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Showing metabocard for 1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol (HMDB0258949)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:49:10 UTC
Update Date2021-09-26 23:16:12 UTC
HMDB IDHMDB0258949
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
Description2-(octadec-9-enoyloxy)-3-(octadecanoyloxy)propyl octadeca-9,12,15-trienoate belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review very few articles have been published on 2-(octadec-9-enoyloxy)-3-(octadecanoyloxy)propyl octadeca-9,12,15-trienoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-octadecanoyl-2-(9z-octadecenoyl)-3-(9z,12z,15z-octadecatrienoyl)-sn-glycerol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258949 (1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol)


  Mrv1652309112122492D          

 63 62  0  0  0  0            999 V2000
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M  END
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3D MOL for HMDB0258949 (1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol)

HMDB0258949
     RDKit          3D
1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
165164  0  0  0  0  0  0  0  0999 V2000
    3.5448    4.8870   -4.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0258949 (1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol)


  Mrv1652309112122492D          

 63 62  0  0  0  0            999 V2000
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 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258949

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H102O6/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/h7,10,16,19,25,27-28,30,54H,4-6,8-9,11-15,17-18,20-24,26,29,31-53H2,1-3H3

> <INCHI_KEY>
BRLGHZXETDWABO-UHFFFAOYSA-N

> <FORMULA>
C57H102O6

> <MOLECULAR_WEIGHT>
883.437

> <EXACT_MASS>
882.767641004

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
117.3921556285674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(octadec-9-enoyloxy)-3-(octadecanoyloxy)propyl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
10.81

> <JCHEM_LOGP>
20.143873047666673

> <ALOGPS_LOGS>
-8.12

> <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>
273.3627

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(octadec-9-enoyloxy)-3-(octadecanoyloxy)propyl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258949 (1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol)

HMDB0258949
     RDKit          3D
1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
165164  0  0  0  0  0  0  0  0999 V2000
    3.5448    4.8870   -4.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    3.5501   -4.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1649    2.6620   -6.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    2.7166   -7.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4916    0.9521    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    1.2134    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  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  1  0
 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
  4 70  1  0
  5 71  1  0
  5 72  1  0
  6 73  1  0
  7 74  1  0
  8 75  1  0
  8 76  1  0
  9 77  1  0
 10 78  1  0
 11 79  1  0
 11 80  1  0
 12 81  1  0
 12 82  1  0
 13 83  1  0
 13 84  1  0
 14 85  1  0
 14 86  1  0
 15 87  1  0
 15 88  1  0
 16 89  1  0
 16 90  1  0
 17 91  1  0
 17 92  1  0
 21 93  1  0
 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
 41127  1  0
 42128  1  0
 42129  1  0
 43130  1  0
 43131  1  0
 43132  1  0
 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
 52144  1  0
 53145  1  0
 53146  1  0
 54147  1  0
 55148  1  0
 56149  1  0
 56150  1  0
 57151  1  0
 57152  1  0
 58153  1  0
 58154  1  0
 59155  1  0
 59156  1  0
 60157  1  0
 60158  1  0
 61159  1  0
 61160  1  0
 62161  1  0
 62162  1  0
 63163  1  0
 63164  1  0
 63165  1  0
M  END
Download

PDB for HMDB0258949 (1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      29.673  18.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.010  19.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.344  18.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      52.345  20.982   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      53.679  18.672   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      55.013  19.442   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      59.014  18.672   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      60.347  20.982   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      71.017  19.442   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      72.350  18.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      73.684  19.442   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      73.684  20.982   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      75.018  21.752   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      75.018  23.292   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      73.684  24.062   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      73.684  25.602   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      72.350  26.372   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      71.017  25.602   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      56.346  17.132   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      55.013  16.362   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      53.679  17.132   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      55.013  14.822   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      53.679  14.052   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      53.679  12.512   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      52.345  11.742   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      52.345  10.202   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      51.012   9.432   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      51.012   7.892   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      49.678   7.122   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      49.678   5.582   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      48.344   4.812   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      47.010   5.582   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      45.677   4.812   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      44.343   5.582   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      43.009   4.812   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      41.676   5.582   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      40.342   4.812   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      39.008   5.582   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 HMDB0258949 (1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol)

