Structure Database (LMSD)
Common Name
25-hydroxy-3-deoxy-2-oxavitamin D3
Systematic Name
(5Z,7E)-2-oxa-9,10-seco-5,7,10(19)-cholestatrien-25-ol
Synonyms
- 25-hydroxy-3-deoxy-2-oxacholecalciferol
No other lipid differing only in stereochemistry/bond geometry found
3D model of 25-hydroxy-3-deoxy-2-oxavitamin D3
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
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
ITAMIN D ANALOGUES: POTENTIAL INHIBITORS OF VITAMIN D METABOLISM,
Vitamin D, 1988
Vitamin D, 1988
String Representations
InChiKey (Click to copy)
CCFSYRQFWNVGDG-SDPFTLJPSA-N
InChi (Click to copy)
InChI=1S/C26H42O2/c1-19(8-6-15-25(3,4)27)23-12-13-24-22(9-7-16-26(23,24)5)11-10-21-14-17-28-18-20(21)2/h10-11,19,23-24,27H,2,6-9,12-18H2,1,3-5H3/b21-10-,22-11+/t19-,23-,24+,26-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/CCO1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
430.94
Topological Polar Surface Area
31.53
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.47
Molar Refractivity
119.72
Admin
Created at
-
Updated at
21st Nov 2023