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CHEBI:181423 - Calcifediol monohydrate

ChEBI IDCHEBI:181423
ChEBI NameCalcifediol monohydrate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O2.H2O
Net Charge0
Average Mass418.662
Monoisotopic Mass418.34470
SMILESO.[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)CCC1=C
InChIInChI=1S/C27H44O2.H2O/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29;/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1
InChIKeyWRLFSJXJGJBFJQ-WPUCQFJDSA-N
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)
Calcifediol monohydrate (CHEBI:181423) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1S,3Z)-3-[(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-methylidenecyclohexan-1-ol;hydrate
Manual XrefsDatabases
D00122KEGG DRUG
4945556ChemSpider
Registry NumbersSources
CAS:63283-36-3ChemIDplus