COMPND    HMDB0258949
HETATM    1  C1  UNL     1       3.545   4.887  -4.168  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.750   3.550  -4.863  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.095   3.543  -6.184  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.165   2.662  -6.494  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.539   2.717  -7.861  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.090   2.883  -7.753  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.834   2.082  -8.295  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.573   0.908  -9.087  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.093  -0.398  -8.729  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.838  -0.905  -7.838  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.585  -0.426  -6.670  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.209  -1.116  -5.403  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.859  -0.851  -4.862  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.501  -1.749  -3.719  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.379  -1.866  -2.579  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.698  -0.670  -1.702  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.652  -1.160  -0.622  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.144  -0.294   0.381  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.405  -0.427   0.695  1.00  0.00           O  
HETATM   20  O2  UNL     1      -2.515   0.705   1.133  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.341   1.331   2.083  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.788   2.374   2.943  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.592   1.922   3.767  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.962   0.804   4.543  1.00  0.00           O  
HETATM   25  C22 UNL     1      -1.002   0.232   5.408  1.00  0.00           C  
HETATM   26  O4  UNL     1       0.136   0.830   5.378  1.00  0.00           O  
HETATM   27  C23 UNL     1      -1.225  -0.912   6.263  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.542  -2.211   5.654  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.579  -2.828   4.706  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.341  -2.104   3.434  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.626  -2.770   2.496  1.00  0.00           C  
HETATM   32  C28 UNL     1       2.040  -2.910   3.111  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.868  -3.533   2.063  1.00  0.00           C  
HETATM   34  C30 UNL     1       4.279  -3.765   2.166  1.00  0.00           C  
HETATM   35  C31 UNL     1       5.026  -4.597   3.118  1.00  0.00           C  
HETATM   36  C32 UNL     1       4.643  -6.026   3.231  1.00  0.00           C  
HETATM   37  C33 UNL     1       3.423  -6.351   4.022  1.00  0.00           C  
HETATM   38  C34 UNL     1       3.572  -6.346   5.483  1.00  0.00           C  
HETATM   39  C35 UNL     1       4.055  -5.289   6.330  1.00  0.00           C  
HETATM   40  C36 UNL     1       3.363  -3.983   6.397  1.00  0.00           C  
HETATM   41  C37 UNL     1       4.107  -3.127   7.465  1.00  0.00           C  
HETATM   42  C38 UNL     1       3.395  -1.778   7.556  1.00  0.00           C  
HETATM   43  C39 UNL     1       4.060  -0.898   8.574  1.00  0.00           C  
HETATM   44  O5  UNL     1      -2.361   3.492   2.184  1.00  0.00           O  
HETATM   45  C40 UNL     1      -2.924   4.761   2.340  1.00  0.00           C  
HETATM   46  O6  UNL     1      -3.850   4.876   3.182  1.00  0.00           O  
HETATM   47  C41 UNL     1      -2.432   5.922   1.536  1.00  0.00           C  
HETATM   48  C42 UNL     1      -3.032   5.898   0.159  1.00  0.00           C  
HETATM   49  C43 UNL     1      -4.531   6.044   0.215  1.00  0.00           C  
HETATM   50  C44 UNL     1      -5.113   5.974  -1.203  1.00  0.00           C  
HETATM   51  C45 UNL     1      -4.853   4.608  -1.726  1.00  0.00           C  
HETATM   52  C46 UNL     1      -5.237   4.385  -3.177  1.00  0.00           C  
HETATM   53  C47 UNL     1      -4.392   5.315  -4.055  1.00  0.00           C  
HETATM   54  C48 UNL     1      -2.940   5.051  -3.741  1.00  0.00           C  
HETATM   55  C49 UNL     1      -2.151   6.002  -3.297  1.00  0.00           C  
