Structure Database (LMSD)
Common Name
Norcholic acid
Systematic Name
24-nor-3α,7α,12α-trihydroxy-5β-cholan-23-oic acid
Synonyms
LM ID
LMST04060019
Formula
Exact Mass
Calculate m/z
394.271925
Sum Composition
Status
Active
3D model of Norcholic 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)
SHUYNJFEXPRUGR-RTCCEZQESA-N
InChi (Click to copy)
InChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17+,18-,19+,21+,22+,23-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CC(O)=O)CC[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
9th Jun 2022