CHEBI:187704 - cholesta-6,8(14)-dien-3beta,5alpha-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-6,8(14)-dien-3beta,5alpha-diol
ChEBI ID CHEBI:187704
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/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h12,16,18-20,22,24,28-29H,6-11,13-15,17H2,1-5H3/t19-,20+,22-,24?,25-,26-,27-/m1/s1
InChIKey JVKATXXFNVGWKA-VSNSLMPDSA-N
SMILES O[C@]12[C@@](C3C(=C4[C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)C=C1)(CC[C@H](O)C2)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 cholesta-6,8(14)-dien-3beta,5alpha-diol (CHEBI:187704) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3S,5S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,5-diol
Manual Xref Database
LMST01010253 LIPID MAPS
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