Structure Database (LMSD)
Common Name
Dinorlithocholic acid
Systematic Name
24-dinor-3α-hydroxy-5β-cholan-22-oic acid
Synonyms
LM ID
LMST04050010
Formula
Exact Mass
Calculate m/z
348.266445
Sum Composition
Status
Active
3D model of Dinorlithocholic acid
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
String Representations
InChiKey (Click to copy)
MXPSDGOATJUNDN-SLUXPVAOSA-N
InChi (Click to copy)
InChI=1S/C22H36O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h13-19,23H,4-12H2,1-3H3,(H,24,25)/t13-,14+,15+,16-,17+,18-,19-,21-,22+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C(=O)O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
363.45
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
5.01
Molar Refractivity
98.54
Admin
Created at
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Updated at
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