Structure Database (LMSD)

O OH
Common Name
Mycocerosic acid (C28)
Systematic Name
2R,4R,6R-trimethyl-pentacosanoic acid
Synonyms
LM ID
LMFA01020312
Formula
C28H56O2
Exact Mass
Calculate m/z
424.42803
Sum Composition
FA 28:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
VCGIFKSJVXPLHC-ZONZVBGPSA-N
InChi (Click to copy)
InChI=1S/C28H56O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(2)23-26(3)24-27(4)28(29)30/h25-27H,5-24H2,1-4H3,(H,29,30)/t25-,26-,27-/m1/s1
SMILES (Click to copy)
C([C@H](C)C[C@H](C)C[C@H](C)CCCCCCCCCCCCCCCCCCC)(=O)O

References

Comments
Mycobacterium tuberculosis fatty acids

Taxonomy Information

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

Other Databases

PubChem CID
52921744

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 507.90
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 9.80
Molar Refractivity 133.14

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Updated at
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