CHEBI:172983 - Cholesta-4,6-dien-3beta-ol

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ChEBI Name Cholesta-4,6-dien-3beta-ol
ChEBI ID CHEBI:172983
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O
Net Charge 0
Average Mass 384.648
Monoisotopic Mass 384.33922
InChI InChI=1S/C27H44O/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/h9-10,17-19,21-25,28H,6-8,11-16H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey KIULDMFHZZHYKZ-DPAQBDIFSA-N
SMILES O[C@H]1CC[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(C=CC2=C1)[H])[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 Cholesta-4,6-dien-3beta-ol (CHEBI:172983) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Manual Xrefs Databases
19972139 ChemSpider
LMST01010351 LIPID MAPS
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