Structure Database (LMSD)

Common Name
Mycocerosic acid (C25)
Systematic Name
2R,4R-dimethyl-tricosanoic acid
Synonyms
LM ID
LMFA01020309
Formula
C25H50O2
Exact Mass
Calculate m/z
382.38108
Sum Composition
FA 25:0
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]

References

Comments
Mycobacterium tuberculosis fatty acids

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetes (#1760)
Lipidomic analyses of Mycobacterium tuberculosis based on accurate mass measurements and the novel "Mtb LipidDB".,
J Lipid Res, 2011
Pubmed ID: 21285232

String Representations

InChiKey (Click to copy)
ZLKBEACXHMFBSH-DNQXCXABSA-N
InChi (Click to copy)
InChI=1S/C25H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(2)22-24(3)25(26)27/h23-24H,4-22H2,1-3H3,(H,26,27)/t23-,24-/m1/s1
SMILES (Click to copy)
C([C@H](C)C[C@H](C)CCCCCCCCCCCCCCCCCCC)(=O)O

Other Databases

PubChem CID
52921741

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 456.00
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.78
Molar Refractivity 119.36

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Created at
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Updated at
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