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Showing metabocard for Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate (HMDB0031117)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:06 UTC
Update Date2022-03-07 02:52:49 UTC
HMDB IDHMDB0031117
Secondary Accession Numbers
  • HMDB31117
Metabolite Identification
Common NameGlycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate
DescriptionGlycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 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 a small amount of articles have been published on Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate.
Structure
Data?1563862083
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031117 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate)


  Mrv0541 05061305442D          

 61 60  0  0  0  0            999 V2000
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M  END
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3D MOL for HMDB0031117 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate)

HMDB0031117
     RDKit          3D
Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate
159158  0  0  0  0  0  0  0  0999 V2000
   -0.6298    1.8310   -2.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    1.4424   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    2.2538   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.6797    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    2.2874    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5602   -4.5209    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031117 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate)


  Mrv0541 05061305442D          

 61 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0031117

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16+,20-17+,27-25+,28-26+

> <INCHI_KEY>
LXAWUIOWWNQCQA-OZBINYCYSA-N

> <FORMULA>
C55H98O6

> <MOLECULAR_WEIGHT>
855.363

> <EXACT_MASS>
854.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
110.99865723940485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
19.254735717666666

> <ALOGPS_LOGS>
-8.10

> <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>
264.16069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031117 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate)

HMDB0031117
     RDKit          3D
Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate
159158  0  0  0  0  0  0  0  0999 V2000
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 15 88  1  0
 16 89  1  0
 16 90  1  0
 17 91  1  0
 17 92  1  0
 21 93  1  0
 21 94  1  0
 22 95  1  0
 23 96  1  0
 23 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
 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
 40124  1  0
 40125  1  0
 41126  1  0
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 47133  1  0
 47134  1  0
 48135  1  0
 48136  1  0
 49137  1  0
 49138  1  0
 50139  1  0
 50140  1  0
 51141  1  0
 51142  1  0
 52143  1  0
 53144  1  0
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 55147  1  0
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 57150  1  0
 58151  1  0
 58152  1  0
 59153  1  0
 59154  1  0
 60155  1  0
 60156  1  0
 61157  1  0
 61158  1  0
 61159  1  0
M  END
Download

PDB for HMDB0031117 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      21.483  -6.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.434   1.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -23.256 -10.353   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.543  -8.116   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.494   2.867   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.729 -10.556   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.017  -7.912   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.968   2.664   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.790  -9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.077  -9.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.029   3.884   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.263  -9.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.551  -8.929   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.502   3.681   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.324  -8.319   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.611 -10.149   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.563   4.901   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.798  -8.522   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.085  -9.946   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -15.036   4.698   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.858  -7.302   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.145 -11.166   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.097   5.918   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.332  -7.505   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.619 -10.963   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.570   5.715   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.032  -9.539   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.983   4.291   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.392  -6.285   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.505  -9.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.457   4.088   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.866  -6.488   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.918  -7.912   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.870   2.664   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.926  -5.268   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.392  -7.709   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.343   2.460   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.400  -5.471   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.805  -6.285   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.756   1.037   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.460  -4.251   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.278  -6.082   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.229   0.833   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.934  -4.455   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.691  -4.658   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.290   2.054   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.995  -3.234   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.165  -4.455   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.764   1.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.002  -2.421   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.464  -1.404   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.063  -1.200   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.468  -3.438   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.577  -3.031   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.177   0.427   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.881  -4.861   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       3.517  -1.810   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.116  -0.794   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -3.529  -2.217   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       1.051  -2.827   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -1.650   0.223   0.000  0.00  0.00           O+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   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   29                                                       
CONECT   25   22   27                                                       
CONECT   26   23   28                                                       
CONECT   27   25   30                                                       
CONECT   28   26   31                                                       
CONECT   29   24   32                                                       
CONECT   30   27   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   48                                                       
CONECT   46   43   49                                                       
CONECT   47   44   53                                                       
CONECT   48   45   54                                                       
CONECT   49   46   55                                                       
CONECT   50   52   59                                                       
CONECT   51   52   60                                                       
CONECT   52   50   51   61                                                  
CONECT   53   47   56   59                                                  
CONECT   54   48   57   60                                                  
CONECT   55   49   58   61                                                  
CONECT   56   53                                                            
CONECT   57   54                                                            
CONECT   58   55                                                            
CONECT   59   50   53                                                       
CONECT   60   51   54                                                       
CONECT   61   52   55                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END
Download

3D PDB for HMDB0031117 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate)

