Structure Database (LMSD)
Common Name
(23S)-23,25-dihydroxy-24-oxovitamin D3 23-(beta-glucuronide)
Systematic Name
(5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-cholestatriene-3,23,25-triol 23-D-glucuronide
Synonyms
- (23S)-23,25-dihydroxy-24-oxocholecalciferol 23-(beta-glucuronide)
LM ID
LMST05010020
Formula
Exact Mass
Calculate m/z
606.3404
Sum Composition
Status
Active
3D model of (23S)-23,25-dihydroxy-24-oxovitamin D3 23-(beta-glucuronide)
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)
USYNZBLVOOXNSN-SFVRNRCFSA-N
InChi (Click to copy)
InChI=1S/C33H50O10/c1-17-8-11-21(34)16-20(17)10-9-19-7-6-14-33(5)22(12-13-23(19)33)18(2)15-24(29(38)32(3,4)41)42-31-27(37)25(35)26(36)28(43-31)30(39)40/h9-10,18,21-28,31,34-37,41H,1,6-8,11-16H2,2-5H3,(H,39,40)/b19-9+,20-10-/t18-,21+,22-,23+,24+,25+,26+,27-,28+,31-,33-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])C[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)C(=O)C(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
4
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
604.72
Topological Polar Surface Area
176.05
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
10
logP
5.09
Molar Refractivity
161.71
Admin
Created at
-
Updated at
23rd Nov 2021