Structure Database (LMSD)
Common Name
Leucocholic Acid
Systematic Name
N-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-L-leucine
Synonyms
LM ID
LMST05050058
Formula
Exact Mass
Calculate m/z
521.37164
Sum Composition
Status
Curated
3D model of Leucocholic Acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
LZFOJLAZIRIBIG-PJGKWPCRSA-N
InChi (Click to copy)
InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-26(35)9-6-17(3)20-7-8-21-27-22(15-25(34)30(20,21)5)29(4)11-10-19(32)13-18(29)14-24(27)33/h16-25,27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(N[C@@H](CC(C)C)C(O)=O)=O)CC[C@@]21[H])[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
4
Aromatic Rings
Rotatable Bonds
8
Van der Waals Molecular Volume
536.58
Topological Polar Surface Area
127.09
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
7
logP
5.13
Molar Refractivity
143.47
Admin
Created at
13th Jul 2021
Updated at
19th Feb 2024