COMPND    HMDB0031117
HETATM    1  C1  UNL     1      -0.630   1.831  -2.553  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.232   1.442  -1.244  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.710   2.254  -0.065  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.434   1.680   1.154  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.998   2.287   2.444  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.777   1.690   3.550  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.742   0.803   3.441  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.512   0.211   4.556  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.460  -1.260   4.641  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.021  -1.964   5.652  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.015  -3.475   5.637  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.544  -3.982   4.359  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.648  -5.513   4.244  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.197  -5.753   2.830  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.440  -7.151   2.467  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.903  -7.386   1.073  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.185  -6.773   0.630  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.219  -5.316   0.753  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.164  -4.757   1.410  1.00  0.00           O  
HETATM   20  O2  UNL     1      -5.224  -4.492   0.183  1.00  0.00           O  
HETATM   21  C19 UNL     1      -5.343  -3.135   0.492  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.288  -2.237  -0.175  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.958  -1.363  -1.106  1.00  0.00           C  
HETATM   24  O3  UNL     1      -4.702   0.041  -1.055  1.00  0.00           O  
HETATM   25  C22 UNL     1      -5.504   0.796  -1.939  1.00  0.00           C  
HETATM   26  O4  UNL     1      -6.289   0.072  -2.694  1.00  0.00           O  
HETATM   27  C23 UNL     1      -5.556   2.231  -2.076  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.628   2.876  -3.071  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.980   4.368  -3.144  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.162   5.186  -4.025  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.685   5.345  -3.645  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.600   6.007  -2.311  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.328   6.273  -1.662  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.282   7.151  -2.192  1.00  0.00           C  
HETATM   35  C31 UNL     1       0.356   6.782  -3.476  1.00  0.00           C  
HETATM   36  C32 UNL     1       1.471   7.767  -3.857  1.00  0.00           C  
HETATM   37  C33 UNL     1       2.579   7.816  -2.832  1.00  0.00           C  
HETATM   38  C34 UNL     1       3.231   6.487  -2.628  1.00  0.00           C  
HETATM   39  C35 UNL     1       4.333   6.575  -1.607  1.00  0.00           C  
HETATM   40  C36 UNL     1       5.382   7.535  -2.055  1.00  0.00           C  
HETATM   41  C37 UNL     1       6.512   7.598  -1.020  1.00  0.00           C  
HETATM   42  O5  UNL     1      -3.041  -2.677  -0.149  1.00  0.00           O  
HETATM   43  C38 UNL     1      -1.947  -2.585   0.635  1.00  0.00           C  
HETATM   44  O6  UNL     1      -1.984  -1.909   1.651  1.00  0.00           O  
HETATM   45  C39 UNL     1      -0.721  -3.329   0.245  1.00  0.00           C  
HETATM   46  C40 UNL     1       0.237  -3.515   1.360  1.00  0.00           C  
HETATM   47  C41 UNL     1       0.902  -2.426   2.023  1.00  0.00           C  
HETATM   48  C42 UNL     1       1.922  -1.543   1.498  1.00  0.00           C  
HETATM   49  C43 UNL     1       1.881  -0.653   0.372  1.00  0.00           C  
HETATM   50  C44 UNL     1       1.761  -1.020  -1.027  1.00  0.00           C  
HETATM   51  C45 UNL     1       2.829  -1.912  -1.618  1.00  0.00           C  
HETATM   52  C46 UNL     1       4.147  -1.229  -1.485  1.00  0.00           C  
HETATM   53  C47 UNL     1       5.196  -1.709  -0.850  1.00  0.00           C  
HETATM   54  C48 UNL     1       6.499  -0.998  -0.733  1.00  0.00           C  
HETATM   55  C49 UNL     1       7.549  -1.818  -1.375  1.00  0.00           C  
HETATM   56  C50 UNL     1       7.340  -2.969  -1.956  1.00  0.00           C  
HETATM   57  C51 UNL     1       8.376  -3.809  -2.610  1.00  0.00           C  
