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CHEBI:172970 - 3beta-hydroxycholest-4-ene-6beta-hydroperoxide

ChEBI IDCHEBI:172970
ChEBI Name3beta-hydroxycholest-4-ene-6beta-hydroperoxide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O3
Net Charge0
Average Mass418.662
Monoisotopic Mass418.34470
SMILES[H][C@@]12C[C@@H](OO)C3=C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCCC(C)C
InChIInChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(30-29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23,25,28-29H,6-14,16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25-,26-,27-/m1/s1
InChIKeyZBPNFHYFNDMGAR-CJITWLRWSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) brain (BTO:0000142) MetaboLights (MTBLS2457) Strain: C57BL/6J [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
3beta-hydroxycholest-4-ene-6beta-hydroperoxide (CHEBI:172970) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(3S,6R,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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