Structure Database (LMSD)
Common Name
Norursodeoxycholic acid
Systematic Name
24-nor-3α,7β-dihydroxy-5β-cholan-23-oic acid
Synonyms
LM ID
LMST04060021
Formula
Exact Mass
Calculate m/z
378.27701
Sum Composition
Status
Curated
3D model of Norursodeoxycholic 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)
QYYDXDSPYPOWRO-JHMCBHKWSA-N
InChi (Click to copy)
InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19+,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[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
389.54
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.66
Molar Refractivity
105.05
Admin
Created at
-
Updated at
9th Jun 2022