Structure Database (LMSD)

Common Name
Mycolipanolic acid (C28)
Systematic Name
2R,4S,6S-trimethyl-3R-hydroxy-pentacosanoic acid
Synonyms
LM ID
LMFA01020335
Formula
C28H56O3
Exact Mass
Calculate m/z
440.422945
Sum Composition
FA 28:0;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]

References

Comments
Mycobacterium tuberculosis fatty acids

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetes (#1760)
Asymmetric Total Synthesis and Structural Revision of DAT2, an Antigenic Glycolipid from Mycobacterium tuberculosis.,
Angew Chem Int Ed Engl, 2024
Pubmed ID: 38456226

String Representations

InChiKey (Click to copy)
NUZIOOXMVHJIKP-GWMMUDDPSA-N
InChi (Click to copy)
InChI=1S/C28H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(2)23-25(3)27(29)26(4)28(30)31/h24-27,29H,5-23H2,1-4H3,(H,30,31)/t24-,25-,26+,27+/m0/s1
SMILES (Click to copy)
C([C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921766

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 516.69
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 9.06
Molar Refractivity 135.04

Admin

Created at
-
Updated at
1st May 2024