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Showing metabocard for 1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol (HMDB0244011)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:12:51 UTC
Update Date2021-09-26 22:51:27 UTC
HMDB IDHMDB0244011
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol
Description1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review very few articles have been published on 1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-tetradecanoyl-2-(9z,12z-octadecadienoyl)-3-(11z-eicosenoyl)-sn-glycerol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244011 (1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol)


  Mrv1652309102123132D          

 61 60  0  0  0  0            999 V2000
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M  END
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3D MOL for HMDB0244011 (1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol)

HMDB0244011
     RDKit          3D
1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol
161160  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0244011 (1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol)


  Mrv1652309102123132D          

 61 60  0  0  0  0            999 V2000
    6.1570   13.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812   13.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   14.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6930   14.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5172   14.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9610   15.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7851   15.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2289   16.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0531   16.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4969   16.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3211   16.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5891   17.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9695   16.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9375   12.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244011

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h17,20,24-26,28,52H,4-16,18-19,21-23,27,29-51H2,1-3H3

> <INCHI_KEY>
DQXQIWIQYYEGLG-UHFFFAOYSA-N

> <FORMULA>
C55H100O6

> <MOLECULAR_WEIGHT>
857.399

> <EXACT_MASS>
856.75199094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
115.18335747082824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(octadeca-9,12-dienoyloxy)-3-(tetradecanoyloxy)propyl icos-11-enoate

> <ALOGPS_LOGP>
10.77

> <JCHEM_LOGP>
19.616657374333336

> <ALOGPS_LOGS>
-8.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
263.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(octadeca-9,12-dienoyloxy)-3-(tetradecanoyloxy)propyl icos-11-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244011 (1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol)

HMDB0244011
     RDKit          3D
1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol
161160  0  0  0  0  0  0  0  0999 V2000
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   -8.9254    7.2570   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 79  1  0
 11 80  1  0
 12 81  1  0
 12 82  1  0
 13 83  1  0
 13 84  1  0
 14 85  1  0
 14 86  1  0
 15 87  1  0
 15 88  1  0
 16 89  1  0
 16 90  1  0
 17 91  1  0
 17 92  1  0
 21 93  1  0
 22 94  1  0
 22 95  1  0
 26 96  1  0
 26 97  1  0
 27 98  1  0
 27 99  1  0
 28100  1  0
 28101  1  0
 29102  1  0
 29103  1  0
 30104  1  0
 30105  1  0
 31106  1  0
 31107  1  0
 32108  1  0
 32109  1  0
 33110  1  0
 33111  1  0
 34112  1  0
 34113  1  0
 35114  1  0
 36115  1  0
 37116  1  0
 37117  1  0
 38118  1  0
 38119  1  0
 39120  1  0
 39121  1  0
 40122  1  0
 40123  1  0
 41124  1  0
 41125  1  0
 42126  1  0
 42127  1  0
 43128  1  0
 43129  1  0
 44130  1  0
 44131  1  0
 44132  1  0
 45133  1  0
 45134  1  0
 49135  1  0
 49136  1  0
 50137  1  0
 50138  1  0
 51139  1  0
 51140  1  0
 52141  1  0
 52142  1  0
 53143  1  0
 53144  1  0
 54145  1  0
 54146  1  0
 55147  1  0
 55148  1  0
 56149  1  0
 56150  1  0
 57151  1  0
 57152  1  0
 58153  1  0
 58154  1  0
 59155  1  0
 59156  1  0
 60157  1  0
 60158  1  0
 61159  1  0
 61160  1  0
 61161  1  0
M  END
Download

PDB for HMDB0244011 (1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      11.493  25.444   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.032  25.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860  26.674   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.398  26.605   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.227  27.903   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.765  27.835   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.594  29.133   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.132  29.065   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.961  30.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.499  30.295   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.328  31.593   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.866  31.525   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.694  32.823   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.233  32.755   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      27.943  31.388   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      28.061  34.053   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      29.600  33.985   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.428  35.283   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.967  35.214   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      32.677  33.848   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      34.215  33.780   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      35.044  35.078   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      34.925  32.413   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.464  32.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.174  30.978   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.712  30.910   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.422  29.543   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.961  29.475   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.671  28.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      43.210  28.040   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      43.920  26.674   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      45.458  26.605   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.168  25.239   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      47.707  25.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      48.417  23.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      49.955  23.736   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      50.665  22.369   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      52.204  22.301   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      52.914  20.934   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      54.452  20.866   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      55.162  19.499   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      29.718  36.649   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      28.180  36.718   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      27.351  35.419   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      27.470  38.084   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.931  38.152   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.221  39.519   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.683  39.587   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.973  40.954   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.434  41.022   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.724  42.389   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.186  42.457   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.475  43.824   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.937  43.892   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.109  42.594   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.570  42.662   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.742  41.364   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.203  41.432   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.375  40.134   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.836  40.202   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.008  38.904   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   18   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END
Download

