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C13H25O2
APtclcactv08052301563D 0   0.00000     0.00000
 
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.9864   -0.6702   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506    0.1842    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -0.6503   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530    0.2041    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.6304   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    0.2240    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -0.6106   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.5907    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    0.2438    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959   -0.6034    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.4050   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3287   -0.3447   -0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2293    0.1518   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399    0.2637    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355    1.3134    0.3539 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9582   -1.0108   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -1.5328    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411    1.0468   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.5249    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -1.5129    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -0.9910   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    1.0667   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    0.5447    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.4931    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -0.9711   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    1.0866   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.5646    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    0.6772    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -1.4732    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -0.9512   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947   -1.4533    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -0.9314   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    1.1064   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    0.5845    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677   -1.0169   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3763    0.0053    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -1.4165    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007    2.0137   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921    0.9915   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    2.0227   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0  0  0  0
 12 13  2  0  0  0  0
  1 13  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
 14 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
M  CHG  1  15  -1
M  END
$$$$

MOL SMILES InChIKey

Chemistry
Reaction

Compound Description

A methyl-branched fatty acid anion that is the conjugate base of isotridecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.

Identification

IUPAC Names

11-methyldodecanoate

Molecular Formula

C13H25O2

Mass

213.33690

Monoisotopic Mass

213.18600

Charge

-1

InChI

InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/p-1

InChIKey

SIOLDWZBFABPJU-UHFFFAOYSA-M

SMILES

CC(C)CCCCCCCCCC([O-])=O

Synonyms

11-methyldodecanoate

11-methyldodecylate

11-methyllaurate

isotridecylate

Species

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MTBLC77197: isotridecanoate

A methyl-branched fatty acid anion that is the conjugate base of isotridecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.

Identification

Species

Europe PubMed Central results

Connect to another EMBL location

MTBLC77197: isotridecanoate

A methyl-branched fatty acid anion that is the conjugate base of isotridecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.

Identification

Species

Europe PubMed Central results