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

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ChEBI Name 7alpha-hydroperoxy-cholesta-5,8-dien-3beta-ol
ChEBI ID CHEBI:172986
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O3
Net Charge 0
Average Mass 416.646
Monoisotopic Mass 416.32905
InChI InChI=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
InChIKey XBWZCSLUWJGSEA-WYSYMYBOSA-N
SMILES O(O)[C@H]1C=2[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCC2[C@@]4(C(=C1)C[C@@H](O)CC4)C)C)[H]
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 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
Manual Xrefs Databases
10172510 ChemSpider
LMST01010357 LIPID MAPS
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