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CHEBI:230738 - 1alpha,25-dihydroxy-19-norvitamin d3 / 1alpha,25-dihydroxy-19-norcholecalciferol

Default Structure
ChEBI IDCHEBI:230738
ChEBI Name1alpha,25-dihydroxy-19-norvitamin d3 / 1alpha,25-dihydroxy-19-norcholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H44O3
Net Charge0
Average Mass404.635
Monoisotopic Mass404.32905
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,5-8,11-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24+,26-/m1/s1
InChIKeyPKFBWEUIKKCWEW-WEZTXPJVSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
1alpha,25-dihydroxy-19-norvitamin d3 / 1alpha,25-dihydroxy-19-norcholecalciferol (CHEBI:230738) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(1R,3R)-5-[(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]cyclohexane-1,3-diol
Manual XrefsDatabases
7826266ChemSpider
LMST03020074LIPID MAPS