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CHEBI:230549 - 1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydro-24a-homovitamin D3

Default Structure
ChEBI IDCHEBI:230549
ChEBI Name1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydro-24a-homovitamin D3
Stars
Submitterntejera
DownloadsMolfile
FormulaC30H44O3
Net Charge0
Average Mass452.679
Monoisotopic Mass452.32905
SMILESC=C(C#CCCC(O)(CC)CC)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C
InChIInChI=1S/C30H44O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h13-14,25-28,31-33H,3-4,6-7,9-10,12,15-20H2,1-2,5H3/b23-13+,24-14-/t25-,26-,27+,28+,29-/m1/s1
InChIKeyFUACGRVKINJABS-VIMCQSTISA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydro-24a-homovitamin D3 (CHEBI:230549) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-(7-ethyl-7-hydroxynon-1-en-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Synonym  Source
1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydro-24a-homocholecalciferolSUBMITTER
Manual XrefsDatabases
LMST03020446LIPID MAPS