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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:12:16 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062639

Secondary Accession Numbers

HMDB62639

Metabolite Identification

Common Name

1-tetradecanoyl-2,3-dioleoyl-sn-glycerol

Description

1-tetradecanoyl-2,3-dioleoyl-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. Thus, 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol is considered to be a triradylglycerol lipid molecule. 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

  Mrv1652310061801482D          

 64 63  0  0  1  0            999 V2000
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  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
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 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
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 50 64  1  6  0  0  0
M  END

HMDB0062639
     RDKit          3D
1-tetradecanoyl-2,3-dioleoyl-sn-glycerol
157156  0  0  0  0  0  0  0  0999 V2000
   -0.3825    6.5818    4.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    5.5591    5.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    4.9839    5.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    3.9899    7.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7629    1.8960    7.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    0.6596    7.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8828    2.3103    0.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652310061801482D          

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M  END
> <DATABASE_ID>
HMDB0062639

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-49H2,1-3H3/b26-24-,27-25-/t50-/m1/s1

> <INCHI_KEY>
AFLXUGKIZQFJJI-FOQOAFKKSA-N

> <FORMULA>
C53H98O6

> <MOLECULAR_WEIGHT>
831.361

> <EXACT_MASS>
830.736340876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
110.27213466712644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
19.089441701000002

> <ALOGPS_LOGS>
-8.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
252.72550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062639
     RDKit          3D
1-tetradecanoyl-2,3-dioleoyl-sn-glycerol
157156  0  0  0  0  0  0  0  0999 V2000
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 32109  1  0
 33110  1  0
 33111  1  0
 34112  1  0
 34113  1  0
 35114  1  0
 35115  1  0
 36116  1  0
 36117  1  0
 37118  1  0
 37119  1  0
 38120  1  0
 38121  1  0
 39122  1  0
 39123  1  0
 39124  1  0
 43125  1  0
 43126  1  0
 44127  1  0
 44128  1  0
 45129  1  0
 45130  1  0
 46131  1  0
 46132  1  0
 47133  1  0
 47134  1  0
 48135  1  0
 48136  1  0
 49137  1  0
 49138  1  0
 50139  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
 59157  1  0
M  END

HEADER    PROTEIN                                 06-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-18         0                                  
HETATM    1  C   UNK     0      10.518 -20.171   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.965  19.508   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.907  -9.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.879 -18.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.326  18.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -19.374  -9.256   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.773 -17.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.221  16.853   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.480  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.134 -16.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.582  15.451   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.947  -8.150   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.029 -14.861   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.476  14.197   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.053  -6.896   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.390 -13.460   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.837  12.796   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.520  -7.043   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.284 -12.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.732  11.542   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.626  -5.789   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.645 -10.805   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.093  10.141   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.540  -9.551   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.987   8.887   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.901  -8.150   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.348   7.486   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.368  -8.002   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.815   7.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.093  -5.937   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.729  -6.601   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.177   5.937   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.199  -4.683   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.196  -6.453   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.644   5.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.666  -4.831   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.558  -5.052   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.005   4.388   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.772  -3.577   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.025  -4.904   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.472   4.241   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.239  -3.724   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.386  -3.503   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.833   2.840   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.344  -2.471   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.853  -3.356   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.300   2.692   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.384  -1.512   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.043  -0.406   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.490  -0.258   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.811  -2.618   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.214  -1.954   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.662   1.291   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.173  -4.019   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.109  -0.701   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.556   0.037   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -3.917  -1.364   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.681  -1.807   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.129   1.143   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0      13.073  -9.698   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0     -14.520   9.035   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.795  -6.896   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0     -13.243   6.232   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.851  -1.659   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   30                                                       
CONECT   22   19   24                                                       
CONECT   23   20   25                                                       
CONECT   24   22   26   60                                                  
CONECT   25   23   27   61                                                  
CONECT   26   24   28   62                                                  
CONECT   27   25   29   63                                                  
CONECT   28   26   31                                                       
CONECT   29   27   32                                                       
CONECT   30   21   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45                                                       
CONECT   43   40   46                                                       
CONECT   44   41   47                                                       
CONECT   45   42   51                                                       
CONECT   46   43   52                                                       
CONECT   47   44   53                                                       
CONECT   48   50   57                                                       
CONECT   49   50   58                                                       
CONECT   50   48   49   59   64                                             
CONECT   51   45   54   57                                                  
CONECT   52   46   55   58                                                  
CONECT   53   47   56   59                                                  
CONECT   54   51                                                            
CONECT   55   52                                                            
CONECT   56   53                                                            
CONECT   57   48   51                                                       
CONECT   58   49   52                                                       
CONECT   59   50   53                                                       
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   50                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  126    0
END

