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CHEBI:172986 - 7alpha-hydroperoxy-cholesta-5,8-dien-3beta-ol

ChEBI IDCHEBI:172986
ChEBI Name7alpha-hydroperoxy-cholesta-5,8-dien-3beta-ol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O3
Net Charge0
Average Mass416.646
Monoisotopic Mass416.32905
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CCC1=C2[C@H](OO)C=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h16-18,20-22,24,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,24-,26+,27-/m1/s1
InChIKeyXBWZCSLUWJGSEA-WYSYMYBOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) brain (BTO:0000142) MetaboLights (MTBLS2457) Strain: C57BL/6J [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
7alpha-hydroperoxy-cholesta-5,8-dien-3beta-ol (CHEBI:172986) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(3S,7R,10S,13R,14R,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
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