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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:49:00 UTC

Update Date

2021-09-26 23:16:11 UTC

HMDB ID

HMDB0258947

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol

Description

2-(tetradec-9-enoyloxy)-3-(tetradecanoyloxy)propyl icosa-8,11,14-trienoate 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 2-(tetradec-9-enoyloxy)-3-(tetradecanoyloxy)propyl icosa-8,11,14-trienoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-tetradecanoyl-2-(9z-tetradecenoyl)-3-(8z,11z,14z-eicosatrienoyl)-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-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-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

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


  Mrv1652309112122492D          

 57 56  0  0  0  0            999 V2000
    5.7085  -12.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087  -13.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877  -14.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3090  -14.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7880  -14.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092  -14.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0882  -15.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094  -15.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3885  -15.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2097  -15.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6887  -16.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1061  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2960  -10.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 18 42  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0258947
     RDKit          3D
1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
147146  0  0  0  0  0  0  0  0999 V2000
    5.6930    0.3026   -9.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    1.3195   -8.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233    0.5996   -7.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261   -0.0007   -7.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -0.7428   -6.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -0.5028   -5.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255    0.6239   -5.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092    1.4937   -4.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    2.6970   -4.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    3.5178   -3.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    4.7515   -3.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993    5.5796   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    4.9212   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060    4.7527   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    5.4537   -1.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3601    3.8703    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332    2.7286    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    1.4265    0.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    0.4188    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428    0.8765   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -1.0119    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645   -1.5072    1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0104   -3.5773    2.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112122492D          

 57 56  0  0  0  0            999 V2000
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 29 30  2  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258947

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2/h15-16,18-19,23-24,26-27,48H,4-14,17,20-22,25,28-47H2,1-3H3

> <INCHI_KEY>
GRAMQDDTGXQCSO-UHFFFAOYSA-N

> <FORMULA>
C51H90O6

> <MOLECULAR_WEIGHT>
799.275

> <EXACT_MASS>
798.673740618

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
105.15077877151214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(tetradec-9-enoyloxy)-3-(tetradecanoyloxy)propyl icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
10.58

> <JCHEM_LOGP>
17.47646105766667

> <ALOGPS_LOGS>
-8.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985382542

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
245.75670000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(tetradec-9-enoyloxy)-3-(tetradecanoyloxy)propyl icosa-8,11,14-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258947
     RDKit          3D
1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
147146  0  0  0  0  0  0  0  0999 V2000
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    4.0261   -0.0007   -7.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8758    2.6970   -4.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    3.5178   -3.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.656 -24.086   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550 -25.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.083 -25.192   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.977 -26.446   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.510 -26.299   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.404 -27.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.937 -27.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.831 -28.659   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.364 -28.511   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.258 -29.765   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.791 -29.618   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.686 -30.871   0.000  0.00  0.00           C+0
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HETATM   15  O   UNK     0      25.474 -33.379   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      27.646 -31.830   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.540 -33.084   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.073 -32.936   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.967 -34.190   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      32.500 -34.043   0.000  0.00  0.00           O+0
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HETATM   22  O   UNK     0      32.755 -36.698   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      34.927 -35.149   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.821 -36.403   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.354 -36.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.248 -37.509   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.781 -37.362   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.675 -38.615   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      42.208 -38.468   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      43.103 -39.722   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      44.636 -39.574   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      45.530 -40.828   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      44.891 -42.229   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      45.785 -43.483   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      47.318 -43.336   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.212 -44.589   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      49.745 -44.442   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      50.639 -45.696   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      52.172 -45.548   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.067 -46.802   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      54.599 -46.654   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      30.711 -31.535   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      32.244 -31.388   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      33.139 -32.641   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      32.883 -29.986   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      34.416 -29.839   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      35.055 -28.438   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.588 -28.290   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.226 -26.889   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      38.759 -26.741   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      39.398 -25.340   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      40.931 -25.192   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      41.570 -23.791   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      43.103 -23.644   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      43.741 -22.242   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      42.847 -20.988   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      43.486 -19.587   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                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