COMPND    HMDB0062639
HETATM    1  C1  UNL     1      -0.382   6.582   4.603  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.314   5.559   5.729  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.668   4.984   5.976  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.633   3.990   7.080  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.688   2.842   6.736  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.763   1.896   7.889  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.078   0.660   7.788  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.281  -0.154   6.552  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.434  -1.413   6.470  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.161  -2.581   6.422  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.621  -2.710   6.440  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.214  -3.449   5.284  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.907  -2.980   3.926  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.269  -1.575   3.570  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.900  -1.269   2.124  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.161   0.126   1.730  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.563   0.625   1.851  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.525   2.059   1.392  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.883   2.310   0.225  1.00  0.00           O  
HETATM   20  O2  UNL     1      -3.118   3.079   2.194  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.030   4.432   1.912  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.108   4.760   0.768  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.121   6.269   0.587  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.359   6.729  -0.466  1.00  0.00           O  
HETATM   25  C22 UNL     1      -1.464   6.409  -1.797  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.333   5.581  -2.155  1.00  0.00           O  
HETATM   27  C23 UNL     1      -0.546   7.068  -2.742  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.662   6.628  -4.150  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.315   5.176  -4.397  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.476   4.848  -5.882  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.039   3.427  -6.180  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.797   2.394  -5.438  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.351   0.976  -5.770  1.00  0.00           C  
HETATM   34  C30 UNL     1       1.086   0.840  -5.443  1.00  0.00           C  
HETATM   35  C31 UNL     1       1.722  -0.489  -5.651  1.00  0.00           C  
HETATM   36  C32 UNL     1       1.689  -1.001  -7.050  1.00  0.00           C  
HETATM   37  C33 UNL     1       2.393  -2.330  -7.160  1.00  0.00           C  
HETATM   38  C34 UNL     1       1.814  -3.413  -6.304  1.00  0.00           C  
HETATM   39  C35 UNL     1       2.671  -4.656  -6.552  1.00  0.00           C  
HETATM   40  O5  UNL     1      -0.812   4.248   1.015  1.00  0.00           O  
HETATM   41  C36 UNL     1      -0.132   3.469   0.095  1.00  0.00           C  
HETATM   42  O6  UNL     1      -0.686   3.236  -1.003  1.00  0.00           O  
HETATM   43  C37 UNL     1       1.197   2.946   0.424  1.00  0.00           C  
HETATM   44  C38 UNL     1       2.000   2.405  -0.697  1.00  0.00           C  
HETATM   45  C39 UNL     1       1.426   1.315  -1.510  1.00  0.00           C  
HETATM   46  C40 UNL     1       1.064   0.053  -0.761  1.00  0.00           C  
HETATM   47  C41 UNL     1       0.464  -0.959  -1.728  1.00  0.00           C  
HETATM   48  C42 UNL     1       0.041  -2.232  -1.106  1.00  0.00           C  
HETATM   49  C43 UNL     1       1.089  -3.047  -0.435  1.00  0.00           C  
HETATM   50  C44 UNL     1       2.178  -3.523  -1.294  1.00  0.00           C  
HETATM   51  C45 UNL     1       2.418  -4.812  -1.447  1.00  0.00           C  
HETATM   52  C46 UNL     1       1.685  -5.906  -0.823  1.00  0.00           C  
HETATM   53  C47 UNL     1       1.058  -6.855  -1.870  1.00  0.00           C  
HETATM   54  C48 UNL     1       2.081  -7.491  -2.705  1.00  0.00           C  
HETATM   55  C49 UNL     1       1.628  -8.438  -3.747  1.00  0.00           C  
HETATM   56  C50 UNL     1       0.945  -9.683  -3.425  1.00  0.00           C  
HETATM   57  C51 UNL     1      -0.339  -9.845  -2.754  1.00  0.00           C  
HETATM   58  C52 UNL     1      -1.587  -9.327  -3.348  1.00  0.00           C  
HETATM   59  C53 UNL     1      -1.727  -7.861  -3.527  1.00  0.00           C  
HETATM   60  H1  UNL     1       0.228   7.468   4.804  1.00  0.00           H  
HETATM   61  H2  UNL     1      -1.450   6.895   4.532  1.00  0.00           H  
HETATM   62  H3  UNL     1      -0.070   6.113   3.664  1.00  0.00           H  
HETATM   63  H4  UNL     1       0.060   5.998   6.669  1.00  0.00           H  
HETATM   64  H5  UNL     1       0.424   4.802   5.396  1.00  0.00           H  
HETATM   65  H6  UNL     1      -2.455   5.759   6.109  1.00  0.00           H  
HETATM   66  H7  UNL     1      -2.002   4.431   5.047  1.00  0.00           H  
HETATM   67  H8  UNL     1      -1.278   4.481   8.036  1.00  0.00           H  
HETATM   68  H9  UNL     1      -2.647   3.599   7.343  1.00  0.00           H  
HETATM   69  H10 UNL     1       0.342   3.231   6.640  1.00  0.00           H  
HETATM   70  H11 UNL     1      -0.970   2.378   5.785  1.00  0.00           H  
HETATM   71  H12 UNL     1      -1.835   1.528   7.938  1.00  0.00           H  
HETATM   72  H13 UNL     1      -0.618   2.435   8.847  1.00  0.00           H  
HETATM   73  H14 UNL     1       1.150   0.983   7.736  1.00  0.00           H  
HETATM   74  H15 UNL     1      -0.019   0.011   8.655  1.00  0.00           H  
HETATM   75  H16 UNL     1      -1.347  -0.135   6.463  1.00  0.00           H  
HETATM   76  H17 UNL     1       0.095   0.496   5.689  1.00  0.00           H  
HETATM   77  H18 UNL     1       1.541  -1.425   6.440  1.00  0.00           H  
HETATM   78  H19 UNL     1       0.458  -3.500   6.360  1.00  0.00           H  
HETATM   79  H20 UNL     1      -2.193  -1.808   6.711  1.00  0.00           H  
HETATM   80  H21 UNL     1      -1.827  -3.398   7.344  1.00  0.00           H  
HETATM   81  H22 UNL     1      -1.928  -4.545   5.328  1.00  0.00           H  
HETATM   82  H23 UNL     1      -3.335  -3.494   5.463  1.00  0.00           H  
HETATM   83  H24 UNL     1      -0.794  -3.162   3.772  1.00  0.00           H  
HETATM   84  H25 UNL     1      -2.351  -3.654   3.125  1.00  0.00           H  
HETATM   85  H26 UNL     1      -3.377  -1.455   3.634  1.00  0.00           H  
HETATM   86  H27 UNL     1      -1.790  -0.883   4.266  1.00  0.00           H  
HETATM   87  H28 UNL     1      -0.817  -1.484   1.980  1.00  0.00           H  
HETATM   88  H29 UNL     1      -2.438  -2.005   1.456  1.00  0.00           H  
HETATM   89  H30 UNL     1      -1.901   0.234   0.630  1.00  0.00           H  
HETATM   90  H31 UNL     1      -1.480   0.798   2.291  1.00  0.00           H  
HETATM   91  H32 UNL     1      -4.291   0.109   1.205  1.00  0.00           H  
HETATM   92  H33 UNL     1      -3.964   0.629   2.884  1.00  0.00           H  
HETATM   93  H34 UNL     1      -2.668   5.000   2.808  1.00  0.00           H  
HETATM   94  H35 UNL     1      -4.023   4.896   1.681  1.00  0.00           H  
HETATM   95  H36 UNL     1      -2.481   4.355  -0.185  1.00  0.00           H  
HETATM   96  H37 UNL     1      -3.196   6.519   0.343  1.00  0.00           H  
HETATM   97  H38 UNL     1      -1.924   6.788   1.547  1.00  0.00           H  
HETATM   98  H39 UNL     1       0.501   6.891  -2.365  1.00  0.00           H  
HETATM   99  H40 UNL     1      -0.737   8.168  -2.715  1.00  0.00           H  
HETATM  100  H41 UNL     1       0.057   7.223  -4.761  1.00  0.00           H  
HETATM  101  H42 UNL     1      -1.678   6.870  -4.541  1.00  0.00           H  
HETATM  102  H43 UNL     1      -1.029   4.551  -3.811  1.00  0.00           H  
HETATM  103  H44 UNL     1       0.719   4.971  -4.128  1.00  0.00           H  
HETATM  104  H45 UNL     1       0.169   5.542  -6.456  1.00  0.00           H  
HETATM  105  H46 UNL     1      -1.542   5.010  -6.153  1.00  0.00           H  
HETATM  106  H47 UNL     1       1.034   3.368  -5.796  1.00  0.00           H  
HETATM  107  H48 UNL     1       0.002   3.236  -7.271  1.00  0.00           H  
HETATM  108  H49 UNL     1      -0.647   2.546  -4.332  1.00  0.00           H  
HETATM  109  H50 UNL     1      -1.914   2.477  -5.585  1.00  0.00           H  
HETATM  110  H51 UNL     1      -0.515   0.792  -6.863  1.00  0.00           H  
HETATM  111  H52 UNL     1      -1.024   0.311  -5.211  1.00  0.00           H  
HETATM  112  H53 UNL     1       1.630   1.587  -6.119  1.00  0.00           H  
HETATM  113  H54 UNL     1       1.256   1.231  -4.424  1.00  0.00           H  
HETATM  114  H55 UNL     1       2.757  -0.420  -5.248  1.00  0.00           H  
HETATM  115  H56 UNL     1       1.219  -1.243  -4.996  1.00  0.00           H  
HETATM  116  H57 UNL     1       2.298  -0.285  -7.678  1.00  0.00           H  
HETATM  117  H58 UNL     1       0.689  -0.998  -7.505  1.00  0.00           H  
HETATM  118  H59 UNL     1       3.459  -2.201  -6.861  1.00  0.00           H  
HETATM  119  H60 UNL     1       2.405  -2.639  -8.243  1.00  0.00           H  
HETATM  120  H61 UNL     1       0.774  -3.660  -6.493  1.00  0.00           H  
HETATM  121  H62 UNL     1       1.913  -3.198  -5.216  1.00  0.00           H  
HETATM  122  H63 UNL     1       2.874  -4.802  -7.645  1.00  0.00           H  
HETATM  123  H64 UNL     1       3.683  -4.480  -6.099  1.00  0.00           H  
HETATM  124  H65 UNL     1       2.226  -5.578  -6.158  1.00  0.00           H  
HETATM  125  H66 UNL     1       1.094   2.170   1.246  1.00  0.00           H  
HETATM  126  H67 UNL     1       1.820   3.742   0.935  1.00  0.00           H  
HETATM  127  H68 UNL     1       2.412   3.244  -1.335  1.00  0.00           H  
HETATM  128  H69 UNL     1       2.949   1.989  -0.229  1.00  0.00           H  
HETATM  129  H70 UNL     1       0.545   1.605  -2.128  1.00  0.00           H  
HETATM  130  H71 UNL     1       2.213   1.071  -2.299  1.00  0.00           H  
HETATM  131  H72 UNL     1       2.013  -0.399  -0.401  1.00  0.00           H  
HETATM  132  H73 UNL     1       0.397   0.317   0.053  1.00  0.00           H  
HETATM  133  H74 UNL     1       1.178  -1.185  -2.551  1.00  0.00           H  
HETATM  134  H75 UNL     1      -0.430  -0.464  -2.177  1.00  0.00           H  
HETATM  135  H76 UNL     1      -0.434  -2.855  -1.928  1.00  0.00           H  
HETATM  136  H77 UNL     1      -0.784  -2.068  -0.385  1.00  0.00           H  
HETATM  137  H78 UNL     1       1.577  -2.334   0.319  1.00  0.00           H  
HETATM  138  H79 UNL     1       0.601  -3.786   0.199  1.00  0.00           H  
HETATM  139  H80 UNL     1       2.818  -2.819  -1.831  1.00  0.00           H  
HETATM  140  H81 UNL     1       3.253  -5.104  -2.107  1.00  0.00           H  
HETATM  141  H82 UNL     1       2.468  -6.572  -0.338  1.00  0.00           H  
HETATM  142  H83 UNL     1       0.978  -5.685  -0.044  1.00  0.00           H  
HETATM  143  H84 UNL     1       0.399  -7.512  -1.302  1.00  0.00           H  
HETATM  144  H85 UNL     1       0.427  -6.209  -2.559  1.00  0.00           H  
HETATM  145  H86 UNL     1       2.846  -7.992  -2.005  1.00  0.00           H  
HETATM  146  H87 UNL     1       2.755  -6.724  -3.218  1.00  0.00           H  
HETATM  147  H88 UNL     1       1.085  -7.883  -4.567  1.00  0.00           H  
HETATM  148  H89 UNL     1       2.596  -8.786  -4.340  1.00  0.00           H  
HETATM  149  H90 UNL     1       1.693 -10.394  -2.855  1.00  0.00           H  
HETATM  150  H91 UNL     1       0.842 -10.265  -4.430  1.00  0.00           H  
HETATM  151  H92 UNL     1      -0.503 -11.019  -2.630  1.00  0.00           H  
HETATM  152  H93 UNL     1      -0.315  -9.570  -1.666  1.00  0.00           H  
HETATM  153  H94 UNL     1      -1.672  -9.818  -4.384  1.00  0.00           H  
HETATM  154  H95 UNL     1      -2.497  -9.705  -2.777  1.00  0.00           H  
HETATM  155  H96 UNL     1      -2.796  -7.612  -3.895  1.00  0.00           H  
HETATM  156  H97 UNL     1      -1.641  -7.339  -2.525  1.00  0.00           H  
HETATM  157  H98 UNL     1      -1.048  -7.400  -4.237  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8   73   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   93   94
CONECT   22   23   40   95
CONECT   23   24   96   97
CONECT   24   25
CONECT   25   26   26   27
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  114  115
CONECT   36   37  116  117
CONECT   37   38  118  119
CONECT   38   39  120  121
CONECT   39  122  123  124
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44  125  126
CONECT   44   45  127  128
CONECT   45   46  129  130
CONECT   46   47  131  132
CONECT   47   48  133  134
CONECT   48   49  135  136
CONECT   49   50  137  138
CONECT   50   51   51  139
CONECT   51   52  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  155  156  157
END

HMDB0062639
     RDKit          3D
1-tetradecanoyl-2,3-dioleoyl-sn-glycerol
157156  0  0  0  0  0  0  0  0999 V2000
   -0.3825    6.5818    4.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    5.5591    5.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    4.9839    5.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    3.9899    7.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    2.8418    6.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    1.8960    7.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    0.6596    7.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -0.1543    6.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -1.4128    6.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -2.5808    6.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -2.7102    6.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -3.4485    5.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -2.9801    3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -1.5754    3.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -1.2693    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    0.1260    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    0.6253    1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254    2.0586    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    2.3103    0.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    3.0788    2.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    4.4322    1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    4.7597    0.7684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1210    6.2690    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    6.7291   -0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    6.4091   -1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    5.5810   -2.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    7.0681   -2.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    6.6278   -4.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    5.1760   -4.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    4.8480   -5.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388    3.4269   -6.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    2.3938   -5.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.9758   -5.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    0.8404   -5.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -0.4888   -5.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -1.0011   -7.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -2.3296   -7.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -3.4132   -6.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706   -4.6561   -6.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123    4.2480    1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    3.4691    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    3.2363   -1.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    2.9459    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    2.4053   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    1.3150   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642    0.0527   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -0.9594   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -2.2320   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -3.0471   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -3.5232   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -4.8120   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -5.9063   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -6.8553   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -7.4913   -2.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -8.4383   -3.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -9.6833   -3.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -9.8455   -2.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869   -9.3274   -3.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -7.8613   -3.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279    7.4678    4.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    6.8945    4.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    6.1132    3.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    5.9980    6.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    4.8024    5.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    5.7592    6.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    4.4314    5.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    4.4807    8.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    3.5986    7.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    3.2305    6.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    2.3782    5.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    1.5282    7.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    2.4354    8.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.9828    7.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    0.0112    8.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -0.1351    6.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    0.4964    5.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -1.4254    6.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -3.4999    6.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -1.8076    6.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -3.3980    7.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -4.5452    5.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353   -3.4942    5.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -3.1618    3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -3.6536    3.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767   -1.4549    3.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.8830    4.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   -1.4845    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -2.0050    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010    0.2336    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    0.7980    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    0.1092    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642    0.6285    2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    4.9997    2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235    4.8964    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    4.3548   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    6.5189    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    6.7885    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    6.8914   -2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    8.1675   -2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    7.2234   -4.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    6.8697   -4.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    4.5507   -3.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    4.9713   -4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    5.5425   -6.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    5.0104   -6.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    3.3676   -5.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    3.2360   -7.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    2.5462   -4.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    2.4771   -5.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    0.7918   -6.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    0.3107   -5.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297    1.5866   -6.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    1.2310   -4.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -0.4196   -5.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -1.2431   -4.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -0.2852   -7.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -0.9979   -7.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -2.2008   -6.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -2.6392   -8.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739   -3.6597   -6.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -3.1984   -5.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -4.8016   -7.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Myristoyl-2,3-dioleoyl-sn-glycerol	ChEBI
1-Tetradecanoyl-2,3-bis[(9Z)-octadecenoyl]-sn-glycerol	ChEBI

Chemical Formula

C₅₃H₉₈O₆

Average Molecular Weight

831.361

Monoisotopic Molecular Weight

830.736340876

IUPAC Name

(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

Traditional Name

(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC

InChI Identifier

InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-49H2,1-3H3/b26-24-,27-25-/t50-/m1/s1

InChI Key

AFLXUGKIZQFJJI-FOQOAFKKSA-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

Triacylglycerols (LMGL03012792 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062639)

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	7.3e-06 g/l	ALOGPS
LogP	10.72	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.72	ALOGPS
logP	19.09	ChemAxon
logS	-8.1	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	50	ChemAxon
Refractivity	252.73 m³·mol⁻¹	ChemAxon
Polarizability	110.27 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
DarkChem	[M+H]+	300.447	31661259
DarkChem	[M-H]-	279.949	31661259
DeepCCS	[M+H]+	322.777	30932474
DeepCCS	[M-H]-	320.667	30932474
DeepCCS	[M-2H]-	354.184	30932474
DeepCCS	[M+Na]+	328.518	30932474
AllCCS	[M+H]+	314.2	32859911
AllCCS	[M+H-H2O]+	314.3	32859911
AllCCS	[M+NH4]+	314.1	32859911
AllCCS	[M+Na]+	314.0	32859911
AllCCS	[M-H]-	283.0	32859911
AllCCS	[M+Na-2H]-	289.6	32859911
AllCCS	[M+HCOO]-	296.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-tetradecanoyl-2,3-dioleoyl-sn-glycerol	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC	5552.7	Standard polar	33892256
1-tetradecanoyl-2,3-dioleoyl-sn-glycerol	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC	5627.3	Standard non polar	33892256
1-tetradecanoyl-2,3-dioleoyl-sn-glycerol	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC	5707.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 10V, Positive-QTOF	splash10-0002-0000000090-93c3165e66d5b5243c09	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 20V, Positive-QTOF	splash10-0002-0000000090-93c3165e66d5b5243c09	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 40V, Positive-QTOF	splash10-0f7k-0000099070-cc066de062d2b41906f9	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 10V, Positive-QTOF	splash10-0002-0000000090-e912eed63cc2639af7e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 20V, Positive-QTOF	splash10-0002-0000000090-e912eed63cc2639af7e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 40V, Positive-QTOF	splash10-0f7k-0030099070-cc4b8e31078b1bd44d60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 10V, Positive-QTOF	splash10-0udi-0000000090-b9fd22a0b4e270d0d856	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 20V, Positive-QTOF	splash10-0udi-0000000090-b9fd22a0b4e270d0d856	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 40V, Positive-QTOF	splash10-0udi-0000000090-b9fd22a0b4e270d0d856	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 10V, Positive-QTOF	splash10-000i-0000000090-eaf1283b223bf1dc361c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 20V, Positive-QTOF	splash10-000i-0000000090-eaf1283b223bf1dc361c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 40V, Positive-QTOF	splash10-000i-0090040040-475d47144cb80d9a8623	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 10V, Positive-QTOF	splash10-001i-5110011190-97bc63cf7040cfba673e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 20V, Positive-QTOF	splash10-05gs-9240010330-a57b4719c13d1c453aa2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 40V, Positive-QTOF	splash10-0ap0-8972014300-235d8cf9bc0ca5aca9bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 10V, Negative-QTOF	splash10-004i-0071060090-472ee85963fd31cddf82	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 20V, Negative-QTOF	splash10-005a-0092030020-2dded583e308a91e8519	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol 40V, Negative-QTOF	splash10-0560-0092011000-12ef93934d662e7439d8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

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

109146

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for 1-tetradecanoyl-2,3-dioleoyl-sn-glycerol (HMDB0062639)

MOL for HMDB0062639 (1-tetradecanoyl-2,3-dioleoyl-sn-glycerol)

3D MOL for HMDB0062639 (1-tetradecanoyl-2,3-dioleoyl-sn-glycerol)

3D SDF for HMDB0062639 (1-tetradecanoyl-2,3-dioleoyl-sn-glycerol)

3D-SDF for HMDB0062639 (1-tetradecanoyl-2,3-dioleoyl-sn-glycerol)

PDB for HMDB0062639 (1-tetradecanoyl-2,3-dioleoyl-sn-glycerol)

3D PDB for HMDB0062639 (1-tetradecanoyl-2,3-dioleoyl-sn-glycerol)

SMILES for HMDB0062639 (1-tetradecanoyl-2,3-dioleoyl-sn-glycerol)

INCHI for HMDB0062639 (1-tetradecanoyl-2,3-dioleoyl-sn-glycerol)

Structure for HMDB0062639 (1-tetradecanoyl-2,3-dioleoyl-sn-glycerol)

3D Structure for HMDB0062639 (1-tetradecanoyl-2,3-dioleoyl-sn-glycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra