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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:48 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031073

Secondary Accession Numbers

HMDB31073

Metabolite Identification

Common Name

12-Methyl-13-tridecanolide

Description

12-Methyl-13-tridecanolide, also known as palmitic acid, iso octyl ester or 6-methylheptyl palmitate, belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 12-Methyl-13-tridecanolide.

Structure

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

HMDB0031073
     RDKit          3D
12-Methyl-13-tridecanolide
 42 42  0  0  0  0  0  0  0  0999 V2000
    4.0822   -1.3663    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.7737   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.7058    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    1.4372   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    2.1091    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    2.8453    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    2.0810   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711    1.7204   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429    0.3492   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -0.6017    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -2.0217    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080   -2.5547    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.4005   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -3.0836   -1.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -1.5449   -0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   -1.4819    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -1.1696   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -0.8480    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -2.4705    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -0.8863   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    1.1320   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.7398    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    2.2095   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.7080   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    2.8856    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.3989    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    3.1467    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    3.8185   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    1.1625   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    2.7471   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    1.7562    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    2.4613   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -0.0388   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    0.3865   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   -0.4832    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -0.2465    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -2.6966    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095   -2.0664   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.0458    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -3.6436    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -0.9019    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -2.4742    0.7162 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  2  0
 13 15  1  0
 15 16  1  0
 16  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 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
 16 41  1  0
 16 42  1  0
M  END


  Mrv0541 05061305422D          

 16 16  0  0  0  0            999 V2000
   -0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031073

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCCCCCCCCC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3

> <INCHI_KEY>
NFNWPPOMMYDNFQ-UHFFFAOYSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.31503513214281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-methyl-1-oxacyclotetradecan-2-one

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.5156421170000005

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033315240715724

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
66.1887

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-methyl-1-oxacyclotetradecan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031073
     RDKit          3D
12-Methyl-13-tridecanolide
 42 42  0  0  0  0  0  0  0  0999 V2000
    4.0822   -1.3663    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.7737   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.7058    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    1.4372   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    2.1091    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    2.8453    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    2.0810   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711    1.7204   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429    0.3492   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -0.6017    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -2.0217    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080   -2.5547    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.4005   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -3.0836   -1.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -1.5449   -0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   -1.4819    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -1.1696   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -0.8480    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -2.4705    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -0.8863   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    1.1320   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.7398    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    2.2095   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.7080   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    2.8856    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.3989    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    3.1467    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    3.8185   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    1.1625   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    2.7471   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    1.7562    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    2.4613   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -0.0388   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    0.3865   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   -0.4832    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -0.2465    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -2.6966    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095   -2.0664   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.0458    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -3.6436    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -0.9019    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -2.4742    0.7162 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  2  0
 13 15  1  0
 15 16  1  0
 16  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 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
 16 41  1  0
 16 42  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      -0.667   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.668  -3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.668  -1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.334  -4.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.002  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001  -3.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.002   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.001  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.668   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.667  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.668   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.001   1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.334   3.465   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.334   5.005   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.001   2.695   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   13                                                       
CONECT   11    9   14                                                       
CONECT   12   13   16                                                       
CONECT   13    1   10   12                                                  
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   12   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0031073
HETATM    1  C1  UNL     1       4.082  -1.366   0.311  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.808  -0.774  -0.237  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.798   0.706   0.153  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.651   1.437  -0.535  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.846   2.109   0.521  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.353   2.845   0.019  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.248   2.081  -0.872  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.571   1.720  -0.186  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.043   0.349  -0.621  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.887  -0.602   0.535  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.694  -2.022   0.104  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.308  -2.555   0.478  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.437  -2.401  -0.713  1.00  0.00           C  
HETATM   14  O1  UNL     1      -0.745  -3.084  -1.721  1.00  0.00           O  
HETATM   15  O2  UNL     1       0.617  -1.545  -0.635  1.00  0.00           O  
HETATM   16  C14 UNL     1       1.594  -1.482   0.361  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.920  -1.170  -0.414  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.288  -0.848   1.273  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.944  -2.471   0.469  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.789  -0.886  -1.335  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.770   1.132  -0.144  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.704   0.740   1.257  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.067   2.209  -1.244  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.122   0.708  -1.140  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.517   2.886   0.997  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.618   1.399   1.345  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.950   3.147   0.930  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.006   3.819  -0.412  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.860   1.163  -1.297  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.517   2.747  -1.744  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.383   1.756   0.907  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.349   2.461  -0.443  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.439  -0.039  -1.463  1.00  0.00           H  
HETATM   34  H18 UNL     1      -4.102   0.386  -0.956  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.793  -0.483   1.174  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.017  -0.247   1.139  1.00  0.00           H  
HETATM   37  H21 UNL     1      -3.489  -2.697   0.525  1.00  0.00           H  
HETATM   38  H22 UNL     1      -2.810  -2.066  -1.012  1.00  0.00           H  
HETATM   39  H23 UNL     1      -0.910  -2.046   1.373  1.00  0.00           H  
HETATM   40  H24 UNL     1      -1.449  -3.644   0.714  1.00  0.00           H  
HETATM   41  H25 UNL     1       1.294  -0.902   1.249  1.00  0.00           H  
HETATM   42  H26 UNL     1       1.933  -2.474   0.716  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   16   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   41   42
END

