CHEBI:172985 - cholesta-5,7-dien-3beta,4alpha-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 cholesta-5,7-dien-3beta,4alpha-diol
ChEBI ID CHEBI:172985
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O2
Net Charge 0
Average Mass 400.647
Monoisotopic Mass 400.33413
InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h9-10,17-18,20-22,24-25,28-29H,6-8,11-16H2,1-5H3/t18-,20-,21+,22+,24+,25+,26-,27-/m1/s1
InChIKey ARJBYZCJCNTGQM-XQCWDQNDSA-N
SMILES O[C@H]1C=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])=CC2)[H])(CC[C@@H]1O)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-5,7-dien-3beta,4alpha-diol (CHEBI:172985) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3S,4S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
Manual Xref Database
LMST01010355 LIPID MAPS
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