Structure Database (LMSD)
Common Name
3a,7b,12a-Trihydroxyoxocholanyl-Glycine
Systematic Name
N-(3α,7β,12α-trihydroxy-5β-cholan-24-oyl)-glycine
Synonyms
LM ID
LMST05030007
Formula
Exact Mass
Calculate m/z
465.309039
Sum Composition
Status
Active
3D model of 3a,7b,12a-Trihydroxyoxocholanyl-Glycine
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)
RFDAIACWWDREDC-IFZPJRIXSA-N
InChi (Click to copy)
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20+,21+,24+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12([C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)NCC(=O)O)CC[C@@]21[H])[H]
References
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
467.38
Topological Polar Surface Area
127.09
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
7
logP
3.71
Molar Refractivity
125.07
Admin
Created at
-
Updated at
24th Apr 2024