CHEBI:181423 - Calcifediol monohydrate

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ChEBI Name Calcifediol monohydrate
ChEBI ID CHEBI:181423
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C27H44O2.H2O
Net Charge 0
Average Mass 418.662
Monoisotopic Mass 418.34470
InChI InChI=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
InChIKey WRLFSJXJGJBFJQ-WPUCQFJDSA-N
SMILES OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)(C)C.O
Roles Classification
Biological Role(s): 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.
(via vitamin D )
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ChEBI Ontology
Outgoing 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 Xrefs Databases
4945556 ChemSpider
D00122 KEGG DRUG
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Registry Number Type Source
63283-36-3 CAS Registry Number ChemIDplus