Structure Database (LMSD)
Common Name
1alpha,25-dihydroxyvitamin D2
Systematic Name
(5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25-triol
Synonyms
- 1alpha,25-dihydroxyergocalciferol
3D model of 1alpha,25-dihydroxyvitamin D2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
ZGLHBRQAEXKACO-XJRQOBMKSA-N
InChi (Click to copy)
InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
Other Databases
HMDB ID
CHEBI ID
LIPIDBANK ID
VVD0382
PubChem CID
SwissLipids ID
Cayman ID
PDB ID
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
471.69
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.59
Molar Refractivity
130.03
Admin
Created at
-
Updated at
15th Feb 2022