Structure database (LMSD)

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LM IDLMFA01020339
Common NameMycolipenic acid (C29)
Systematic Name2,4S,6S-trimethyl-2E-hexacosenoic acid
Synonyms-
Exact Mass
436.4280 (neutral)    Calculate m/z:
FormulaC29H56O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
PubChem Compound ID (CID)52921769
InChIKeySFOMVZNYLZGHOX-MSFYPYCISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H56O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(2)24
-27(3)25-28(4)29(30)31/h25-27H,5-24H2,1-4H3,(H,30,31)/b28-25+/t26-,27-/m0/s1
SMILESC/C(=C\[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)/C(O)=O
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 Atoms31Rings0Aromatic Rings0Rotatable Bonds23
 van der Waals
Molecular Volume
522.56Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP10.11Molar
Refractivity
137.73    
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