CHEBI:172966 - 4alpha-methyl-5alpha-cholestan-3beta-ol

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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 4alpha-methyl-5alpha-cholestan-3beta-ol
ChEBI ID CHEBI:172966
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H50O
Net Charge 0
Average Mass 402.707
Monoisotopic Mass 402.38617
InChI InChI=1S/C28H50O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-26,29H,7-17H2,1-6H3/t19-,20+,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1
InChIKey AMNBDMZNFAQUHN-YNHNSGJVSA-N
SMILES O[C@@H]1[C@H]([C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H])C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in brain (BTO:0000142). of strain C57BL/6J [EFO:0000606] See: MetaboLights Study
ChEBI Ontology
Outgoing 4alpha-methyl-5alpha-cholestan-3beta-ol (CHEBI:172966) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Manual Xref Database
20037348 ChemSpider
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