Structure Database (LMSD)
Common Name
(23S)-23,24,25-trihydroxyvitamin D3
Systematic Name
(5Z,7E)-(3S,23S)-9,10-seco-5,7,10(19)-cholestatriene-3,23,24,25-tetrol
Synonyms
- (23S)-23,24,25-trihydroxycholecalciferol
No other lipid differing only in stereochemistry/bond geometry found
3D model of (23S)-23,24,25-trihydroxyvitamin D3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HNYDOPFRXKGAFR-KQOKQZFRSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-17-8-11-21(28)16-20(17)10-9-19-7-6-14-27(5)22(12-13-23(19)27)18(2)15-24(29)25(30)26(3,4)31/h9-10,18,21-25,28-31H,1,6-8,11-16H2,2-5H3/b19-9+,20-10-/t18-,21+,22-,23+,24+,25?,27-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)C[C@H](O)C(O)C(O)(C)C)/C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Gallus gallus
(#9031)
Aves
(#8782)
23,24,25-Trihydroxyvitamin D3, 24,25,26-trihydroxyvitamin D3, 24-keto-25-hydroxyvitamin D3, and 23-dehydro-25-hydroxyvitamin D3: new in vivo metabolites of vitamin D3.,
Biochemistry, 1981
Biochemistry, 1981
Pubmed ID:
6275880
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
465.82
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
5.82
Molar Refractivity
127.48
Admin
Created at
-
Updated at
17th Feb 2022