Structure Database (LMSD)
Common Name
Nor-alpha-muricholic acid
Systematic Name
24-nor-3α,6β,7α-trihydroxy-5β-cholan-23-oic acid
Synonyms
LM ID
LMST04060025
Formula
Exact Mass
Calculate m/z
394.271925
Sum Composition
Status
Active
3D model of Nor-alpha-muricholic 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)
MKGBMQFRNGPURO-SAAUVPRISA-N
InChi (Click to copy)
InChI=1S/C23H38O5/c1-12(10-18(25)26)14-4-5-15-19-16(7-9-22(14,15)2)23(3)8-6-13(24)11-17(23)20(27)21(19)28/h12-17,19-21,24,27-28H,4-11H2,1-3H3,(H,25,26)/t12-,13-,14-,15+,16+,17+,19+,20+,21+,22-,23-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC(=O)O)CC[C@@]4([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
398.33
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
3.92
Molar Refractivity
106.96
Admin
Created at
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Updated at
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