NP-MRD: Showing NP-Card for 11-methyldodecanoic acid (NP0021443)

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Record Information

Version

2.0

Created at

2021-01-06 06:41:22 UTC

Updated at

2021-07-15 17:36:22 UTC

NP-MRD ID

NP0021443

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-methyldodecanoic acid

Provided By

NPAtlas

Description

11-Methyldodecanoic acid, also known as 13:0 Iso or 11-methyllauric acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 11-methyldodecanoic acid is found in Nepeta cataria and Pseudomonas. 11-methyldodecanoic acid was first documented in 1973 (PMID: 4712564). Based on a literature review very few articles have been published on 11-Methyldodecanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105153D          

 41 40  0  0  0  0            999 V2000
   -4.7321   -0.2806    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    0.5549    0.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6527   -0.0049   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.4093   -0.1739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2335    0.8992    0.8464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8092    0.7982    0.3792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4617   -0.6184    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9682   -0.8113   -0.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9703   -0.3444    0.6429 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3884   -0.5332    0.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7265    0.2191   -1.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1823   -0.0265   -1.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0465    0.4466   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    1.6785   -0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936   -0.4170    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -1.1759    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    0.3610    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779   -0.6402    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    1.6276    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135    0.7317   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758   -0.2271   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -0.9406   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620    1.0837   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.6414   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    1.9311    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    0.2624    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.4468   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    1.2374    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -1.0781   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -1.1873    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -0.4031   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -1.9225   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -0.9716    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    0.7331    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -0.2210    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -1.6246   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -0.1208   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    1.2949   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.0810   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4744    0.5674   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688   -1.0114    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 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
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 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
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END

     RDKit          3D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.7321   -0.2806    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    0.5549    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6527   -0.0049   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.4093   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    0.8992    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    0.7982    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -0.6184    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -0.8113   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -0.3444    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -0.5332    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    0.2191   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823   -0.0265   -1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.4466   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    1.6785   -0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936   -0.4170    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -1.1759    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    0.3610    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779   -0.6402    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    1.6276    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135    0.7317   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758   -0.2271   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -0.9406   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620    1.0837   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.6414   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    1.9311    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    0.2624    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.4468   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    1.2374    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -1.0781   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -1.1873    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -0.4031   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -1.9225   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -0.9716    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    0.7331    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -0.2210    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -1.6246   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -0.1208   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    1.2949   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.0810   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4744    0.5674   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688   -1.0114    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
M  END


  Mrv1652306242105153D          

 41 40  0  0  0  0            999 V2000
   -4.7321   -0.2806    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    0.5549    0.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6527   -0.0049   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.4093   -0.1739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2335    0.8992    0.8464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8092    0.7982    0.3792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4617   -0.6184    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9682   -0.8113   -0.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9703   -0.3444    0.6429 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3884   -0.5332    0.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7265    0.2191   -1.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1823   -0.0265   -1.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0465    0.4466   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    1.6785   -0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936   -0.4170    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -1.1759    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    0.3610    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779   -0.6402    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    1.6276    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135    0.7317   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758   -0.2271   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -0.9406   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620    1.0837   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.6414   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    1.9311    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    0.2624    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.4468   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    1.2374    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -1.0781   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -1.1873    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -0.4031   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -1.9225   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -0.9716    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    0.7331    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -0.2210    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -1.6246   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -0.1208   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    1.2949   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.0810   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4744    0.5674   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688   -1.0114    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 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
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 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
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021443

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
SIOLDWZBFABPJU-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.349

> <EXACT_MASS>
214.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
26.980318616324155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-methyldodecanoic acid

