MiMeDB: Showing metabocard for Methyl tetradecanoate (MMDBc0047730)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:40:01 UTC

Update Date

2025-01-16 00:55:03 UTC

Metabolite ID

MMDBc0047730

Metabolite Identification

Common Name

Methyl tetradecanoate

Description

Methyl tetradecanoate is a flavour ingredien

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0030469
     RDKit          3D
Methyl tetradecanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
   -7.0335   -1.4221   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354   -1.4762    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336   -0.8608   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -0.9783    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -0.4190    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    1.0243    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.5539   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    1.3854    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    1.9128    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    1.2286   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    1.7327   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    1.5609    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    0.1492    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -0.7537   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -0.3223   -1.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682   -2.1198    0.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -2.9248   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956   -1.5374   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716   -2.2360   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5514   -0.4354   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -2.5031    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647   -0.8909    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    0.1761   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711   -1.4321   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -0.4599    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -2.0482    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -0.5499    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -0.9925   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    1.5829    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    1.3041   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    2.6409   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    1.0067   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.2993    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    1.8307    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    3.0081    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    1.7102    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.1288   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    1.4508   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    2.8146   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    1.1970   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    2.1642    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850    1.9600    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -0.2639    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318    0.1579    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546   -3.9221   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -2.4385   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282   -2.9932   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END


  Mrv0541 05061305152D          

 17 16  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17  2  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047730

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3

> <INCHI_KEY>
ZAZKJZBWRNNLDS-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.3975

> <EXACT_MASS>
242.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.136854357951705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl tetradecanoate

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
5.513339503666666

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0239806136690355

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.65069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl myristate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030469
     RDKit          3D
Methyl tetradecanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
   -7.0335   -1.4221   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354   -1.4762    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336   -0.8608   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -0.9783    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -0.4190    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    1.0243    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.5539   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    1.3854    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    1.9128    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    1.2286   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    1.7327   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    1.5609    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    0.1492    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -0.7537   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -0.3223   -1.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682   -2.1198    0.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -2.9248   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956   -1.5374   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716   -2.2360   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5514   -0.4354   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -2.5031    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647   -0.8909    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    0.1761   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711   -1.4321   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -0.4599    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -2.0482    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -0.5499    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -0.9925   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    1.5829    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    1.3041   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    2.6409   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    1.0067   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.2993    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    1.8307    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    3.0081    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    1.7102    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.1288   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    1.4508   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    2.8146   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    1.1970   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    2.1642    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850    1.9600    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -0.2639    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318    0.1579    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546   -3.9221   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -2.4385   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282   -2.9932   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.531   8.772   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      28.531  10.312   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      29.864   8.002   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   17                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17    2   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0030469
HETATM    1  C1  UNL     1      -7.034  -1.422  -0.717  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.935  -1.476   0.296  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.634  -0.861  -0.225  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.631  -0.978   0.872  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.279  -0.419   0.533  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.286   1.024   0.195  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.927   1.554  -0.148  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.021   1.385   1.000  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.405   1.913   0.720  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.043   1.229  -0.438  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.431   1.733  -0.738  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.382   1.561   0.387  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.598   0.149   0.842  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.158  -0.754  -0.178  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.461  -0.322  -1.308  1.00  0.00           O  
HETATM   16  O2  UNL     1       5.368  -2.120   0.086  1.00  0.00           O  
HETATM   17  C15 UNL     1       5.915  -2.925  -0.959  1.00  0.00           C  
HETATM   18  H1  UNL     1      -6.596  -1.537  -1.723  1.00  0.00           H  
HETATM   19  H2  UNL     1      -7.772  -2.236  -0.474  1.00  0.00           H  
HETATM   20  H3  UNL     1      -7.551  -0.435  -0.604  1.00  0.00           H  
HETATM   21  H4  UNL     1      -5.735  -2.503   0.683  1.00  0.00           H  
HETATM   22  H5  UNL     1      -6.265  -0.891   1.189  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.880   0.176  -0.499  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.371  -1.432  -1.131  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.057  -0.460   1.770  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.546  -2.048   1.150  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.665  -0.550   1.474  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.862  -0.993  -0.319  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.622   1.583   1.112  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.016   1.304  -0.589  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.960   2.641  -0.386  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.524   1.007  -1.047  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.134   0.299   1.208  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.426   1.831   1.896  1.00  0.00           H  
HETATM   35  H18 UNL     1       1.419   3.008   0.564  1.00  0.00           H  
HETATM   36  H19 UNL     1       2.013   1.710   1.630  1.00  0.00           H  
HETATM   37  H20 UNL     1       2.033   0.129  -0.336  1.00  0.00           H  
HETATM   38  H21 UNL     1       1.426   1.451  -1.358  1.00  0.00           H  
HETATM   39  H22 UNL     1       3.353   2.815  -1.055  1.00  0.00           H  
HETATM   40  H23 UNL     1       3.798   1.197  -1.627  1.00  0.00           H  
HETATM   41  H24 UNL     1       4.136   2.164   1.285  1.00  0.00           H  
HETATM   42  H25 UNL     1       5.385   1.960   0.050  1.00  0.00           H  
HETATM   43  H26 UNL     1       3.592  -0.264   1.107  1.00  0.00           H  
HETATM   44  H27 UNL     1       5.232   0.158   1.773  1.00  0.00           H  
HETATM   45  H28 UNL     1       6.155  -3.922  -0.594  1.00  0.00           H  
HETATM   46  H29 UNL     1       6.885  -2.438  -1.230  1.00  0.00           H  
HETATM   47  H30 UNL     1       5.228  -2.993  -1.809  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   45   46   47
END

