Structure Database (LMSD)
Common Name
Tyrosocholic Acid
Systematic Name
N-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-L-tyrosine
Synonyms
LM ID
LMST05050057
Formula
Exact Mass
Calculate m/z
571.350904
Sum Composition
Status
Active
3D model of Tyrosocholic Acid
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)
UTTBUMIEHWNKLK-GRMAFNFHSA-N
InChi (Click to copy)
InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-/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(N[C@@H](CC3=CC=C(O)C=C3)C(O)=O)=O)CC[C@@]21[H])[H]
References
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
5
Aromatic Rings
1
Rotatable Bonds
8
Van der Waals Molecular Volume
566.09
Topological Polar Surface Area
147.32
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
8
logP
5.03
Molar Refractivity
155.83
Admin
Created at
13th Jul 2021
Updated at
19th Feb 2024