COMPND    HMDB0258947
HETATM    1  C1  UNL     1       5.693   0.303  -9.783  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.740   1.320  -8.629  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.423   0.600  -7.320  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.026  -0.001  -7.394  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.667  -0.743  -6.188  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.686  -0.503  -5.382  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.725   0.624  -5.568  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.809   1.494  -4.334  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.876   2.697  -4.404  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.046   3.518  -3.146  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.141   4.751  -3.218  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.399   5.580  -1.960  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.040   4.921  -0.683  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.406   4.753  -0.426  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.192   5.454  -1.140  1.00  0.00           O  
HETATM   16  O2  UNL     1      -1.983   3.936   0.502  1.00  0.00           O  
HETATM   17  C15 UNL     1      -3.360   3.870   0.775  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.133   2.729   0.319  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.812   1.427   0.748  1.00  0.00           O  
HETATM   20  C17 UNL     1      -4.666   0.419   0.302  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.643   0.876  -0.433  1.00  0.00           O  
HETATM   22  C18 UNL     1      -4.619  -1.012   0.536  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.265  -1.507   1.810  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.255  -3.007   1.752  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.971  -3.690   1.644  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.010  -3.577   2.838  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.763  -4.286   2.333  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.679  -4.491   3.266  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.538  -3.953   3.187  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.645  -4.150   4.088  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.136  -2.949   4.852  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.323  -2.457   4.689  1.00  0.00           C  
HETATM   33  C29 UNL     1       4.078  -1.385   5.238  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.744  -0.525   6.324  1.00  0.00           C  
HETATM   35  C31 UNL     1       2.732  -0.454   7.118  1.00  0.00           C  
HETATM   36  C32 UNL     1       2.560   0.540   8.216  1.00  0.00           C  
HETATM   37  C33 UNL     1       3.587   1.585   8.357  1.00  0.00           C  
HETATM   38  C34 UNL     1       3.699   2.606   7.273  1.00  0.00           C  
HETATM   39  C35 UNL     1       2.387   3.384   7.116  1.00  0.00           C  
HETATM   40  C36 UNL     1       2.595   4.378   6.008  1.00  0.00           C  
HETATM   41  C37 UNL     1      -3.670   4.328   2.188  1.00  0.00           C  
HETATM   42  O5  UNL     1      -3.124   3.583   3.213  1.00  0.00           O  
HETATM   43  C38 UNL     1      -1.791   3.343   3.462  1.00  0.00           C  
HETATM   44  O6  UNL     1      -0.912   3.826   2.725  1.00  0.00           O  
HETATM   45  C39 UNL     1      -1.323   2.504   4.600  1.00  0.00           C  
HETATM   46  C40 UNL     1       0.057   1.875   4.272  1.00  0.00           C  
HETATM   47  C41 UNL     1      -0.217   1.027   3.061  1.00  0.00           C  
HETATM   48  C42 UNL     1       0.956   0.249   2.529  1.00  0.00           C  
HETATM   49  C43 UNL     1       0.498  -0.560   1.323  1.00  0.00           C  
HETATM   50  C44 UNL     1       0.032   0.273   0.182  1.00  0.00           C  
HETATM   51  C45 UNL     1      -0.505  -0.586  -0.940  1.00  0.00           C  
HETATM   52  C46 UNL     1       0.487  -1.582  -1.477  1.00  0.00           C  
HETATM   53  C47 UNL     1      -0.145  -2.382  -2.603  1.00  0.00           C  
HETATM   54  C48 UNL     1      -1.389  -3.090  -2.148  1.00  0.00           C  
HETATM   55  C49 UNL     1      -1.949  -3.887  -3.295  1.00  0.00           C  