HETATM   58  C52 UNL     1       8.512  -5.174  -1.995  1.00  0.00           C  
HETATM   59  C53 UNL     1       8.911  -5.147  -0.537  1.00  0.00           C  
HETATM   60  C54 UNL     1      10.244  -4.489  -0.314  1.00  0.00           C  
HETATM   61  C55 UNL     1      10.560  -4.521   1.164  1.00  0.00           C  
HETATM   62  H1  UNL     1      -1.409   2.233  -3.228  1.00  0.00           H  
HETATM   63  H2  UNL     1      -0.264   0.903  -3.101  1.00  0.00           H  
HETATM   64  H3  UNL     1       0.269   2.473  -2.472  1.00  0.00           H  
HETATM   65  H4  UNL     1      -2.323   1.484  -1.198  1.00  0.00           H  
HETATM   66  H5  UNL     1      -0.904   0.382  -1.014  1.00  0.00           H  
HETATM   67  H6  UNL     1       0.367   2.262   0.014  1.00  0.00           H  
HETATM   68  H7  UNL     1      -1.159   3.283  -0.174  1.00  0.00           H  
HETATM   69  H8  UNL     1      -1.347   0.593   1.172  1.00  0.00           H  
HETATM   70  H9  UNL     1      -2.507   1.910   0.987  1.00  0.00           H  
HETATM   71  H10 UNL     1       0.093   2.133   2.637  1.00  0.00           H  
HETATM   72  H11 UNL     1      -1.193   3.374   2.421  1.00  0.00           H  
HETATM   73  H12 UNL     1      -1.517   2.023   4.565  1.00  0.00           H  
HETATM   74  H13 UNL     1      -2.996   0.495   2.431  1.00  0.00           H  
HETATM   75  H14 UNL     1      -4.581   0.572   4.529  1.00  0.00           H  
HETATM   76  H15 UNL     1      -3.110   0.695   5.493  1.00  0.00           H  
HETATM   77  H16 UNL     1      -3.835  -1.797   3.767  1.00  0.00           H  
HETATM   78  H17 UNL     1      -2.647  -1.476   6.527  1.00  0.00           H  
HETATM   79  H18 UNL     1      -3.563  -3.776   6.532  1.00  0.00           H  
HETATM   80  H19 UNL     1      -1.951  -3.771   5.757  1.00  0.00           H  
HETATM   81  H20 UNL     1      -4.600  -3.630   4.236  1.00  0.00           H  
HETATM   82  H21 UNL     1      -3.004  -3.594   3.465  1.00  0.00           H  
HETATM   83  H22 UNL     1      -2.642  -5.918   4.272  1.00  0.00           H  
HETATM   84  H23 UNL     1      -4.346  -5.843   5.016  1.00  0.00           H  
HETATM   85  H24 UNL     1      -3.513  -5.208   2.160  1.00  0.00           H  
HETATM   86  H25 UNL     1      -5.168  -5.181   2.841  1.00  0.00           H  
HETATM   87  H26 UNL     1      -5.168  -7.675   3.142  1.00  0.00           H  
HETATM   88  H27 UNL     1      -3.479  -7.717   2.581  1.00  0.00           H  
HETATM   89  H28 UNL     1      -5.038  -8.502   0.969  1.00  0.00           H  
HETATM   90  H29 UNL     1      -4.123  -7.153   0.308  1.00  0.00           H  
HETATM   91  H30 UNL     1      -6.377  -7.042  -0.429  1.00  0.00           H  
HETATM   92  H31 UNL     1      -7.017  -7.205   1.231  1.00  0.00           H  
HETATM   93  H32 UNL     1      -5.360  -2.958   1.584  1.00  0.00           H  
HETATM   94  H33 UNL     1      -6.380  -2.836   0.150  1.00  0.00           H  
HETATM   95  H34 UNL     1      -4.193  -1.417   0.800  1.00  0.00           H  
HETATM   96  H35 UNL     1      -6.096  -1.430  -1.040  1.00  0.00           H  
HETATM   97  H36 UNL     1      -4.753  -1.661  -2.172  1.00  0.00           H  
HETATM   98  H37 UNL     1      -5.428   2.759  -1.076  1.00  0.00           H  
HETATM   99  H38 UNL     1      -6.605   2.535  -2.363  1.00  0.00           H  
HETATM  100  H39 UNL     1      -4.754   2.408  -4.058  1.00  0.00           H  
HETATM  101  H40 UNL     1      -3.604   2.839  -2.661  1.00  0.00           H  
HETATM  102  H41 UNL     1      -5.028   4.782  -2.111  1.00  0.00           H  
HETATM  103  H42 UNL     1      -6.066   4.450  -3.488  1.00  0.00           H  
HETATM  104  H43 UNL     1      -4.234   4.806  -5.083  1.00  0.00           H  
HETATM  105  H44 UNL     1      -4.578   6.231  -4.074  1.00  0.00           H  
HETATM  106  H45 UNL     1      -2.302   6.031  -4.431  1.00  0.00           H  
HETATM  107  H46 UNL     1      -2.144   4.412  -3.732  1.00  0.00           H  
HETATM  108  H47 UNL     1      -3.186   5.315  -1.605  1.00  0.00           H  
HETATM  109  H48 UNL     1      -3.280   6.922  -2.338  1.00  0.00           H  
HETATM  110  H49 UNL     1      -0.869   5.267  -1.333  1.00  0.00           H  
HETATM  111  H50 UNL     1      -1.572   6.696  -0.610  1.00  0.00           H  
HETATM  112  H51 UNL     1       0.548   7.324  -1.438  1.00  0.00           H  
HETATM  113  H52 UNL     1      -0.734   8.191  -2.293  1.00  0.00           H  
