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CHEBI:173067 - (7E)-(3S,6S)-6-hydroperoxy-9,10-seco-4,7,10(19)-cholestatrien-3-ol

ChEBI IDCHEBI:173067
ChEBI Name(7E)-(3S,6S)-6-hydroperoxy-9,10-seco-4,7,10(19)-cholestatrien-3-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)CCC/C2=C\[C@H](OO)C1=C[C@@H](O)CCC1=C
InChIInChI=1S/C27H44O3/c1-18(2)8-6-9-20(4)24-13-14-25-21(10-7-15-27(24,25)5)16-26(30-29)23-17-22(28)12-11-19(23)3/h16-18,20,22,24-26,28-29H,3,6-15H2,1-2,4-5H3/b21-16+/t20-,22+,24-,25+,26+,27-/m1/s1
InChIKeyOKWXSBKIQMWBRN-HLSOVJLGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) brain (BTO:0000142) MetaboLights (MTBLS2457) Strain: C57BL/6J [EFO:0000606]
Roles Classification
Biological Role:
fat-soluble vitamin (role)  Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.
ChEBI Ontology
Outgoing Relation(s)
(7E)-(3S,6S)-6-hydroperoxy-9,10-seco-4,7,10(19)-cholestatrien-3-ol (CHEBI:173067) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1S)-3-[(1S,2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroperoxyethyl]-4-methylidenecyclohex-2-en-1-ol
Manual XrefsDatabases
7826375ChemSpider
LMST03020253LIPID MAPS