HETATM   56  C50 UNL     1      -3.234  -4.601  -2.953  1.00  0.00           C  
HETATM   57  C51 UNL     1      -4.292  -3.597  -2.570  1.00  0.00           C  
HETATM   58  H1  UNL     1       4.745   0.324 -10.329  1.00  0.00           H  
HETATM   59  H2  UNL     1       6.523   0.563 -10.474  1.00  0.00           H  
HETATM   60  H3  UNL     1       5.878  -0.701  -9.307  1.00  0.00           H  
HETATM   61  H4  UNL     1       4.940   2.037  -8.804  1.00  0.00           H  
HETATM   62  H5  UNL     1       6.736   1.765  -8.592  1.00  0.00           H  
HETATM   63  H6  UNL     1       6.129  -0.228  -7.110  1.00  0.00           H  
HETATM   64  H7  UNL     1       5.465   1.376  -6.529  1.00  0.00           H  
HETATM   65  H8  UNL     1       3.357   0.811  -7.700  1.00  0.00           H  
HETATM   66  H9  UNL     1       4.008  -0.740  -8.265  1.00  0.00           H  
HETATM   67  H10 UNL     1       4.345  -1.623  -5.952  1.00  0.00           H  
HETATM   68  H11 UNL     1       2.540  -1.163  -4.498  1.00  0.00           H  
HETATM   69  H12 UNL     1       1.854   1.180  -6.500  1.00  0.00           H  
HETATM   70  H13 UNL     1       0.696   0.189  -5.615  1.00  0.00           H  
HETATM   71  H14 UNL     1       2.848   1.808  -4.104  1.00  0.00           H  
HETATM   72  H15 UNL     1       1.470   0.841  -3.471  1.00  0.00           H  
HETATM   73  H16 UNL     1       1.135   3.252  -5.326  1.00  0.00           H  
HETATM   74  H17 UNL     1      -0.149   2.316  -4.419  1.00  0.00           H  
HETATM   75  H18 UNL     1       0.856   2.930  -2.241  1.00  0.00           H  
HETATM   76  H19 UNL     1       2.125   3.848  -3.126  1.00  0.00           H  
HETATM   77  H20 UNL     1       0.412   5.351  -4.098  1.00  0.00           H  
HETATM   78  H21 UNL     1      -0.909   4.497  -3.254  1.00  0.00           H  
HETATM   79  H22 UNL     1       1.476   5.818  -1.963  1.00  0.00           H  
HETATM   80  H23 UNL     1      -0.119   6.575  -2.058  1.00  0.00           H  
HETATM   81  H24 UNL     1       0.392   5.614   0.153  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.612   3.978  -0.520  1.00  0.00           H  
HETATM   83  H26 UNL     1      -3.770   4.754   0.135  1.00  0.00           H  
HETATM   84  H27 UNL     1      -4.129   2.743  -0.825  1.00  0.00           H  
HETATM   85  H28 UNL     1      -5.241   2.886   0.531  1.00  0.00           H  
HETATM   86  H29 UNL     1      -3.562  -1.415   0.439  1.00  0.00           H  
HETATM   87  H30 UNL     1      -5.160  -1.541  -0.290  1.00  0.00           H  
HETATM   88  H31 UNL     1      -6.320  -1.171   1.760  1.00  0.00           H  
HETATM   89  H32 UNL     1      -4.796  -1.091   2.697  1.00  0.00           H  
HETATM   90  H33 UNL     1      -5.903  -3.360   0.883  1.00  0.00           H  
HETATM   91  H34 UNL     1      -5.831  -3.439   2.642  1.00  0.00           H  
HETATM   92  H35 UNL     1      -4.102  -4.821   1.534  1.00  0.00           H  
HETATM   93  H36 UNL     1      -3.395  -3.319   0.767  1.00  0.00           H  
HETATM   94  H37 UNL     1      -3.455  -4.118   3.691  1.00  0.00           H  
HETATM   95  H38 UNL     1      -2.763  -2.522   3.053  1.00  0.00           H  
HETATM   96  H39 UNL     1      -2.117  -5.250   1.847  1.00  0.00           H  
HETATM   97  H40 UNL     1      -1.332  -3.725   1.452  1.00  0.00           H  
HETATM   98  H41 UNL     1      -0.864  -5.152   4.129  1.00  0.00           H  
HETATM   99  H42 UNL     1       0.664  -3.279   2.315  1.00  0.00           H  
HETATM  100  H43 UNL     1       1.456  -4.978   4.837  1.00  0.00           H  
HETATM  101  H44 UNL     1       2.540  -4.548   3.504  1.00  0.00           H  
HETATM  102  H45 UNL     1       1.428  -2.511   5.537  1.00  0.00           H  
HETATM  103  H46 UNL     1       3.908  -3.044   3.880  1.00  0.00           H  
HETATM  104  H47 UNL     1       4.373  -0.648   4.338  1.00  0.00           H  
HETATM  105  H48 UNL     1       5.157  -1.775   5.452  1.00  0.00           H  
HETATM  106  H49 UNL     1       4.556   0.250   6.581  1.00  0.00           H  
HETATM  107  H50 UNL     1       1.911  -1.159   7.048  1.00  0.00           H  
HETATM  108  H51 UNL     1       1.516   0.933   8.161  1.00  0.00           H  