HMDB0030469
     RDKit          3D
Methyl tetradecanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
   -7.0335   -1.4221   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354   -1.4762    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336   -0.8608   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -0.9783    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -0.4190    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    1.0243    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.5539   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    1.3854    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    1.9128    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    1.2286   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    1.7327   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    1.5609    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    0.1492    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -0.7537   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -0.3223   -1.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682   -2.1198    0.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -2.9248   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956   -1.5374   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716   -2.2360   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5514   -0.4354   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -2.5031    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647   -0.8909    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    0.1761   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711   -1.4321   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -0.4599    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -2.0482    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -0.5499    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -0.9925   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    1.5829    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    1.3041   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    2.6409   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    1.0067   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.2993    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    1.8307    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    3.0081    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    1.7102    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.1288   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    1.4508   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    2.8146   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    1.1970   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    2.1642    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850    1.9600    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -0.2639    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318    0.1579    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546   -3.9221   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -2.4385   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282   -2.9932   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

Synonyms

Value	Source
Metholeneat 2495	ChEBI
Methyl myristate	ChEBI
Methyl N-tetradecanoate	ChEBI
Myristic acid methyl ester	ChEBI
Myristic acid, methyl ester	ChEBI
Tetradecanoic acid, methyl ester	ChEBI
Uniphat a50	ChEBI
Methyl myristic acid	Generator
Methyl N-tetradecanoic acid	Generator
Myristate methyl ester	Generator
Myristate, methyl ester	Generator
Tetradecanoate, methyl ester	Generator
Methyl tetradecanoic acid	Generator
Methyl myristylate	HMDB
Myristic acid, methyl ester (8ci)	HMDB
C14-MES	MeSH
Tetradecanoic acid methyl ester	MeSH
Tetradecanoic acid methyl ester sodium salt	MeSH

Molecular Formula

C₁₅H₃₀O₂

Average Mass

242.3975

Monoisotopic Mass

242.224580204

IUPAC Name

methyl tetradecanoate

Traditional Name

methyl myristate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3

InChI Key

ZAZKJZBWRNNLDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010467 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.00026 g/L	ALOGPS
logP	6.38	ALOGPS
logP	5.51	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	72.65 m³·mol⁻¹	ChemAxon
Polarizability	32.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-9400000000-95707d1182507d9b4e91	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-9100000000-573216c9953d23ac1952	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-0090000000-28e5af8831e76511ab3d	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-9000000000-50be8bc91afbbafe8222	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-9000000000-5a629735a82f6a4f1e6e	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-9400000000-95707d1182507d9b4e91	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-9400000000-c44cc311aa043e945cbb	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-5910000000-42d2f396d093669008c5	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0190000000-b14a958e415f5278ac6b	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0296-6950000000-011437c7ff9baa5dd023	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-e42404215091a937d3bb	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-f784926a5a2fd44e3c87	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-1090000000-ac6d44b11fdabd2176e7	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9320000000-166deb2cd0201187b838	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-0090000000-031c438a1a20401b2ca4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-1090000000-5cb83219d6ab9c24fecc	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0adl-9320000000-1430a094d9a858f90e84	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-8590000000-2542399383db39a4c604	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-9100000000-7650dcf3c42628720e39	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-20067eae5c7028cf15e5	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Food Additive	Not Available	U.S. Food and Drug Administration	FDA

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	20809147
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	24421258

External Links

HMDB ID

HMDB0030469

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002338

KNApSAcK ID

C00051572

Chemspider ID

29024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31284

PDB ID

Not Available

ChEBI ID

89199

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Methyl tetradecanoate (MMDBc0047730)

MOL for #<Metabolite:0x00007f53940f3f18>

3D MOL for #<Metabolite:0x00007f53940f3f18>

3D SDF for #<Metabolite:0x00007f53940f3f18>

3D-SDF for #<Metabolite:0x00007f53940f3f18>

PDB for #<Metabolite:0x00007f53940f3f18>

3D PDB for #<Metabolite:0x00007f53940f3f18>

SMILES for #<Metabolite:0x00007f53940f3f18>

INCHI for #<Metabolite:0x00007f53940f3f18>

Structure for #<Metabolite:0x00007f53940f3f18>

3D Structure for #<Metabolite:0x00007f53940f3f18>