HETATM  114  H53 UNL     1      -0.384   6.885  -4.306  1.00  0.00           H  
HETATM  115  H54 UNL     1       0.789   5.760  -3.485  1.00  0.00           H  
HETATM  116  H55 UNL     1       1.931   7.373  -4.802  1.00  0.00           H  
HETATM  117  H56 UNL     1       1.075   8.767  -4.091  1.00  0.00           H  
HETATM  118  H57 UNL     1       3.356   8.495  -3.293  1.00  0.00           H  
HETATM  119  H58 UNL     1       2.246   8.281  -1.901  1.00  0.00           H  
HETATM  120  H59 UNL     1       2.503   5.703  -2.298  1.00  0.00           H  
HETATM  121  H60 UNL     1       3.668   6.085  -3.567  1.00  0.00           H  
HETATM  122  H61 UNL     1       3.890   6.955  -0.654  1.00  0.00           H  
HETATM  123  H62 UNL     1       4.795   5.570  -1.441  1.00  0.00           H  
HETATM  124  H63 UNL     1       5.778   7.236  -3.037  1.00  0.00           H  
HETATM  125  H64 UNL     1       4.951   8.560  -2.149  1.00  0.00           H  
HETATM  126  H65 UNL     1       7.196   6.731  -1.187  1.00  0.00           H  
HETATM  127  H66 UNL     1       7.008   8.565  -1.158  1.00  0.00           H  
HETATM  128  H67 UNL     1       6.033   7.523  -0.026  1.00  0.00           H  
HETATM  129  H68 UNL     1      -1.122  -4.389   0.006  1.00  0.00           H  
HETATM  130  H69 UNL     1      -0.349  -2.947  -0.697  1.00  0.00           H  
HETATM  131  H70 UNL     1       0.984  -4.363   1.077  1.00  0.00           H  
HETATM  132  H71 UNL     1      -0.382  -4.136   2.139  1.00  0.00           H  
HETATM  133  H72 UNL     1       0.084  -1.792   2.552  1.00  0.00           H  
HETATM  134  H73 UNL     1       1.422  -2.934   2.959  1.00  0.00           H  
HETATM  135  H74 UNL     1       2.180  -0.844   2.408  1.00  0.00           H  
HETATM  136  H75 UNL     1       2.925  -2.142   1.525  1.00  0.00           H  
HETATM  137  H76 UNL     1       2.756   0.099   0.456  1.00  0.00           H  
HETATM  138  H77 UNL     1       1.005   0.079   0.571  1.00  0.00           H  
HETATM  139  H78 UNL     1       0.783  -1.263  -1.460  1.00  0.00           H  
HETATM  140  H79 UNL     1       1.979  -0.019  -1.600  1.00  0.00           H  
HETATM  141  H80 UNL     1       2.626  -1.963  -2.714  1.00  0.00           H  
HETATM  142  H81 UNL     1       2.826  -2.924  -1.232  1.00  0.00           H  
HETATM  143  H82 UNL     1       4.238  -0.250  -1.960  1.00  0.00           H  
HETATM  144  H83 UNL     1       5.076  -2.690  -0.389  1.00  0.00           H  
HETATM  145  H84 UNL     1       6.774  -0.791   0.328  1.00  0.00           H  
HETATM  146  H85 UNL     1       6.433  -0.052  -1.324  1.00  0.00           H  
HETATM  147  H86 UNL     1       8.575  -1.443  -1.365  1.00  0.00           H  
HETATM  148  H87 UNL     1       6.320  -3.362  -1.971  1.00  0.00           H  
HETATM  149  H88 UNL     1       9.374  -3.323  -2.527  1.00  0.00           H  
HETATM  150  H89 UNL     1       8.117  -3.981  -3.695  1.00  0.00           H  
HETATM  151  H90 UNL     1       7.524  -5.700  -2.125  1.00  0.00           H  
HETATM  152  H91 UNL     1       9.237  -5.808  -2.564  1.00  0.00           H  
HETATM  153  H92 UNL     1       8.116  -4.648   0.072  1.00  0.00           H  
HETATM  154  H93 UNL     1       8.973  -6.188  -0.146  1.00  0.00           H  
HETATM  155  H94 UNL     1      11.027  -5.113  -0.824  1.00  0.00           H  
HETATM  156  H95 UNL     1      10.213  -3.452  -0.694  1.00  0.00           H  
HETATM  157  H96 UNL     1      10.239  -5.497   1.549  1.00  0.00           H  
HETATM  158  H97 UNL     1      11.662  -4.418   1.284  1.00  0.00           H  
HETATM  159  H98 UNL     1      10.045  -3.661   1.642  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   93   94
CONECT   22   23   42   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   40  122  123
CONECT   40   41  124  125
CONECT   41  126  127  128
CONECT   42   43
CONECT   43   44   44   45
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  139  140
CONECT   51   52  141  142
CONECT   52   53   53  143
CONECT   53   54  144
CONECT   54   55  145  146
CONECT   55   56   56  147
CONECT   56   57  148
CONECT   57   58  149  150
CONECT   58   59  151  152
CONECT   59   60  153  154
CONECT   60   61  155  156
CONECT   61  157  158  159
END
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SMILES for HMDB0031117 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate)

