CHEBI:186692 - 3alpha,12alpha,22-Trihydroxy-5beta-cholestan-26-oic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3alpha,12alpha,22-Trihydroxy-5beta-cholestan-26-oic acid
ChEBI ID CHEBI:186692
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H46O5
Net Charge 0
Average Mass 450.660
Monoisotopic Mass 450.33452
InChI InChI=1S/C27H46O5/c1-15(25(31)32)5-10-23(29)16(2)20-8-9-21-19-7-6-17-13-18(28)11-12-26(17,3)22(19)14-24(30)27(20,21)4/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15?,16-,17+,18+,19-,20+,21-,22-,23?,24-,26-,27+/m0/s1
InChIKey NKHARVSPBOBBTD-MFZMKPEQSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](C(O)CCC(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,12alpha,22-Trihydroxy-5beta-cholestan-26-oic acid (CHEBI:186692) is a bile acid (CHEBI:3098)
IUPAC Name
(6S)-6-[(3R,5R,8R,9S,10S,12S,13S,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-2-methylheptanoic acid
Manual Xrefs Databases
4447322 ChemSpider
LMST04030061 LIPID MAPS
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