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CHEBI:231100 - 24-Fluorocalcitriol

ChEBI IDCHEBI:231100
ChEBI Name24-Fluorocalcitriol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H43FO3
Net Charge0
Average Mass434.636
Monoisotopic Mass434.31962
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](F)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H43FO3/c1-17(8-13-25(28)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(29)16-24(30)18(20)2/h9-10,17,21-25,29-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1
InChIKeyIKIJCYTYFSKDCO-UKBUZQLGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
Roles Classification
Biological Role:
fat-soluble vitamin (role)  Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.
ChEBI Ontology
Outgoing Relation(s)
24-Fluorocalcitriol (CHEBI:231100) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-luoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
LMST03020216LIPID MAPS
7826367ChemSpider