Structure Database (LMSD)
Common Name
Noravicholic acid
Systematic Name
24-nor-3α,7α,16α-trihydroxy-5β-cholan-23-oic acid
Synonyms
LM ID
LMST04060029
Formula
Exact Mass
Calculate m/z
394.271925
Sum Composition
Status
Curated
3D model of Noravicholic 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)
ISTFBECBMPJDPY-VMHPPZJZSA-N
InChi (Click to copy)
InChI=1S/C23H38O5/c1-12(8-19(27)28)21-18(26)11-16-20-15(5-7-23(16,21)3)22(2)6-4-14(24)9-13(22)10-17(20)25/h12-18,20-21,24-26H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15+,16+,17-,18-,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)[C@H](O)C[C@@]4([H])[C@]3([H])[C@H](O)C[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
-
Updated at
-