3D PDB for HMDB0244011 (1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol)

COMPND    HMDB0244011
HETATM    1  C1  UNL     1      -8.389   8.625  -1.926  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.925   7.257  -1.458  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.230   6.876  -0.192  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.590   5.609   0.457  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.360   4.348  -0.309  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.938   4.207  -0.710  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.171   3.204  -0.274  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.778   3.187  -0.737  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.282   2.055  -1.483  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.848   0.933  -1.861  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.992  -0.025  -2.646  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.536  -0.359  -3.987  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.810  -1.126  -4.013  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.608  -2.524  -3.395  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.584  -3.277  -4.183  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.362  -4.656  -3.605  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.344  -5.411  -4.432  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.021  -4.778  -4.506  1.00  0.00           C  
HETATM   19  O1  UNL     1      -1.253  -5.048  -5.521  1.00  0.00           O  
HETATM   20  O2  UNL     1      -1.506  -3.932  -3.613  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.275  -3.307  -3.611  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.465  -1.777  -3.566  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.795  -1.169  -3.703  1.00  0.00           O  
HETATM   24  C21 UNL     1       0.973   0.184  -3.588  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.028   0.985  -3.327  1.00  0.00           O  
HETATM   26  C22 UNL     1       2.324   0.801  -3.770  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.514   2.085  -3.042  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.403   1.841  -1.564  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.634   3.020  -0.685  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.702   4.165  -0.920  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.044   5.304   0.051  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.979   4.812   1.451  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.147   5.914   2.499  1.00  0.00           C  
HETATM   34  C30 UNL     1       2.035   5.348   3.872  1.00  0.00           C  
HETATM   35  C31 UNL     1       3.128   4.536   4.390  1.00  0.00           C  
HETATM   36  C32 UNL     1       4.300   4.347   3.896  1.00  0.00           C  
HETATM   37  C33 UNL     1       5.376   3.522   4.430  1.00  0.00           C  
HETATM   38  C34 UNL     1       5.915   2.385   3.678  1.00  0.00           C  
HETATM   39  C35 UNL     1       4.881   1.342   3.366  1.00  0.00           C  
HETATM   40  C36 UNL     1       5.484   0.114   2.777  1.00  0.00           C  
HETATM   41  C37 UNL     1       6.303   0.214   1.567  1.00  0.00           C  
HETATM   42  C38 UNL     1       5.619   0.773   0.357  1.00  0.00           C  
HETATM   43  C39 UNL     1       6.582   0.779  -0.829  1.00  0.00           C  
HETATM   44  C40 UNL     1       5.934   1.323  -2.063  1.00  0.00           C  
HETATM   45  C41 UNL     1       0.469  -3.629  -2.276  1.00  0.00           C  
HETATM   46  O5  UNL     1      -0.339  -3.213  -1.227  1.00  0.00           O  
HETATM   47  C42 UNL     1       0.049  -3.289   0.143  1.00  0.00           C  
HETATM   48  O6  UNL     1       1.179  -3.749   0.319  1.00  0.00           O  
HETATM   49  C43 UNL     1      -0.890  -2.841   1.139  1.00  0.00           C  
HETATM   50  C44 UNL     1      -0.637  -1.947   2.241  1.00  0.00           C  
HETATM   51  C45 UNL     1       0.248  -2.174   3.381  1.00  0.00           C  
HETATM   52  C46 UNL     1       1.702  -2.342   3.199  1.00  0.00           C  
HETATM   53  C47 UNL     1       2.386  -2.449   4.556  1.00  0.00           C  
HETATM   54  C48 UNL     1       2.002  -3.542   5.441  1.00  0.00           C  
HETATM   55  C49 UNL     1       2.329  -4.934   5.189  1.00  0.00           C  
HETATM   56  C50 UNL     1       1.894  -5.615   3.959  1.00  0.00           C  
HETATM   57  C51 UNL     1       2.351  -7.107   4.040  1.00  0.00           C  
HETATM   58  C52 UNL     1       2.000  -7.802   2.782  1.00  0.00           C  
HETATM   59  C53 UNL     1       2.624  -7.338   1.524  1.00  0.00           C  
HETATM   60  C54 UNL     1       4.097  -7.475   1.361  1.00  0.00           C  
