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CHEBI:48742 - 3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid

ChEBI IDCHEBI:48742
ChEBI Name3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid
Stars
ASCII Name3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid
Last Modified4 October 2024
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC27H46O6
Net Charge0
Average Mass466.659
Monoisotopic Mass466.32944
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(O)C(C)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,26+,27-/m1/s1
InChIKeyFAYYTQMQTAKHRM-QDVPYJSNSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
bile acid metabolite  Metabolites of bile acids, four-ringed steroid acids formed along the cholesterol degradation pathway.
ChEBI Ontology
Outgoing Relation(s)
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:48742) has parent hydride 5β-cholestane (CHEBI:35517)
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:48742) has role bile acid metabolite (CHEBI:48887)
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:48742) is a 12α-hydroxy steroid (CHEBI:36846)
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:48742) is a 24-hydroxy steroid (CHEBI:36865)
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:48742) is a 3α-hydroxy steroid (CHEBI:36835)
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:48742) is a 7α-hydroxy steroid (CHEBI:36843)
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:48742) is a hydroxy monocarboxylic acid (CHEBI:35868)
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:48742) is conjugate acid of 3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oate (CHEBI:63823)
Incoming Relation(s)
(24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA (CHEBI:52050) has functional parent 3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:48742)
(24S)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:63820) is a 3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:48742)
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oate (CHEBI:63823) is conjugate base of 3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:48742)
IUPAC Name 
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid
Synonyms  Source
3α,7α,12α,24-tetrahydroxy-5β-cholestanoic acidChEBI
3α,7α,12α,24ξ-tetrahydroxy-5β-cholestan-26-oic acidChEBI
varanic acidLIPID MAPS
24-OH-THCAChEBI
(3α,5β,7α,12α)-3,7,12,24-tetrahydroxycholestan-26-oic acidChEBI
Manual XrefsDatabases
LMST04030067LIPID MAPS
Registry NumbersSources
Reaxys:5774876Reaxys
CAS:1061-64-9ChEBI
Citations