HMDB0031073
     RDKit          3D
12-Methyl-13-tridecanolide
 42 42  0  0  0  0  0  0  0  0999 V2000
    4.0822   -1.3663    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.7737   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.7058    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    1.4372   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    2.1091    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    2.8453    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    2.0810   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711    1.7204   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429    0.3492   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -0.6017    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -2.0217    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080   -2.5547    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.4005   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -3.0836   -1.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -1.5449   -0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   -1.4819    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -1.1696   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -0.8480    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -2.4705    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -0.8863   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    1.1320   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.7398    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    2.2095   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.7080   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    2.8856    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.3989    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    3.1467    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    3.8185   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    1.1625   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    2.7471   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    1.7562    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    2.4613   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -0.0388   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    0.3865   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   -0.4832    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -0.2465    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -2.6966    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095   -2.0664   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.0458    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -3.6436    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -0.9019    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -2.4742    0.7162 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  2  0
 13 15  1  0
 15 16  1  0
 16  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 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
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
13-Methyloxacyclotetradecan-2-one	HMDB
6-Methylheptyl palmitate	HMDB
Hexadecanoic acid isooctyl ester	HMDB
Isooctyl palmitate	HMDB
Palmitic acid, iso octyl ester	HMDB
Palmitic acid, isooctyl ester	HMDB
Palmitic acid, isooctyl ester (8ci)	HMDB
12-Methyl-13-tridecanolide	MeSH

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Weight

226.355

Monoisotopic Molecular Weight

226.193280076

IUPAC Name

13-methyl-1-oxacyclotetradecan-2-one

Traditional Name

13-methyl-1-oxacyclotetradecan-2-one

CAS Registry Number

57092-32-7

SMILES

CC1CCCCCCCCCCC(=O)OC1

InChI Identifier

InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3

InChI Key

NFNWPPOMMYDNFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031073)

Cellular substructure

Membrane (HMDB: HMDB0031073)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031073)

Source

Endogenous

Endogenous (HMDB: HMDB0031073)

Plant

Plant (HMDB: HMDB0031073)

Exogenous

Food

Food (HMDB: HMDB0031073)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.54 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	5.11	ALOGPS
logP	4.52	ChemAxon
logS	-5	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	0	ChemAxon
Refractivity	66.19 m³·mol⁻¹	ChemAxon
Polarizability	27.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.606	31661259
DarkChem	[M-H]-	152.63	31661259
DeepCCS	[M+H]+	160.241	30932474
DeepCCS	[M-H]-	156.222	30932474
DeepCCS	[M-2H]-	194.059	30932474
DeepCCS	[M+Na]+	169.722	30932474
AllCCS	[M+H]+	154.4	32859911
AllCCS	[M+H-H2O]+	150.2	32859911
AllCCS	[M+NH4]+	158.3	32859911
AllCCS	[M+Na]+	159.4	32859911
AllCCS	[M-H]-	163.8	32859911
AllCCS	[M+Na-2H]-	164.6	32859911
AllCCS	[M+HCOO]-	165.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12-Methyl-13-tridecanolide	CC1CCCCCCCCCCC(=O)OC1	2108.0	Standard polar	33892256
12-Methyl-13-tridecanolide	CC1CCCCCCCCCCC(=O)OC1	1692.7	Standard non polar	33892256
12-Methyl-13-tridecanolide	CC1CCCCCCCCCCC(=O)OC1	1725.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Methyl-13-tridecanolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0090000000-3e613a4e3ee483f835c9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Methyl-13-tridecanolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyl-13-tridecanolide 10V, Positive-QTOF	splash10-004i-0490000000-93461da5c527af4eb174	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyl-13-tridecanolide 20V, Positive-QTOF	splash10-0059-5920000000-aa8ad53f9e81bf9634b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyl-13-tridecanolide 40V, Positive-QTOF	splash10-066u-9600000000-b1ba001f63012f51ee62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyl-13-tridecanolide 10V, Negative-QTOF	splash10-004i-0190000000-111b06f049da8545f2be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyl-13-tridecanolide 20V, Negative-QTOF	splash10-0059-6930000000-e38885c70f8be6bb87df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyl-13-tridecanolide 40V, Negative-QTOF	splash10-0a4l-9600000000-62afa8d730a813003524	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyl-13-tridecanolide 10V, Positive-QTOF	splash10-004i-0090000000-4933a6912d9c3133e602	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyl-13-tridecanolide 20V, Positive-QTOF	splash10-056r-0090000000-afde2fb82dd33ba4fc3b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyl-13-tridecanolide 40V, Positive-QTOF	splash10-004i-0090000000-359ab1bf5b2bb3ca8cdc	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyl-13-tridecanolide 10V, Negative-QTOF	splash10-004i-0090000000-7e001ca2a7ed11da2929	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyl-13-tridecanolide 20V, Negative-QTOF	splash10-004i-0090000000-7e001ca2a7ed11da2929	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyl-13-tridecanolide 40V, Negative-QTOF	splash10-00di-0090000000-0b0a15b075125478afc6	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003075

KNApSAcK ID

C00057450

Chemspider ID

465738

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

534607

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824571

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 12-Methyl-13-tridecanolide (HMDB0031073)

MOL for HMDB0031073 (12-Methyl-13-tridecanolide)

3D MOL for HMDB0031073 (12-Methyl-13-tridecanolide)

3D SDF for HMDB0031073 (12-Methyl-13-tridecanolide)

3D-SDF for HMDB0031073 (12-Methyl-13-tridecanolide)

PDB for HMDB0031073 (12-Methyl-13-tridecanolide)

3D PDB for HMDB0031073 (12-Methyl-13-tridecanolide)

SMILES for HMDB0031073 (12-Methyl-13-tridecanolide)

INCHI for HMDB0031073 (12-Methyl-13-tridecanolide)

Structure for HMDB0031073 (12-Methyl-13-tridecanolide)

3D Structure for HMDB0031073 (12-Methyl-13-tridecanolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra