Structure database (LMSD)

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LM IDLMFA01020295
Common NameMycosanoic acid (C26)
Systematic Name2S,4S-dimethyl-tetracosanoic acid
Synonyms-
Exact Mass
396.3967 (neutral)    Calculate m/z:
FormulaC26H52O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
AbbrevFA 26:0
PubChem CID52921728
InChIKeyZGKCSVQTKVOXKZ-DQEYMECFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(2)23-25(3)26(27)28/h24-25H,4-23H2,1-3H3,(H,27,28)/t24-,25-/m0/s1
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SMILES
C([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)(=O)O
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StatusActive
CommentsMycobacterium tuberculosis fatty acids
ReferencesMark J. Sartain, Donald L. Dick, Christopher D. Rithner, Dean C. Crick, and John T. Belisle
Lipidomic analyses of Mycobacterium tuberculosis based on accurate mass measurements
and the novel Mtb LipidDB
J. Lipid Res. (2010) Submitted
Calculated physicochemical properties (?):
 Heavy Atoms28Rings0Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
473.30Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP9.17Molar
Refractivity
123.98