CHEBI:186772 - 3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-23E-cholestan-27-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,7alpha,12alpha,26-Tetrahydroxy-5beta-23E-cholestan-27-oic acid
ChEBI ID CHEBI:186772
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C27H44O6
Net Charge 0
Average Mass 464.643
Monoisotopic Mass 464.31379
InChI InChI=1S/C27H44O6/c1-15(5-4-6-16(14-28)25(32)33)19-7-8-20-24-21(13-23(31)27(19,20)3)26(2)10-9-18(29)11-17(26)12-22(24)30/h4,6,15-24,28-31H,5,7-14H2,1-3H3,(H,32,33)/b6-4+/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey YMJUBWSBLMHBSR-KJNWYSPNSA-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](C/C=C/C(CO)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
ChEBI Ontology
Outgoing 3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-23E-cholestan-27-oic acid (CHEBI:186772) is a cholestanoid (CHEBI:50401)
IUPAC Name
(E,6R)-2-(hydroxymethyl)-6-[(3R,5S,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]hept-3-enoic acid
Manual Xrefs Databases
113385513 ChemSpider
LMST04030200 LIPID MAPS
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