HETATM  109  H52 UNL     1       2.597  -0.068   9.183  1.00  0.00           H  
HETATM  110  H53 UNL     1       4.597   1.080   8.417  1.00  0.00           H  
HETATM  111  H54 UNL     1       3.508   2.136   9.328  1.00  0.00           H  
HETATM  112  H55 UNL     1       4.079   2.330   6.314  1.00  0.00           H  
HETATM  113  H56 UNL     1       4.408   3.396   7.681  1.00  0.00           H  
HETATM  114  H57 UNL     1       2.187   3.922   8.077  1.00  0.00           H  
HETATM  115  H58 UNL     1       1.524   2.722   6.953  1.00  0.00           H  
HETATM  116  H59 UNL     1       1.652   4.801   5.597  1.00  0.00           H  
HETATM  117  H60 UNL     1       3.155   3.952   5.144  1.00  0.00           H  
HETATM  118  H61 UNL     1       3.245   5.210   6.393  1.00  0.00           H  
HETATM  119  H62 UNL     1      -4.764   4.471   2.320  1.00  0.00           H  
HETATM  120  H63 UNL     1      -3.247   5.374   2.253  1.00  0.00           H  
HETATM  121  H64 UNL     1      -2.042   1.741   4.873  1.00  0.00           H  
HETATM  122  H65 UNL     1      -1.182   3.171   5.470  1.00  0.00           H  
HETATM  123  H66 UNL     1       0.803   2.644   4.136  1.00  0.00           H  
HETATM  124  H67 UNL     1       0.236   1.171   5.121  1.00  0.00           H  
HETATM  125  H68 UNL     1      -0.950   0.246   3.415  1.00  0.00           H  
HETATM  126  H69 UNL     1      -0.756   1.604   2.301  1.00  0.00           H  
HETATM  127  H70 UNL     1       1.307  -0.442   3.318  1.00  0.00           H  
HETATM  128  H71 UNL     1       1.747   0.989   2.215  1.00  0.00           H  
HETATM  129  H72 UNL     1      -0.355  -1.194   1.664  1.00  0.00           H  
HETATM  130  H73 UNL     1       1.331  -1.206   1.017  1.00  0.00           H  
HETATM  131  H74 UNL     1       0.928   0.789  -0.229  1.00  0.00           H  
HETATM  132  H75 UNL     1      -0.759   0.997   0.420  1.00  0.00           H  
HETATM  133  H76 UNL     1      -1.426  -1.074  -0.539  1.00  0.00           H  
HETATM  134  H77 UNL     1      -0.870   0.037  -1.793  1.00  0.00           H  
HETATM  135  H78 UNL     1       1.361  -1.059  -1.915  1.00  0.00           H  
HETATM  136  H79 UNL     1       0.788  -2.238  -0.637  1.00  0.00           H  
HETATM  137  H80 UNL     1      -0.399  -1.685  -3.416  1.00  0.00           H  
HETATM  138  H81 UNL     1       0.606  -3.128  -2.910  1.00  0.00           H  
HETATM  139  H82 UNL     1      -1.157  -3.742  -1.295  1.00  0.00           H  
HETATM  140  H83 UNL     1      -2.150  -2.357  -1.771  1.00  0.00           H  
HETATM  141  H84 UNL     1      -2.183  -3.176  -4.137  1.00  0.00           H  
HETATM  142  H85 UNL     1      -1.161  -4.603  -3.608  1.00  0.00           H  
HETATM  143  H86 UNL     1      -3.566  -5.118  -3.903  1.00  0.00           H  
HETATM  144  H87 UNL     1      -3.037  -5.316  -2.141  1.00  0.00           H  
HETATM  145  H88 UNL     1      -3.991  -3.066  -1.673  1.00  0.00           H  
HETATM  146  H89 UNL     1      -4.499  -2.903  -3.424  1.00  0.00           H  
HETATM  147  H90 UNL     1      -5.230  -4.170  -2.329  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6    6   67
CONECT    6    7   68
CONECT    7    8   69   70
CONECT    8    9   71   72
CONECT    9   10   73   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   41   83
CONECT   18   19   84   85
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   86   87
CONECT   23   24   88   89
CONECT   24   25   90   91
CONECT   25   26   92   93
CONECT   26   27   94   95
CONECT   27   28   96   97
CONECT   28   29   29   98
CONECT   29   30   99
CONECT   30   31  100  101
CONECT   31   32   32  102
CONECT   32   33  103
CONECT   33   34  104  105
CONECT   34   35   35  106
CONECT   35   36  107
CONECT   36   37  108  109
CONECT   37   38  110  111
CONECT   38   39  112  113
CONECT   39   40  114  115
CONECT   40  116  117  118
CONECT   41   42  119  120
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46  121  122
CONECT   46   47  123  124
CONECT   47   48  125  126
CONECT   48   49  127  128
CONECT   49   50  129  130
CONECT   50   51  131  132
CONECT   51   52  133  134
CONECT   52   53  135  136
CONECT   53   54  137  138
CONECT   54   55  139  140
CONECT   55   56  141  142
CONECT   56   57  143  144
CONECT   57  145  146  147
END

