CHEBI:186725 - 3alpha,7alpha,12alpha,24-Tetrahydroxy-5alpha-cholestan-26-oic acid

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ChEBI Name 3alpha,7alpha,12alpha,24-Tetrahydroxy-5alpha-cholestan-26-oic acid
ChEBI ID CHEBI:186725
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H46O6
Net Charge 0
Average Mass 466.659
Monoisotopic Mass 466.32944
InChI InChI=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
InChIKey FAYYTQMQTAKHRM-BZUYLJCESA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)C(C)C(O)=O)C)[H])[H])C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3alpha,7alpha,12alpha,24-Tetrahydroxy-5alpha-cholestan-26-oic acid (CHEBI:186725) is a bile acid (CHEBI:3098)
IUPAC Name
(6R)-3-hydroxy-2-methyl-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Manual Xrefs Databases
4447306 ChemSpider
LMST04030044 LIPID MAPS
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