Structure Database (LMSD)
Systematic Name
6α-Hydroxy-3,7-dioxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010440
Formula
Exact Mass
Calculate m/z
404.256275
Sum Composition
Status
Curated
3D model of
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
References
String Representations
InChiKey (Click to copy)
RRXQFLZAUDOIPG-IYGIERDOSA-N
InChi (Click to copy)
InChI=1S/C24H36O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13,15-18,20-21,28H,4-12H2,1-3H3,(H,26,27)/t13-,15-,16+,17+,18+,20+,21-,23-,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C(=O)[C@H](O)[C@]2([H])CC(=O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
410.35
Topological Polar Surface Area
91.67
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
4.15
Molar Refractivity
108.55
Admin
Created at
-
Updated at
5th Feb 2024