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CHEBI:230607 - (20r,24r)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclovitamin d3 / (20r,24r)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclocholecalciferol

Default Structure
ChEBI IDCHEBI:230607
ChEBI Name(20r,24r)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclovitamin d3 / (20r,24r)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclocholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H41FO3
Net Charge0
Average Mass432.620
Monoisotopic Mass432.30397
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@](C)(F)CC[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H41FO3/c1-17-20(15-21(29)16-24(17)31)9-6-18-5-4-13-26(2)22(18)10-11-25(26)27(3,28)14-12-23(30)19-7-8-19/h6,9,19,21-25,29-31H,1,4-5,7-8,10-16H2,2-3H3/b18-6+,20-9-/t21-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHWJFYSSICSOIHQ-GWTSOTSGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
(20r,24r)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclovitamin d3 / (20r,24r)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclocholecalciferol (CHEBI:230607) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2R,5R)-5-cyclopropyl-2-luoro-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
7826312ChemSpider
LMST03020127LIPID MAPS