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
4.765327214

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
63.2282

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoundecylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.7321   -0.2806    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    0.5549    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6527   -0.0049   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.4093   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    0.8992    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    0.7982    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -0.6184    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -0.8113   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -0.3444    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -0.5332    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    0.2191   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823   -0.0265   -1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.4466   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    1.6785   -0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936   -0.4170    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -1.1759    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    0.3610    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779   -0.6402    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    1.6276    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135    0.7317   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758   -0.2271   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -0.9406   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620    1.0837   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.6414   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    1.9311    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    0.2624    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.4468   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    1.2374    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -1.0781   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -1.1873    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -0.4031   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -1.9225   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -0.9716    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    0.7331    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -0.2210    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -1.6246   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -0.1208   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    1.2949   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.0810   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4744    0.5674   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688   -1.0114    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.732  -0.281   1.623  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.644   0.555   0.358  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.653  -0.005  -0.614  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.227   0.409  -0.174  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.233   0.899   0.846  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.809   0.798   0.379  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.462  -0.618   0.090  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.968  -0.811  -0.383  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.970  -0.344   0.643  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.388  -0.533   0.209  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.727   0.219  -1.052  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.182  -0.027  -1.411  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.046   0.447  -0.302  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.268   1.679  -0.214  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.594  -0.417   0.607  0.00  0.00           O+0
HETATM   16  H   UNK     0      -4.099  -1.176   1.558  0.00  0.00           H+0
HETATM   17  H   UNK     0      -4.450   0.361   2.472  0.00  0.00           H+0
HETATM   18  H   UNK     0      -5.778  -0.640   1.787  0.00  0.00           H+0
HETATM   19  H   UNK     0      -4.816   1.628   0.550  0.00  0.00           H+0
HETATM   20  H   UNK     0      -5.914   0.732  -1.393  0.00  0.00           H+0
HETATM   21  H   UNK     0      -6.576  -0.227  -0.019  0.00  0.00           H+0
HETATM   22  H   UNK     0      -5.282  -0.941  -1.085  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.162   1.084  -1.057  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.083  -0.641  -0.452  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.481   1.931   1.193  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.409   0.262   1.763  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.723   1.447  -0.537  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.185   1.237   1.188  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.161  -1.078  -0.607  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.543  -1.187   1.047  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.124  -0.403  -1.393  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.106  -1.923  -0.484  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.813  -0.972   1.548  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.739   0.733   0.854  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.092  -0.221   1.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.542  -1.625  -0.038  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.062  -0.121  -1.868  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.617   1.295  -0.828  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.342  -1.081  -1.675  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.474   0.567  -2.307  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.369  -1.011   0.307  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    1    3    4   19                                             
CONECT    3    2   20   21   22                                             
CONECT    4    2    5   23   24                                             
CONECT    5    4    6   25   26                                             
CONECT    6    5    7   27   28                                             
CONECT    7    6    8   29   30                                             
CONECT    8    7    9   31   32                                             
CONECT    9    8   10   33   34                                             
CONECT   10    9   11   35   36                                             
CONECT   11   10   12   37   38                                             
CONECT   12   11   13   39   40                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   41                                                       
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    3                                                            
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   15                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

RDKit          3D

41 40  0  0  0  0  0  0  0  0999 V2000
   -4.7321   -0.2806    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    0.5549    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6527   -0.0049   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.4093   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    0.8992    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    0.7982    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -0.6184    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -0.8113   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -0.3444    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -0.5332    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    0.2191   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823   -0.0265   -1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.4466   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    1.6785   -0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936   -0.4170    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -1.1759    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    0.3610    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779   -0.6402    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    1.6276    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135    0.7317   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758   -0.2271   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -0.9406   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620    1.0837   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.6414   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    1.9311    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    0.2624    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.4468   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    1.2374    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -1.0781   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -1.1873    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -0.4031   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -1.9225   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -0.9716    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    0.7331    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -0.2210    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -1.6246   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -0.1208   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    1.2949   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.0810   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4744    0.5674   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688   -1.0114    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
11-Methyllauric acid	ChEBI
13:0 Iso	ChEBI
C13:0 Iso	ChEBI
I13:0	ChEBI
Iso-C13:0	ChEBI
11-Methyllaate	Generator
11-Methyllaic acid	Generator
11-Methyldodecanoate	Generator
Isotridecanoate	Generator

Chemical Formula

C₁₃H₂₆O₂

Average Mass

214.3490 Da

Monoisotopic Mass

214.19328 Da

IUPAC Name

11-methyldodecanoic acid

Traditional Name

isoundecylic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCC(O)=O

InChI Identifier

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)

InChI Key

SIOLDWZBFABPJU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nepeta cataria	LOTUS Database	35616633
Pinus sibirica	KNApSAcK Database	22123792
Pseudomonas	NPAtlas	4712564

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.25	ALOGPS
logP	4.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	63.23 m³·mol⁻¹	ChemAxon
Polarizability	26.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016842

HMDB ID

HMDB0304761

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB098117

KNApSAcK ID

C00052542

Chemspider ID

30548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

33002

PDB ID

Not Available

ChEBI ID

77359

Good Scents ID

Not Available

References

General References

Moss CW, Samuels SB, Liddle J, McKinney RM: Occurrence of branched-cahin hydroxy fatty acids in Pseudomonas maltophilia. J Bacteriol. 1973 Jun;114(3):1018-24. doi: 10.1128/JB.114.3.1018-1024.1973. [PubMed:4712564 ]

Showing NP-Card for 11-methyldodecanoic acid (NP0021443)

MOL for NP0021443 (11-methyldodecanoic acid)

3D MOL for NP0021443 (11-methyldodecanoic acid)

3D SDF for NP0021443 (11-methyldodecanoic acid)

3D-SDF for NP0021443 (11-methyldodecanoic acid)

PDB for NP0021443 (11-methyldodecanoic acid)

3D PDB for NP0021443 (11-methyldodecanoic acid)

SMILES for NP0021443 (11-methyldodecanoic acid)

INCHI for NP0021443 (11-methyldodecanoic acid)

Structure for NP0021443 (11-methyldodecanoic acid)

3D Structure for NP0021443 (11-methyldodecanoic acid)