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CHEBI:173060 - (5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

ChEBI IDCHEBI:173060
ChEBI Name(5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H42O3
Net Charge0
Average Mass402.619
Monoisotopic Mass402.31340
SMILES[H][C@@]12CC[C@]([H])([C@H](C)OCCC(C)C)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C26H42O3/c1-17(2)12-14-29-19(4)23-10-11-24-20(7-6-13-26(23,24)5)8-9-21-15-22(27)16-25(28)18(21)3/h8-9,17,19,22-25,27-28H,3,6-7,10-16H2,1-2,4-5H3/b20-8+,21-9-/t19-,22+,23+,24-,25-,26+/m0/s1
InChIKeyOSURJGQBRKBWMU-JRTYMHBXSA-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)
(5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol (CHEBI:173060) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
LMST03020044LIPID MAPS
7826243ChemSpider
Registry NumbersSources
CAS:111687-67-3ChemIDplus