HETATM   61  C55 UNL     1       4.946  -6.740   2.330  1.00  0.00           C  
HETATM   62  H1  UNL     1      -8.941   9.462  -1.464  1.00  0.00           H  
HETATM   63  H2  UNL     1      -8.422   8.729  -3.015  1.00  0.00           H  
HETATM   64  H3  UNL     1      -7.326   8.729  -1.576  1.00  0.00           H  
HETATM   65  H4  UNL     1     -10.019   7.417  -1.283  1.00  0.00           H  
HETATM   66  H5  UNL     1      -8.797   6.590  -2.301  1.00  0.00           H  
HETATM   67  H6  UNL     1      -8.418   7.698   0.559  1.00  0.00           H  
HETATM   68  H7  UNL     1      -7.104   6.903  -0.317  1.00  0.00           H  
HETATM   69  H8  UNL     1      -8.030   5.572   1.440  1.00  0.00           H  
HETATM   70  H9  UNL     1      -9.710   5.639   0.661  1.00  0.00           H  
HETATM   71  H10 UNL     1      -9.059   4.336  -1.163  1.00  0.00           H  
HETATM   72  H11 UNL     1      -8.605   3.479   0.323  1.00  0.00           H  
HETATM   73  H12 UNL     1      -6.542   4.952  -1.370  1.00  0.00           H  
HETATM   74  H13 UNL     1      -6.516   2.435   0.381  1.00  0.00           H  
HETATM   75  H14 UNL     1      -4.540   4.127  -1.333  1.00  0.00           H  
HETATM   76  H15 UNL     1      -4.146   3.347   0.199  1.00  0.00           H  
HETATM   77  H16 UNL     1      -3.194   2.120  -1.805  1.00  0.00           H  
HETATM   78  H17 UNL     1      -5.844   0.702  -1.637  1.00  0.00           H  
HETATM   79  H18 UNL     1      -2.948   0.371  -2.759  1.00  0.00           H  
HETATM   80  H19 UNL     1      -3.848  -0.980  -2.078  1.00  0.00           H  
HETATM   81  H20 UNL     1      -4.759   0.608  -4.548  1.00  0.00           H  
HETATM   82  H21 UNL     1      -3.771  -0.850  -4.651  1.00  0.00           H  
HETATM   83  H22 UNL     1      -6.129  -1.239  -5.050  1.00  0.00           H  
HETATM   84  H23 UNL     1      -6.556  -0.635  -3.365  1.00  0.00           H  
HETATM   85  H24 UNL     1      -6.539  -3.095  -3.357  1.00  0.00           H  
HETATM   86  H25 UNL     1      -5.252  -2.373  -2.384  1.00  0.00           H  
HETATM   87  H26 UNL     1      -3.600  -2.794  -4.231  1.00  0.00           H  
HETATM   88  H27 UNL     1      -4.975  -3.340  -5.229  1.00  0.00           H  
HETATM   89  H28 UNL     1      -5.316  -5.210  -3.693  1.00  0.00           H  
HETATM   90  H29 UNL     1      -4.092  -4.652  -2.547  1.00  0.00           H  
HETATM   91  H30 UNL     1      -3.767  -5.608  -5.448  1.00  0.00           H  
HETATM   92  H31 UNL     1      -3.199  -6.408  -3.980  1.00  0.00           H  
HETATM   93  H32 UNL     1       0.344  -3.546  -4.450  1.00  0.00           H  
HETATM   94  H33 UNL     1      -0.791  -1.508  -2.515  1.00  0.00           H  
HETATM   95  H34 UNL     1      -1.219  -1.416  -4.249  1.00  0.00           H  
HETATM   96  H35 UNL     1       2.476   1.026  -4.870  1.00  0.00           H  
HETATM   97  H36 UNL     1       3.126   0.072  -3.543  1.00  0.00           H  
HETATM   98  H37 UNL     1       1.734   2.815  -3.389  1.00  0.00           H  
HETATM   99  H38 UNL     1       3.483   2.527  -3.302  1.00  0.00           H  
HETATM  100  H39 UNL     1       1.362   1.475  -1.384  1.00  0.00           H  
HETATM  101  H40 UNL     1       3.070   0.992  -1.299  1.00  0.00           H  
HETATM  102  H41 UNL     1       3.709   3.335  -0.740  1.00  0.00           H  
HETATM  103  H42 UNL     1       2.416   2.661   0.358  1.00  0.00           H  
HETATM  104  H43 UNL     1       1.813   4.605  -1.936  1.00  0.00           H  
HETATM  105  H44 UNL     1       0.668   3.832  -0.734  1.00  0.00           H  
HETATM  106  H45 UNL     1       1.366   6.129  -0.159  1.00  0.00           H  
HETATM  107  H46 UNL     1       3.089   5.602  -0.209  1.00  0.00           H  
HETATM  108  H47 UNL     1       1.026   4.286   1.686  1.00  0.00           H  
HETATM  109  H48 UNL     1       2.804   4.096   1.648  1.00  0.00           H  
HETATM  110  H49 UNL     1       3.109   6.465   2.348  1.00  0.00           H  
HETATM  111  H50 UNL     1       1.323   6.630   2.340  1.00  0.00           H  
HETATM  112  H51 UNL     1       1.107   4.733   3.925  1.00  0.00           H  
HETATM  113  H52 UNL     1       1.859   6.185   4.628  1.00  0.00           H  
HETATM  114  H53 UNL     1       2.896   4.019   5.355  1.00  0.00           H  
HETATM  115  H54 UNL     1       4.516   4.906   2.950  1.00  0.00           H  
HETATM  116  H55 UNL     1       6.291   4.208   4.664  1.00  0.00           H  
HETATM  117  H56 UNL     1       5.123   3.214   5.517  1.00  0.00           H  
HETATM  118  H57 UNL     1       6.382   2.784   2.723  1.00  0.00           H  
HETATM  119  H58 UNL     1       6.764   1.865   4.198  1.00  0.00           H  
