CHEBI:172965 - 5alpha-cholest-22E-en-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 5alpha-cholest-22E-en-3beta-ol
ChEBI ID CHEBI:172965
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H46O
Net Charge 0
Average Mass 386.664
Monoisotopic Mass 386.35487
InChI InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8,18-25,28H,7,9-17H2,1-5H3/b8-6+/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey BWGQUGBECNWWDB-PNAUCWDRSA-N
SMILES O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/CC(C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
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 5alpha-cholest-22E-en-3beta-ol (CHEBI:172965) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Manual Xrefs Databases
4446758 ChemSpider
LMST01010099 LIPID MAPS
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Registry Number Type Source
58560-38-6 CAS Registry Number ChemIDplus