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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (24r)-25-fluoro-1alpha,24-dihydroxy-24-methylvitamin d3 / (24r)-25-fluoro-1alpha,24-dihydroxy-24-methylcholecalciferol
ChEBI ID CHEBI:230614
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H45FO3
Net Charge 0
Average Mass 448.663
Monoisotopic Mass 448.33527
InChI InChI=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
InChIKey BKASRXCHPNRLBG-JRKPWWIESA-N
SMILES FC([C@](O)(CC[C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)C)C)(C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing (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 Xrefs Databases
7826409 ChemSpider
LMST03020328 LIPID MAPS
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