CHEBI:230578 - 4,4-difluoro-1alpha,25-dihydroxyvitamin d3 / 4,4-difluoro-1alpha,25-dihydroxycholecalciferol

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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 4,4-difluoro-1alpha,25-dihydroxyvitamin d3 / 4,4-difluoro-1alpha,25-dihydroxycholecalciferol
ChEBI ID CHEBI:230578
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H42F2O3
Net Charge 0
Average Mass 452.627
Monoisotopic Mass 452.31020
InChI InChI=1S/C27H42F2O3/c1-17(8-6-14-25(3,4)32)20-12-13-22-19(9-7-15-26(20,22)5)10-11-21-18(2)23(30)16-24(31)27(21,28)29/h10-11,17,20,22-24,30-32H,2,6-9,12-16H2,1,3-5H3/b19-10+,21-11+/t17-,20-,22+,23+,24+,26-/m1/s1
InChIKey GCODTJZESMVHBK-RHDZNSGOSA-N
SMILES FC1(F)\C(=C\C=C/2\[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(O)(C)C)C)(CCC2)C)\C([C@@H](O)C[C@@H]1O)=C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 4,4-difluoro-1alpha,25-dihydroxyvitamin d3 / 4,4-difluoro-1alpha,25-dihydroxycholecalciferol (CHEBI:230578) is a organic molecular entity (CHEBI:50860)
IUPAC Name
(1S,3S,5E)-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]-4,4-diluoro-6-methylidenecyclohexane-1,3-diol
Manual Xrefs Databases
7826327 ChemSpider
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