliams
DownloadsMolfile
FormulaC27H44O4
Net Charge0
Average Mass432.645
Monoisotopic Mass432.32396
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)CC/C=C(\C)C(=O)O)[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h7,16,18-24,28-29H,5-6,8-15H2,1-4H3,(H,30,31)/b17-7+/t16-,18+,19-,20-,21+,22+,23+,24+,26+,27-/m1/s1
InChIKeyVEEPNZJORQZZNC-FLTYDXKWSA-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)
3α,7β-dihydroxy-5β-cholest-24-en-26-oic acid (CHEBI:72727) has parent hydride 5β-cholestane (CHEBI:35517)
3α,7β-dihydroxy-5β-cholest-24-en-26-oic acid (CHEBI:72727) has role metabolite (CHEBI:25212)
3α,7β-dihydroxy-5β-cholest-24-en-26-oic acid (CHEBI:72727) is a 3α-hydroxy steroid (CHEBI:36835)
3α,7β-dihydroxy-5β-cholest-24-en-26-oic acid (CHEBI:72727) is a 7β-hydroxy steroid (CHEBI:35349)
3α,7β-dihydroxy-5β-cholest-24-en-26-oic acid (CHEBI:72727) is a bile acid (CHEBI:3098)
3α,7β-dihydroxy-5β-cholest-24-en-26-oic acid (CHEBI:72727) is a cholestanoid (CHEBI:50401)
3α,7β-dihydroxy-5β-cholest-24-en-26-oic acid (CHEBI:72727) is a dihydroxy monocarboxylic acid (CHEBI:35972)
3α,7β-dihydroxy-5β-cholest-24-en-26-oic acid (CHEBI:72727) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020)
IUPAC Name 
(3α,5β,7β,24E)-3,7-dihydroxycholest-24-en-26-oic acid
Manual XrefsDatabases
LMST04030142LIPID MAPS
Citations