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CHEBI:193474 - 2-Nor-1,3-seco-1alpha,25-dihydroxyvitamin D3

ChEBI IDCHEBI:193474
ChEBI Name2-Nor-1,3-seco-1alpha,25-dihydroxyvitamin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H44O3
Net Charge0
Average Mass404.635
Monoisotopic Mass404.32905
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C(/CCO)C(=C)CO
InChIInChI=1S/C26H44O3/c1-19(8-6-15-25(3,4)29)23-12-13-24-22(9-7-16-26(23,24)5)11-10-21(14-17-27)20(2)18-28/h10-11,19,23-24,27-29H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11+/t19-,23-,24+,26-/m1/s1
InChIKeyPDCWVQZLMVLGLG-YQRSRUBMSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS5335)
ChEBI Ontology
Outgoing Relation(s)
2-Nor-1,3-seco-1alpha,25-dihydroxyvitamin D3 (CHEBI:193474) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenepentane-1,5-diol
Manual XrefsDatabases
24823388ChemSpider
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