Structure Database (LMSD)
Systematic Name
3α,5β,12α-Trihydroxycholan-24-oic Acid
Synonyms
LM ID
LMST04010079
Formula
Exact Mass
Calculate m/z
408.287575
Sum Composition
Status
Active
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
String Representations
InChiKey (Click to copy)
IHCPIJYMENVZLU-XSNMPADYSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-14(4-7-21(27)28)17-5-6-18-16-9-11-24(29)13-15(25)8-10-22(24,2)19(16)12-20(26)23(17,18)3/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,22-,23-,24+/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)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2(O)C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
415.63
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.45
Molar Refractivity
111.64
Admin
Created at
-
Updated at
-