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC
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INCHI for HMDB0031117 (Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate)

InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16+,20-17+,27-25+,28-26+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Glycerol 1,2-di-(9Z,12Z-octadecadienoic acid) 3-hexadecanoic acidGenerator
9,12-Octadecadienoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-1,2-ethanediyl esterHMDB
a,b-DilinoleopalmitinHMDB
Glycerol 1-hexadecanoate 2,3-di-(9Z,12Z-octadecadienoate)HMDB
1-(Hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoic acidGenerator
Chemical FormulaC55H98O6
Average Molecular Weight855.363
Monoisotopic Molecular Weight854.736340868
IUPAC Name1-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate
Traditional Name1-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate
CAS Registry Number26836-36-2
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC
InChI Identifier
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16+,20-17+,27-25+,28-26+
InChI KeyLXAWUIOWWNQCQA-OZBINYCYSA-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
  • Octadecanoid
  • 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 effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-4 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.8e-06 g/LALOGPS
logP10.75ALOGPS
logP19.25ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity264.16 m³·mol⁻¹ChemAxon
Polarizability111 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
DarkChem[M+H]+313.85931661259
DarkChem[M-H]-293.6231661259
DeepCCS[M+H]+302.66330932474
DeepCCS[M-H]-300.33830932474
DeepCCS[M-2H]-333.56530932474
DeepCCS[M+Na]+308.40430932474
AllCCS[M+H]+317.032859911
AllCCS[M+H-H2O]+317.132859911
AllCCS[M+NH4]+316.832859911
AllCCS[M+Na]+316.832859911
AllCCS[M-H]-269.532859911
AllCCS[M+Na-2H]-276.732859911
AllCCS[M+HCOO]-284.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoateCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC5933.9Standard polar33892256
Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoateCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC5890.5Standard non polar33892256
Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoateCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC5917.2Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 10V, Positive-QTOFsplash10-00di-0000000090-6208a1c55097185c43bc2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 20V, Positive-QTOFsplash10-00di-0000000090-6208a1c55097185c43bc2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 40V, Positive-QTOFsplash10-056t-0000090030-d466754a843bc8ea040c2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 10V, Positive-QTOFsplash10-03di-0000000090-59539dfb428f41ddecf82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 20V, Positive-QTOFsplash10-03di-0000000090-59539dfb428f41ddecf82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 40V, Positive-QTOFsplash10-03ei-0090040040-0873ab973c67001a1d7c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 10V, Negative-QTOFsplash10-0zfr-0083080090-0036e1b646693b81b91b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 20V, Negative-QTOFsplash10-0pb9-0096040010-fa4f2a1a88f15d09999c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 40V, Negative-QTOFsplash10-0a4i-2093001000-663381db9fc54cda35542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 10V, Positive-QTOFsplash10-004i-0000000090-336a6e861e77b5821f302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 20V, Positive-QTOFsplash10-004i-0000000090-336a6e861e77b5821f302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 40V, Positive-QTOFsplash10-004i-0000000090-336a6e861e77b5821f302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 10V, Positive-QTOFsplash10-00di-0000000090-41f870198c6bd847264f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 20V, Positive-QTOFsplash10-00di-0000000090-41f870198c6bd847264f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 40V, Positive-QTOFsplash10-056t-0010090030-64bcc15b4144f2bc20842021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 10V, Positive-QTOFsplash10-0a6r-4020030690-75970a4613958ad1acce2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 20V, Positive-QTOFsplash10-0a6r-6150010940-661ac8ca8de721690a0c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate 40V, Positive-QTOFsplash10-0il3-6963032620-f45382f4e2215c1ffcc52021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003126
KNApSAcK IDNot Available
Chemspider ID21169481
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5883927
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  8. Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..