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CHEBI:230584 - 1alpha,25-dihydroxy-19-nor-22-oxavitamin d3 / 1alpha,25-dihydroxy-19-nor-22-oxacholecalciferol

Default Structure
ChEBI IDCHEBI:230584
ChEBI Name1alpha,25-dihydroxy-19-nor-22-oxavitamin d3 / 1alpha,25-dihydroxy-19-nor-22-oxacholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H42O4
Net Charge0
Average Mass406.607
Monoisotopic Mass406.30831
SMILESC[C@H](OCCC(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/C25H42O4/c1-17(29-13-12-24(2,3)28)22-9-10-23-19(6-5-11-25(22,23)4)8-7-18-14-20(26)16-21(27)15-18/h7-8,17,20-23,26-28H,5-6,9-16H2,1-4H3/b19-8+/t17-,20+,21+,22+,23-,25+/m0/s1
InChIKeyLEPQAQLZNZOPNI-XAIYVRTCSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
1alpha,25-dihydroxy-19-nor-22-oxavitamin d3 / 1alpha,25-dihydroxy-19-nor-22-oxacholecalciferol (CHEBI:230584) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(1R,3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
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