Structure Database (LMSD)
Common Name
Taurodehydrocholic acid
Systematic Name
N-(3,7,12-trioxo-5β-cholan-24-oyl)-taurine
Synonyms
- TDHCA
LM ID
LMST05040026
Formula
Exact Mass
Calculate m/z
509.244726
Sum Composition
Status
Active
3D model of Taurodehydrocholic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
UBDJSBRKNHQFPD-PYGYYAGESA-N
InChi (Click to copy)
InChI=1S/C26H39NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-16,18-20,24H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,18-,19+,20+,24+,25+,26-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(NCCS(O)(=O)=O)=O)CC[C@@]4([H])[C@]3([H])C(=O)C[C@]2([H])CC(=O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
4
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
489.40
Topological Polar Surface Area
134.68
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
4.81
Molar Refractivity
129.71
Admin
Created at
1st Mar 2024
Updated at
24th Apr 2024