HMDB0258947
     RDKit          3D
1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
147146  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Tetradec-9-enoyloxy)-3-(tetradecanoyloxy)propyl icosa-8,11,14-trienoic acid	Generator

Chemical Formula

C₅₁H₉₀O₆

Average Molecular Weight

799.275

Monoisotopic Molecular Weight

798.673740618

IUPAC Name

2-(tetradec-9-enoyloxy)-3-(tetradecanoyloxy)propyl icosa-8,11,14-trienoate

Traditional Name

2-(tetradec-9-enoyloxy)-3-(tetradecanoyloxy)propyl icosa-8,11,14-trienoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCC

InChI Identifier

InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2/h15-16,18-19,23-24,26-27,48H,4-14,17,20-22,25,28-47H2,1-3H3

InChI Key

GRAMQDDTGXQCSO-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.58	ALOGPS
logP	17.48	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	245.76 m³·mol⁻¹	ChemAxon
Polarizability	105.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	305.401	30932474
DeepCCS	[M-H]-	303.006	30932474
DeepCCS	[M-2H]-	335.891	30932474
DeepCCS	[M+Na]+	311.314	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCC	5718.2	Standard polar	33892256
1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCC	5414.7	Standard non polar	33892256
1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCC	5502.2	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol (HMDB0258947)

MOL for HMDB0258947 (1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol)

3D MOL for HMDB0258947 (1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol)

3D SDF for HMDB0258947 (1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol)

3D-SDF for HMDB0258947 (1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol)

PDB for HMDB0258947 (1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol)

3D PDB for HMDB0258947 (1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol)

SMILES for HMDB0258947 (1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol)

INCHI for HMDB0258947 (1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol)

Structure for HMDB0258947 (1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol)

3D Structure for HMDB0258947 (1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized