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Showing metabocard for 2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate (HMDB0244467)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:37:18 UTC
Update Date2021-09-26 22:52:13 UTC
HMDB IDHMDB0244467
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate
Description2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate, also known as glycerol trioleate or trielaidin, 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 2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-di(octadec-9-enoyloxy)propyl octadec-9-enoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244467 (2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate)


  Mrv1652309102123372D          

 63 62  0  0  0  0            999 V2000
    8.0882   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for HMDB0244467 (2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate)

HMDB0244467
     RDKit          3D
2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate
167166  0  0  0  0  0  0  0  0999 V2000
    7.7377    3.3077    5.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    1.8324    5.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0244467 (2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate)


  Mrv1652309102123372D          

 63 62  0  0  0  0            999 V2000
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244467

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3

> <INCHI_KEY>
PHYFQTYBJUILEZ-UHFFFAOYSA-N

> <FORMULA>
C57H104O6

> <MOLECULAR_WEIGHT>
885.453

> <EXACT_MASS>
884.783291069

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
119.16146496427862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate

> <ALOGPS_LOGP>
10.82

> <JCHEM_LOGP>
20.505794704333333

> <ALOGPS_LOGS>
-8.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
272.2461

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244467 (2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate)

HMDB0244467
     RDKit          3D
2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate
167166  0  0  0  0  0  0  0  0999 V2000
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    7.8150    1.8324    5.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9899    0.9645    6.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0990    0.8837    7.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    0.4645    7.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563    1.1110    7.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3140   -6.0431    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -5.3005    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 22 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  3 69  1  0
  3 70  1  0
  4 71  1  0
  4 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  0
  6 76  1  0
  7 77  1  0
  7 78  1  0
  8 79  1  0
  8 80  1  0
  9 81  1  0
 10 82  1  0
 11 83  1  0
 11 84  1  0
 12 85  1  0
 12 86  1  0
 13 87  1  0
 13 88  1  0
 14 89  1  0
 14 90  1  0
 15 91  1  0
 15 92  1  0
 16 93  1  0
 16 94  1  0
 17 95  1  0
 17 96  1  0
 21 97  1  0
 21 98  1  0
 22 99  1  0
 23100  1  0
 23101  1  0
 27102  1  0
 27103  1  0
 28104  1  0
 28105  1  0
 29106  1  0
 29107  1  0
 30108  1  0
 30109  1  0
 31110  1  0
 31111  1  0
 32112  1  0
 32113  1  0
 33114  1  0
 33115  1  0
 34116  1  0
 35117  1  0
 36118  1  0
 36119  1  0
 37120  1  0
 37121  1  0
 38122  1  0
 38123  1  0
 39124  1  0
 39125  1  0
 40126  1  0
 40127  1  0
 41128  1  0
 41129  1  0
 42130  1  0
 42131  1  0
 43132  1  0
 43133  1  0
 43134  1  0
 47135  1  0
 47136  1  0
 48137  1  0
 48138  1  0
 49139  1  0
 49140  1  0
 50141  1  0
 50142  1  0
 51143  1  0
 51144  1  0
 52145  1  0
 52146  1  0
 53147  1  0
 53148  1  0
 54149  1  0
 55150  1  0
 56151  1  0
 56152  1  0
 57153  1  0
 57154  1  0
 58155  1  0
 58156  1  0
 59157  1  0
 59158  1  0
 60159  1  0
 60160  1  0
 61161  1  0
 61162  1  0
 62163  1  0
 62164  1  0
 63165  1  0
 63166  1  0
 63167  1  0
M  END
Download

PDB for HMDB0244467 (2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      15.098  22.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.432  23.347   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.765  22.577   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.765  21.037   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.099  20.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.099  18.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.433  17.957   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.433  16.417   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.766  15.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      32.436  15.647   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      33.769  13.337   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      39.104  13.337   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      40.438  15.647   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      52.441  13.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.775  14.107   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      55.108  13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      55.108  11.797   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      56.442  11.027   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      56.442   9.487   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      57.776   8.717   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      57.776   7.177   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      59.109   6.407   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      36.437  11.797   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      35.103  11.027   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      33.769  11.797   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      35.103   9.487   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.769   8.717   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.769   7.177   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.436   6.407   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.436   4.867   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.102   4.097   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.102   2.557   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.768   1.787   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.768   0.247   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.435  -0.523   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      27.101   0.247   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.767  -0.523   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.434   0.247   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      23.100  -0.523   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      21.766   0.247   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.433  -0.523   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      19.099   0.247   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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   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   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   22   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END
Download

3D PDB for HMDB0244467 (2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate)

COMPND    HMDB0244467
HETATM    1  C1  UNL     1       7.738   3.308   5.646  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.815   1.832   5.345  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.990   0.964   6.508  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.099   0.884   7.643  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.710   0.465   7.653  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.556   1.111   7.067  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.452   1.347   5.602  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.065   1.946   5.266  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.020   2.140   3.797  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.063   1.501   3.097  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.895   1.600   1.649  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.011   0.232   0.922  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.984  -0.679   1.449  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.835  -2.058   0.959  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.515  -2.344  -0.444  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.462  -2.048  -1.531  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.764  -2.402  -2.899  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.420  -1.541  -3.010  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.231  -0.335  -3.332  1.00  0.00           O  
HETATM   20  O2  UNL     1      -1.743  -1.925  -2.784  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.771  -0.953  -2.897  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.116  -1.524  -2.558  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.551  -2.536  -3.553  1.00  0.00           C  
HETATM   24  O3  UNL     1      -4.677  -2.192  -4.875  1.00  0.00           O  
HETATM   25  C22 UNL     1      -5.484  -1.269  -5.484  1.00  0.00           C  
HETATM   26  O4  UNL     1      -6.243  -0.586  -4.738  1.00  0.00           O  
HETATM   27  C23 UNL     1      -5.542  -1.023  -6.916  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.767   0.114  -7.467  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.290   0.059  -7.264  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.569   1.216  -7.888  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.955   2.563  -7.397  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.719   2.800  -5.934  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.149   4.215  -5.547  1.00  0.00           C  
HETATM   34  C30 UNL     1      -2.890   4.452  -4.097  1.00  0.00           C  
HETATM   35  C31 UNL     1      -2.079   5.410  -3.681  1.00  0.00           C  
HETATM   36  C32 UNL     1      -1.838   5.630  -2.257  1.00  0.00           C  
HETATM   37  C33 UNL     1      -0.380   5.471  -1.869  1.00  0.00           C  
HETATM   38  C34 UNL     1       0.500   6.439  -2.623  1.00  0.00           C  
HETATM   39  C35 UNL     1       1.927   6.232  -2.174  1.00  0.00           C  
HETATM   40  C36 UNL     1       2.448   4.846  -2.413  1.00  0.00           C  
HETATM   41  C37 UNL     1       2.442   4.418  -3.848  1.00  0.00           C  
HETATM   42  C38 UNL     1       2.998   2.996  -3.915  1.00  0.00           C  
HETATM   43  C39 UNL     1       3.022   2.497  -5.337  1.00  0.00           C  
HETATM   44  O5  UNL     1      -5.007  -0.390  -2.529  1.00  0.00           O  
HETATM   45  C40 UNL     1      -5.621  -0.043  -1.324  1.00  0.00           C  
HETATM   46  O6  UNL     1      -5.367  -0.788  -0.347  1.00  0.00           O  
HETATM   47  C41 UNL     1      -6.488   1.135  -1.257  1.00  0.00           C  
HETATM   48  C42 UNL     1      -6.822   1.486   0.199  1.00  0.00           C  
HETATM   49  C43 UNL     1      -5.505   1.730   0.956  1.00  0.00           C  
HETATM   50  C44 UNL     1      -5.821   2.097   2.367  1.00  0.00           C  
HETATM   51  C45 UNL     1      -4.677   2.249   3.297  1.00  0.00           C  
HETATM   52  C46 UNL     1      -4.045   0.989   3.731  1.00  0.00           C  
HETATM   53  C47 UNL     1      -3.572   0.037   2.713  1.00  0.00           C  
HETATM   54  C48 UNL     1      -2.874  -1.151   3.366  1.00  0.00           C  
HETATM   55  C49 UNL     1      -3.310  -2.385   3.249  1.00  0.00           C  
HETATM   56  C50 UNL     1      -2.684  -3.578   3.852  1.00  0.00           C  
HETATM   57  C51 UNL     1      -2.307  -4.598   2.814  1.00  0.00           C  
HETATM   58  C52 UNL     1      -1.637  -5.806   3.406  1.00  0.00           C  
HETATM   59  C53 UNL     1      -1.343  -6.773   2.263  1.00  0.00           C  
HETATM   60  C54 UNL     1      -0.629  -8.004   2.707  1.00  0.00           C  
HETATM   61  C55 UNL     1       0.715  -7.829   3.285  1.00  0.00           C  
HETATM   62  C56 UNL     1       1.794  -7.332   2.413  1.00  0.00           C  
HETATM   63  C57 UNL     1       1.649  -5.986   1.849  1.00  0.00           C  
HETATM   64  H1  UNL     1       8.739   3.768   5.822  1.00  0.00           H  
HETATM   65  H2  UNL     1       7.330   3.805   4.723  1.00  0.00           H  
HETATM   66  H3  UNL     1       7.123   3.573   6.502  1.00  0.00           H  
HETATM   67  H4  UNL     1       7.127   1.460   4.581  1.00  0.00           H  
HETATM   68  H5  UNL     1       8.833   1.759   4.775  1.00  0.00           H  
HETATM   69  H6  UNL     1       9.070   1.040   6.900  1.00  0.00           H  
HETATM   70  H7  UNL     1       8.044  -0.109   6.068  1.00  0.00           H  
HETATM   71  H8  UNL     1       7.115   1.875   8.254  1.00  0.00           H  
HETATM   72  H9  UNL     1       7.697   0.245   8.435  1.00  0.00           H  
HETATM   73  H10 UNL     1       5.643  -0.680   7.385  1.00  0.00           H  
HETATM   74  H11 UNL     1       5.451   0.404   8.805  1.00  0.00           H  
HETATM   75  H12 UNL     1       3.579   0.532   7.319  1.00  0.00           H  
HETATM   76  H13 UNL     1       4.300   2.098   7.616  1.00  0.00           H  
HETATM   77  H14 UNL     1       4.637   0.463   5.015  1.00  0.00           H  
HETATM   78  H15 UNL     1       5.135   2.212   5.348  1.00  0.00           H  
HETATM   79  H16 UNL     1       3.005   2.952   5.754  1.00  0.00           H  
HETATM   80  H17 UNL     1       2.268   1.296   5.637  1.00  0.00           H  
HETATM   81  H18 UNL     1       3.727   2.767   3.290  1.00  0.00           H  
HETATM   82  H19 UNL     1       1.372   0.884   3.674  1.00  0.00           H  
HETATM   83  H20 UNL     1       0.867   2.008   1.463  1.00  0.00           H  
HETATM   84  H21 UNL     1       2.590   2.280   1.166  1.00  0.00           H  
HETATM   85  H22 UNL     1       3.013  -0.158   1.109  1.00  0.00           H  
HETATM   86  H23 UNL     1       1.844   0.554  -0.152  1.00  0.00           H  
HETATM   87  H24 UNL     1       1.194  -0.756   2.579  1.00  0.00           H  
HETATM   88  H25 UNL     1      -0.044  -0.194   1.466  1.00  0.00           H  
HETATM   89  H26 UNL     1      -0.038  -2.497   1.565  1.00  0.00           H  
HETATM   90  H27 UNL     1       1.689  -2.722   1.344  1.00  0.00           H  
HETATM   91  H28 UNL     1       0.288  -3.473  -0.482  1.00  0.00           H  
HETATM   92  H29 UNL     1      -0.516  -1.918  -0.638  1.00  0.00           H  
HETATM   93  H30 UNL     1       2.310  -2.799  -1.528  1.00  0.00           H  
HETATM   94  H31 UNL     1       1.910  -1.081  -1.599  1.00  0.00           H  
HETATM   95  H32 UNL     1       1.532  -2.264  -3.660  1.00  0.00           H  
HETATM   96  H33 UNL     1       0.470  -3.457  -2.783  1.00  0.00           H  
HETATM   97  H34 UNL     1      -2.564  -0.060  -2.268  1.00  0.00           H  
HETATM   98  H35 UNL     1      -2.797  -0.625  -3.942  1.00  0.00           H  
HETATM   99  H36 UNL     1      -4.078  -1.970  -1.510  1.00  0.00           H  
HETATM  100  H37 UNL     1      -5.547  -2.975  -3.223  1.00  0.00           H  
HETATM  101  H38 UNL     1      -3.856  -3.432  -3.462  1.00  0.00           H  
HETATM  102  H39 UNL     1      -6.637  -0.816  -7.157  1.00  0.00           H  
HETATM  103  H40 UNL     1      -5.361  -1.983  -7.481  1.00  0.00           H  
HETATM  104  H41 UNL     1      -5.212   1.057  -7.063  1.00  0.00           H  
HETATM  105  H42 UNL     1      -4.986   0.158  -8.578  1.00  0.00           H  
HETATM  106  H43 UNL     1      -3.041  -0.099  -6.213  1.00  0.00           H  
HETATM  107  H44 UNL     1      -2.919  -0.863  -7.798  1.00  0.00           H  
HETATM  108  H45 UNL     1      -2.693   1.106  -8.991  1.00  0.00           H  
HETATM  109  H46 UNL     1      -1.470   1.078  -7.669  1.00  0.00           H  
HETATM  110  H47 UNL     1      -2.313   3.305  -7.958  1.00  0.00           H  
HETATM  111  H48 UNL     1      -4.006   2.845  -7.695  1.00  0.00           H  
HETATM  112  H49 UNL     1      -1.656   2.733  -5.666  1.00  0.00           H  
HETATM  113  H50 UNL     1      -3.347   2.109  -5.338  1.00  0.00           H  
HETATM  114  H51 UNL     1      -2.678   4.989  -6.165  1.00  0.00           H  
HETATM  115  H52 UNL     1      -4.249   4.289  -5.712  1.00  0.00           H  
HETATM  116  H53 UNL     1      -3.387   3.817  -3.386  1.00  0.00           H  
HETATM  117  H54 UNL     1      -1.581   6.045  -4.407  1.00  0.00           H  
HETATM  118  H55 UNL     1      -2.410   4.876  -1.659  1.00  0.00           H  
HETATM  119  H56 UNL     1      -2.202   6.629  -1.938  1.00  0.00           H  
HETATM  120  H57 UNL     1      -0.010   4.452  -2.108  1.00  0.00           H  
HETATM  121  H58 UNL     1      -0.282   5.651  -0.797  1.00  0.00           H  
HETATM  122  H59 UNL     1       0.248   7.490  -2.450  1.00  0.00           H  
HETATM  123  H60 UNL     1       0.381   6.182  -3.712  1.00  0.00           H  
HETATM  124  H61 UNL     1       1.941   6.380  -1.063  1.00  0.00           H  
HETATM  125  H62 UNL     1       2.619   6.987  -2.603  1.00  0.00           H  
HETATM  126  H63 UNL     1       1.954   4.118  -1.741  1.00  0.00           H  
HETATM  127  H64 UNL     1       3.517   4.855  -2.084  1.00  0.00           H  
HETATM  128  H65 UNL     1       1.442   4.403  -4.298  1.00  0.00           H  
HETATM  129  H66 UNL     1       3.095   5.047  -4.449  1.00  0.00           H  
HETATM  130  H67 UNL     1       4.021   2.943  -3.487  1.00  0.00           H  
HETATM  131  H68 UNL     1       2.356   2.331  -3.303  1.00  0.00           H  
HETATM  132  H69 UNL     1       2.473   3.218  -5.981  1.00  0.00           H  
HETATM  133  H70 UNL     1       2.528   1.518  -5.467  1.00  0.00           H  
HETATM  134  H71 UNL     1       4.073   2.367  -5.721  1.00  0.00           H  
HETATM  135  H72 UNL     1      -7.421   1.052  -1.818  1.00  0.00           H  
HETATM  136  H73 UNL     1      -5.939   2.034  -1.646  1.00  0.00           H  
HETATM  137  H74 UNL     1      -7.411   0.696   0.669  1.00  0.00           H  
HETATM  138  H75 UNL     1      -7.392   2.432   0.195  1.00  0.00           H  
HETATM  139  H76 UNL     1      -4.741   1.017   0.756  1.00  0.00           H  
HETATM  140  H77 UNL     1      -5.100   2.740   0.517  1.00  0.00           H  
HETATM  141  H78 UNL     1      -6.434   3.036   2.416  1.00  0.00           H  
HETATM  142  H79 UNL     1      -6.505   1.289   2.764  1.00  0.00           H  
HETATM  143  H80 UNL     1      -5.007   2.861   4.209  1.00  0.00           H  
HETATM  144  H81 UNL     1      -3.898   2.908   2.777  1.00  0.00           H  
HETATM  145  H82 UNL     1      -4.788   0.411   4.391  1.00  0.00           H  
HETATM  146  H83 UNL     1      -3.188   1.298   4.440  1.00  0.00           H  
HETATM  147  H84 UNL     1      -4.462  -0.473   2.216  1.00  0.00           H  
HETATM  148  H85 UNL     1      -2.865   0.473   2.028  1.00  0.00           H  
HETATM  149  H86 UNL     1      -1.992  -0.939   3.936  1.00  0.00           H  
HETATM  150  H87 UNL     1      -4.218  -2.561   2.652  1.00  0.00           H  
HETATM  151  H88 UNL     1      -1.754  -3.240   4.373  1.00  0.00           H  
HETATM  152  H89 UNL     1      -3.322  -4.029   4.642  1.00  0.00           H  
HETATM  153  H90 UNL     1      -1.621  -4.187   2.059  1.00  0.00           H  
HETATM  154  H91 UNL     1      -3.233  -4.943   2.300  1.00  0.00           H  
HETATM  155  H92 UNL     1      -0.716  -5.550   3.940  1.00  0.00           H  
HETATM  156  H93 UNL     1      -2.292  -6.315   4.161  1.00  0.00           H  
HETATM  157  H94 UNL     1      -0.846  -6.309   1.411  1.00  0.00           H  
HETATM  158  H95 UNL     1      -2.372  -7.087   1.842  1.00  0.00           H  
HETATM  159  H96 UNL     1      -0.580  -8.693   1.789  1.00  0.00           H  
HETATM  160  H97 UNL     1      -1.308  -8.564   3.426  1.00  0.00           H  
HETATM  161  H98 UNL     1       1.010  -8.826   3.754  1.00  0.00           H  
HETATM  162  H99 UNL     1       0.642  -7.135   4.183  1.00  0.00           H  
HETATM  163  HA0 UNL     1       1.979  -8.095   1.570  1.00  0.00           H  
HETATM  164  HA1 UNL     1       2.792  -7.396   2.976  1.00  0.00           H  
HETATM  165  HA2 UNL     1       2.686  -5.466   1.786  1.00  0.00           H  
HETATM  166  HA3 UNL     1       1.314  -6.043   0.772  1.00  0.00           H  
HETATM  167  HA4 UNL     1       0.995  -5.301   2.389  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   75   76
CONECT    7    8   77   78
CONECT    8    9   79   80
CONECT    9   10   10   81
CONECT   10   11   82
CONECT   11   12   83   84
CONECT   12   13   85   86
CONECT   13   14   87   88
CONECT   14   15   89   90
CONECT   15   16   91   92
CONECT   16   17   93   94
CONECT   17   18   95   96
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   97   98
CONECT   22   23   44   99
CONECT   23   24  100  101
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28  102  103
CONECT   28   29  104  105
CONECT   29   30  106  107
CONECT   30   31  108  109
CONECT   31   32  110  111
CONECT   32   33  112  113
CONECT   33   34  114  115
CONECT   34   35   35  116
CONECT   35   36  117
CONECT   36   37  118  119
CONECT   37   38  120  121
CONECT   38   39  122  123
CONECT   39   40  124  125
CONECT   40   41  126  127
CONECT   41   42  128  129
CONECT   42   43  130  131
CONECT   43  132  133  134
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  135  136
CONECT   48   49  137  138
CONECT   49   50  139  140
CONECT   50   51  141  142
CONECT   51   52  143  144
CONECT   52   53  145  146
CONECT   53   54  147  148
CONECT   54   55   55  149
CONECT   55   56  150
CONECT   56   57  151  152
CONECT   57   58  153  154
CONECT   58   59  155  156
CONECT   59   60  157  158
CONECT   60   61  159  160
CONECT   61   62  161  162
CONECT   62   63  163  164
CONECT   63  165  166  167
END
Download

