CHEBI:186612 - 5beta-Cholestane-3alpha,12alpha-diol

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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 5beta-Cholestane-3alpha,12alpha-diol
ChEBI ID CHEBI:186612
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H48O2
Net Charge 0
Average Mass 404.679
Monoisotopic Mass 404.36543
InChI InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)24(21)16-25(29)27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20-,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKey XXGBPWONQCELLQ-QLSUIZBQSA-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](CCCC(C)C)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 5beta-Cholestane-3alpha,12alpha-diol (CHEBI:186612) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Manual Xrefs Databases
4447357 ChemSpider
LMST04030111 LIPID MAPS
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