CHEBI:186620 - 7beta,12alpha-Dihydroxy-3-oxo-5beta-cholestan-26-oic acid

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ChEBI Name 7beta,12alpha-Dihydroxy-3-oxo-5beta-cholestan-26-oic acid
ChEBI ID CHEBI:186620
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O5
Net Charge 0
Average Mass 448.644
Monoisotopic Mass 448.31887
InChI InChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-17,19-24,29-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,19-,20+,21+,22+,23+,24+,26+,27-/m1/s1
InChIKey IPDDUDDXZPWYCG-LKDFVFIKSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@@H]3O)(CC(=O)CC4)[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
ChEBI Ontology
Outgoing 7beta,12alpha-Dihydroxy-3-oxo-5beta-cholestan-26-oic acid (CHEBI:186620) is a cholanoid (CHEBI:36078)
IUPAC Name
(6R)-6-[(5R,7S,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Manual Xrefs Databases
4447310 ChemSpider
LMST04030049 LIPID MAPS
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