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CHEBI:178629 - 2alpha-chloro-1beta,25-dihydroxyvitamin D3 / 2alpha-chloro-1beta,25-dihydroxycholecalciferol

ChEBI IDCHEBI:178629
ChEBI Name2alpha-chloro-1beta,25-dihydroxyvitamin D3 / 2alpha-chloro-1beta,25-dihydroxycholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H43ClO3
Net Charge0
Average Mass451.091
Monoisotopic Mass450.29007
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)[C@H](Cl)[C@@H](O)C1=C
InChIInChI=1S/C27H43ClO3/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(29)24(28)25(30)18(20)2/h10-11,17,21-25,29-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,22+,23-,24+,25+,27-/m1/s1
InChIKeyYBTPGKMEEDFQBI-CHGYUPLRSA-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)
2alpha-chloro-1beta,25-dihydroxyvitamin D3 / 2alpha-chloro-1beta,25-dihydroxycholecalciferol (CHEBI:178629) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,2S,3S,5Z)-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]-2-chloro-4-methylidenecyclohexane-1,3-diol
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