Structure Database (LMSD)
Common Name
1alpha,25-dihydroxyvitamin D3 25-glucuronide
Systematic Name
(5Z,7E)-1α,3β-dihydroxy-10-seco-5,7,10(19)-cholestatrien-25-yl β-D-glucopyranosiduronic acid
Synonyms
- calcitriol 25-O-glucoronide
LM ID
LMST05010076
Formula
Exact Mass
Calculate m/z
592.361135
Sum Composition
Status
Curated
3D model of 1alpha,25-dihydroxyvitamin D3 25-glucuronide
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)
UBEXJJQDSPZXNL-BHNPUNFPSA-N
InChi (Click to copy)
InChI=1S/C33H52O9/c1-18(8-6-14-32(3,4)42-31-28(38)26(36)27(37)29(41-31)30(39)40)23-12-13-24-20(9-7-15-33(23,24)5)10-11-21-16-22(34)17-25(35)19(21)2/h10-11,18,22-29,31,34-38H,2,6-9,12-17H2,1,3-5H3,(H,39,40)/b20-10+,21-11-/t18-,22-,23-,24+,25+,26+,27+,28-,29+,31+,33-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCCC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)(C)C)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
4
Aromatic Rings
Rotatable Bonds
9
Van der Waals Molecular Volume
598.57
Topological Polar Surface Area
158.98
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
5.91
Molar Refractivity
161.32
Admin
Created at
31st Oct 2023
Updated at
31st Oct 2023