Structure Database (LMSD)
Common Name
Mycolipanolic acid (C24)
Systematic Name
2R,4S,6S-trimethyl-3R-hydroxy-heneicosanoic acid
Synonyms
3D model of Mycolipanolic acid (C24)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ZBLKLSFDPKPPQY-MYDTUXCISA-N
InChi (Click to copy)
InChI=1S/C24H48O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(3)23(25)22(4)24(26)27/h20-23,25H,5-19H2,1-4H3,(H,26,27)/t20-,21-,22+,23+/m0/s1
SMILES (Click to copy)
C([C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCC)(=O)O
References
Comments
Mycobacterium tuberculosis fatty acids
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis
(#1773)
Actinomycetia
(#1760)
Asymmetric Total Synthesis and Structural Revision of DAT2, an Antigenic Glycolipid from Mycobacterium tuberculosis.,
Angew Chem Int Ed Engl, 2024
Angew Chem Int Ed Engl, 2024
Pubmed ID:
38456226
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
0
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
447.49
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
7.50
Molar Refractivity
116.58
Admin
Created at
-
Updated at
1st May 2024