CHEBI:178627 - 2beta-chloro-1alpha,25-dihydroxyvitamin D3

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ChEBI Name 2beta-chloro-1alpha,25-dihydroxyvitamin D3
ChEBI ID CHEBI:178627
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H43ClO3
Net Charge 0
Average Mass 451.090
Monoisotopic Mass 450.29007
InChI InChI=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
InChIKey YBTPGKMEEDFQBI-FQKVRLMOSA-N
SMILES Cl[C@@H]1[C@H](O)C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(O)(C)C)C)[H])(CCC2)C)[H])\C([C@H]1O)=C
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 2beta-chloro-1alpha,25-dihydroxyvitamin D3 (CHEBI:178627) is a vitamin D (CHEBI:27300)
IUPAC Name
(1R,2R,3R,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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7826633 ChemSpider
LMST03020601 LIPID MAPS
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