SMILES for HMDB0244467 (2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate)

CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
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INCHI for HMDB0244467 (2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate)

InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoic acidGenerator
Glycerol trioleateHMDB
Glycerol, trioleylHMDB
TrielaidinHMDB
Trioleate glycerinHMDB
Trioleate, glycerolHMDB
Trioleate-glycerinHMDB
TrioleinHMDB
TrioleoylglycerolHMDB
Trioleyl glycerolHMDB
Chemical FormulaC57H104O6
Average Molecular Weight885.453
Monoisotopic Molecular Weight884.783291069
IUPAC Name1,3-bis(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate
Traditional Name1,3-bis(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
InChI Identifier
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3
InChI KeyPHYFQTYBJUILEZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10.82ALOGPS
logP20.51ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity272.25 m³·mol⁻¹ChemAxon
Polarizability119.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+324.12830932474
DeepCCS[M-H]-321.73330932474
DeepCCS[M-2H]-354.61730932474
DeepCCS[M+Na]+330.04130932474
AllCCS[M+H]+325.932859911
AllCCS[M+H-H2O]+326.132859911
AllCCS[M+NH4]+325.732859911
AllCCS[M+Na]+325.632859911
AllCCS[M-H]-280.232859911
AllCCS[M+Na-2H]-287.232859911
AllCCS[M+HCOO]-294.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoateCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC5625.5Standard polar33892256
2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoateCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC6141.2Standard non polar33892256
2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoateCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC6143.6Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate 10V, Positive-QTOFsplash10-0006-0000000090-c3421f8aa464f3fa874b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate 20V, Positive-QTOFsplash10-0006-0000000090-c3421f8aa464f3fa874b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate 40V, Positive-QTOFsplash10-0a56-0090009090-5cd9bd7ec393b6ab51f42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate 10V, Positive-QTOFsplash10-0udi-0000000009-b51e216d371e6bc4a1982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate 20V, Positive-QTOFsplash10-0udi-0000000009-b51e216d371e6bc4a1982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate 40V, Positive-QTOFsplash10-0udr-0010009061-6d3b331ae3f28cb286122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate 10V, Positive-QTOFsplash10-0a4i-0000000009-097b30c1482aeffb7a6d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate 20V, Positive-QTOFsplash10-0a4i-0000000009-097b30c1482aeffb7a6d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Di(octadec-9-enoyloxy)propyl octadec-9-enoate 40V, Positive-QTOFsplash10-0a4i-0000000009-097b30c1482aeffb7a6d2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28948
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31207
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]