CHEBI:185313 - 1beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholestan-26-oic acid

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ChEBI Name 1beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholestan-26-oic acid
ChEBI ID CHEBI:185313
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(6-5-7-15(2)25(32)33)18-8-9-19-24-20(13-23(31)27(18,19)4)26(3)16(11-21(24)29)10-17(28)12-22(26)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 HQMODQLSLMTEGC-ZCPDKQAQSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)C[C@H]4O)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(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 )
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ChEBI Ontology
Outgoing 1beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholestan-26-oic acid (CHEBI:185313) is a bile acid (CHEBI:3098)
IUPAC Name
(6R)-2-methyl-6-[(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,3,7,12-tetrahydroxy-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
4447309 ChemSpider
LMST04030047 LIPID MAPS
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