Structure Database (LMSD)

Common Name
Mycolipanolic acid (C26)
Systematic Name
2R,4S,6S-trimethyl-3R-hydroxy-tricosanoic acid
Synonyms
LM ID
LMFA01020333
Formula
C26H52O3
Exact Mass
Calculate m/z
412.391645
Sum Composition
FA 26:0;O
Status
Active
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)
ZIJNQYNXSXJLDW-CXSMSNRLSA-N
InChi (Click to copy)
InChI=1S/C26H52O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2)21-23(3)25(27)24(4)26(28)29/h22-25,27H,5-21H2,1-4H3,(H,28,29)/t22-,23-,24+,25+/m0/s1
SMILES (Click to copy)
C([C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921764

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 482.09
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 8.28
Molar Refractivity 125.81

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Created at
-
Updated at
1st May 2024