Structure Database (LMSD)
Common Name
Homolithocholic acid
Systematic Name
24-homo-3α-hydroxy-5β-cholan-25-oic acid
Synonyms
LM ID
LMST04070035
Formula
Exact Mass
Calculate m/z
390.313395
Sum Composition
Status
Curated
3D model of Homolithocholic 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)
KIRMEPQLDNGRBP-ULCLHEGSSA-N
InChi (Click to copy)
InChI=1S/C25H42O3/c1-16(5-4-6-23(27)28)20-9-10-21-19-8-7-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,4-15H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21+,22+,24+,25-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(=O)O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
415.35
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.18
Molar Refractivity
112.39
Admin
Created at
-
Updated at
-