HETATM  120  H59 UNL     1       4.442   1.041   4.358  1.00  0.00           H  
HETATM  121  H60 UNL     1       4.037   1.714   2.747  1.00  0.00           H  
HETATM  122  H61 UNL     1       4.589  -0.560   2.522  1.00  0.00           H  
HETATM  123  H62 UNL     1       5.986  -0.482   3.600  1.00  0.00           H  
HETATM  124  H63 UNL     1       7.303   0.694   1.720  1.00  0.00           H  
HETATM  125  H64 UNL     1       6.569  -0.866   1.278  1.00  0.00           H  
HETATM  126  H65 UNL     1       5.378   1.842   0.569  1.00  0.00           H  
HETATM  127  H66 UNL     1       4.710   0.221   0.136  1.00  0.00           H  
HETATM  128  H67 UNL     1       7.459   1.422  -0.561  1.00  0.00           H  
HETATM  129  H68 UNL     1       6.901  -0.285  -0.999  1.00  0.00           H  
HETATM  130  H69 UNL     1       6.697   1.411  -2.879  1.00  0.00           H  
HETATM  131  H70 UNL     1       5.455   2.291  -1.882  1.00  0.00           H  
HETATM  132  H71 UNL     1       5.153   0.624  -2.411  1.00  0.00           H  
HETATM  133  H72 UNL     1       1.442  -3.106  -2.255  1.00  0.00           H  
HETATM  134  H73 UNL     1       0.658  -4.717  -2.251  1.00  0.00           H  
HETATM  135  H74 UNL     1      -1.320  -3.812   1.616  1.00  0.00           H  
HETATM  136  H75 UNL     1      -1.874  -2.488   0.591  1.00  0.00           H  
HETATM  137  H76 UNL     1      -1.697  -1.799   2.744  1.00  0.00           H  
HETATM  138  H77 UNL     1      -0.515  -0.854   1.865  1.00  0.00           H  
HETATM  139  H78 UNL     1      -0.171  -3.035   4.025  1.00  0.00           H  
HETATM  140  H79 UNL     1       0.138  -1.316   4.153  1.00  0.00           H  
HETATM  141  H80 UNL     1       1.987  -3.144   2.574  1.00  0.00           H  
HETATM  142  H81 UNL     1       2.156  -1.394   2.739  1.00  0.00           H  
HETATM  143  H82 UNL     1       2.259  -1.443   5.011  1.00  0.00           H  
HETATM  144  H83 UNL     1       3.481  -2.565   4.301  1.00  0.00           H  
HETATM  145  H84 UNL     1       2.452  -3.300   6.484  1.00  0.00           H  
HETATM  146  H85 UNL     1       0.872  -3.461   5.697  1.00  0.00           H  
HETATM  147  H86 UNL     1       3.470  -5.075   5.245  1.00  0.00           H  
HETATM  148  H87 UNL     1       1.994  -5.584   6.079  1.00  0.00           H  
HETATM  149  H88 UNL     1       0.771  -5.715   3.923  1.00  0.00           H  
HETATM  150  H89 UNL     1       2.333  -5.225   3.052  1.00  0.00           H  
HETATM  151  H90 UNL     1       1.699  -7.528   4.862  1.00  0.00           H  
HETATM  152  H91 UNL     1       3.404  -7.135   4.321  1.00  0.00           H  
HETATM  153  H92 UNL     1       0.890  -7.891   2.638  1.00  0.00           H  
HETATM  154  H93 UNL     1       2.322  -8.886   2.913  1.00  0.00           H  
HETATM  155  H94 UNL     1       2.338  -6.272   1.333  1.00  0.00           H  
HETATM  156  H95 UNL     1       2.163  -7.899   0.646  1.00  0.00           H  
HETATM  157  H96 UNL     1       4.402  -7.123   0.330  1.00  0.00           H  
HETATM  158  H97 UNL     1       4.384  -8.585   1.349  1.00  0.00           H  
HETATM  159  H98 UNL     1       5.922  -6.425   1.792  1.00  0.00           H  
HETATM  160  H99 UNL     1       5.327  -7.449   3.107  1.00  0.00           H  
HETATM  161  HA0 UNL     1       4.508  -5.816   2.716  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7    7   73
CONECT    7    8   74
CONECT    8    9   75   76
CONECT    9   10   10   77
CONECT   10   11   78
CONECT   11   12   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   89   90
CONECT   17   18   91   92
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   45   93
CONECT   22   23   94   95
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   96   97
CONECT   27   28   98   99
CONECT   28   29  100  101
CONECT   29   30  102  103
CONECT   30   31  104  105
CONECT   31   32  106  107
CONECT   32   33  108  109
CONECT   33   34  110  111
CONECT   34   35  112  113
CONECT   35   36   36  114
CONECT   36   37  115
CONECT   37   38  116  117
CONECT   38   39  118  119
CONECT   39   40  120  121
CONECT   40   41  122  123
CONECT   41   42  124  125
CONECT   42   43  126  127
CONECT   43   44  128  129
CONECT   44  130  131  132
CONECT   45   46  133  134
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50  135  136
CONECT   50   51  137  138
CONECT   51   52  139  140
CONECT   52   53  141  142
CONECT   53   54  143  144
CONECT   54   55  145  146
CONECT   55   56  147  148
CONECT   56   57  149  150
CONECT   57   58  151  152
CONECT   58   59  153  154
CONECT   59   60  155  156
CONECT   60   61  157  158
CONECT   61  159  160  161
END
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SMILES for HMDB0244011 (1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol)

CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
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INCHI for HMDB0244011 (1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol)

InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h17,20,24-26,28,52H,4-16,18-19,21-23,27,29-51H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC55H100O6
Average Molecular Weight857.399
Monoisotopic Molecular Weight856.75199094
IUPAC Name2-(octadeca-9,12-dienoyloxy)-3-(tetradecanoyloxy)propyl icos-11-enoate
Traditional Name2-(octadeca-9,12-dienoyloxy)-3-(tetradecanoyloxy)propyl icos-11-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
InChI Identifier
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h17,20,24-26,28,52H,4-16,18-19,21-23,27,29-51H2,1-3H3
InChI KeyDQXQIWIQYYEGLG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10.77ALOGPS
logP19.62ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity263.04 m³·mol⁻¹ChemAxon
Polarizability115.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+310.79930932474
DeepCCS[M-H]-308.40430932474
DeepCCS[M-2H]-341.28730932474
DeepCCS[M+Na]+316.71230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerolCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC5706.9Standard polar33892256
1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerolCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC5904.6Standard non polar33892256
1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerolCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC5935.5Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol 10V, Positive-QTOFsplash10-03di-0000000090-9bbc198db99a137e513f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol 20V, Positive-QTOFsplash10-03di-0000000090-9bbc198db99a137e513f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol 40V, Positive-QTOFsplash10-04k0-0099090090-81fb0ee3357d3f7c9b002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol 10V, Positive-QTOFsplash10-004i-0000000090-dd9c9dd4800d070d76702021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol 20V, Positive-QTOFsplash10-004i-0000000090-dd9c9dd4800d070d76702021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol 40V, Positive-QTOFsplash10-004i-0000000090-dd9c9dd4800d070d76702021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol 10V, Positive-QTOFsplash10-00di-0000000090-b2f5e40735af22577f392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol 20V, Positive-QTOFsplash10-00di-0000000090-b2f5e40735af22577f392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol 40V, Positive-QTOFsplash10-004j-0020094030-ac262d58ec39ad0accf72021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76465583
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]