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CHEBI:230614 - (24r)-25-fluoro-1alpha,24-dihydroxy-24-methylvitamin d3 / (24r)-25-fluoro-1alpha,24-dihydroxy-24-methylcholecalciferol

Default Structure
ChEBI IDCHEBI:230614
ChEBI Name(24r)-25-fluoro-1alpha,24-dihydroxy-24-methylvitamin d3 / (24r)-25-fluoro-1alpha,24-dihydroxy-24-methylcholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H45FO3
Net Charge0
Average Mass448.663
Monoisotopic Mass448.33527
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@](C)(O)C(C)(C)F)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C28H45FO3/c1-18(13-15-28(6,32)26(3,4)29)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(30)17-25(31)19(21)2/h9-10,18,22-25,30-32H,2,7-8,11-17H2,1,3-6H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1
InChIKeyBKASRXCHPNRLBG-JRKPWWIESA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
(24r)-25-fluoro-1alpha,24-dihydroxy-24-methylvitamin d3 / (24r)-25-fluoro-1alpha,24-dihydroxy-24-methylcholecalciferol (CHEBI:230614) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-6-luoro-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
7826409ChemSpider
LMST03020328LIPID MAPS