HETATM   56  C50 UNL     1      -0.751   5.988  -2.923  1.00  0.00           C  
HETATM   57  C51 UNL     1      -0.019   4.700  -2.903  1.00  0.00           C  
HETATM   58  C52 UNL     1      -0.532   3.751  -1.841  1.00  0.00           C  
HETATM   59  C53 UNL     1       0.161   2.432  -1.792  1.00  0.00           C  
HETATM   60  C54 UNL     1       1.647   2.516  -1.496  1.00  0.00           C  
HETATM   61  C55 UNL     1       2.143   1.089  -1.493  1.00  0.00           C  
HETATM   62  C56 UNL     1       3.600   0.950  -1.212  1.00  0.00           C  
HETATM   63  C57 UNL     1       4.015   1.489   0.122  1.00  0.00           C  
HETATM   64  H1  UNL     1       2.530   5.257  -4.432  1.00  0.00           H  
HETATM   65  H2  UNL     1       4.262   5.655  -4.583  1.00  0.00           H  
HETATM   66  H3  UNL     1       3.606   4.815  -3.076  1.00  0.00           H  
HETATM   67  H4  UNL     1       3.348   2.740  -4.257  1.00  0.00           H  
HETATM   68  H5  UNL     1       4.857   3.418  -4.953  1.00  0.00           H  
HETATM   69  H6  UNL     1       3.388   4.280  -6.916  1.00  0.00           H  
HETATM   70  H7  UNL     1       1.876   1.924  -5.766  1.00  0.00           H  
HETATM   71  H8  UNL     1       1.802   1.780  -8.357  1.00  0.00           H  
HETATM   72  H9  UNL     1       2.030   3.534  -8.440  1.00  0.00           H  
HETATM   73  H10 UNL     1      -0.297   3.750  -7.170  1.00  0.00           H  
HETATM   74  H11 UNL     1      -1.883   2.362  -8.116  1.00  0.00           H  
HETATM   75  H12 UNL     1       0.531   0.858  -9.359  1.00  0.00           H  
HETATM   76  H13 UNL     1      -1.003   1.087 -10.166  1.00  0.00           H  
HETATM   77  H14 UNL     1      -0.704  -1.184  -9.484  1.00  0.00           H  
HETATM   78  H15 UNL     1      -1.980  -2.051  -7.958  1.00  0.00           H  
HETATM   79  H16 UNL     1      -2.335   0.662  -6.530  1.00  0.00           H  
HETATM   80  H17 UNL     1      -3.692  -0.417  -6.840  1.00  0.00           H  
HETATM   81  H18 UNL     1      -2.453  -2.222  -5.442  1.00  0.00           H  
HETATM   82  H19 UNL     1      -2.950  -0.744  -4.623  1.00  0.00           H  
HETATM   83  H20 UNL     1      -0.800   0.225  -4.564  1.00  0.00           H  
HETATM   84  H21 UNL     1      -0.105  -0.997  -5.652  1.00  0.00           H  
HETATM   85  H22 UNL     1       0.506  -1.358  -3.348  1.00  0.00           H  
HETATM   86  H23 UNL     1      -0.225  -2.747  -4.176  1.00  0.00           H  
HETATM   87  H24 UNL     1      -0.880  -2.597  -1.845  1.00  0.00           H  
HETATM   88  H25 UNL     1      -2.347  -2.421  -2.793  1.00  0.00           H  
HETATM   89  H26 UNL     1      -0.751  -0.443  -1.163  1.00  0.00           H  
HETATM   90  H27 UNL     1      -2.039   0.209  -2.230  1.00  0.00           H  
HETATM   91  H28 UNL     1      -2.237  -2.143  -0.196  1.00  0.00           H  
HETATM   92  H29 UNL     1      -3.530  -1.564  -1.231  1.00  0.00           H  
HETATM   93  H30 UNL     1      -4.268   1.763   1.591  1.00  0.00           H  
HETATM   94  H31 UNL     1      -3.763   0.500   2.720  1.00  0.00           H  
HETATM   95  H32 UNL     1      -3.588   2.755   3.635  1.00  0.00           H  
HETATM   96  H33 UNL     1      -0.772   1.626   3.091  1.00  0.00           H  
HETATM   97  H34 UNL     1      -1.289   2.786   4.425  1.00  0.00           H  
HETATM   98  H35 UNL     1      -0.337  -0.968   6.968  1.00  0.00           H  
HETATM   99  H36 UNL     1      -2.062  -0.619   6.981  1.00  0.00           H  
HETATM  100  H37 UNL     1      -1.792  -2.945   6.497  1.00  0.00           H  
HETATM  101  H38 UNL     1      -2.565  -2.108   5.156  1.00  0.00           H  
HETATM  102  H39 UNL     1      -1.012  -3.839   4.424  1.00  0.00           H  
HETATM  103  H40 UNL     1       0.384  -3.101   5.210  1.00  0.00           H  
HETATM  104  H41 UNL     1      -1.307  -2.017   2.829  1.00  0.00           H  
HETATM  105  H42 UNL     1      -0.046  -1.040   3.587  1.00  0.00           H  
HETATM  106  H43 UNL     1       0.263  -3.797   2.249  1.00  0.00           H  
HETATM  107  H44 UNL     1       0.723  -2.218   1.551  1.00  0.00           H  
HETATM  108  H45 UNL     1       1.861  -3.556   3.996  1.00  0.00           H  
HETATM  109  H46 UNL     1       2.360  -1.916   3.430  1.00  0.00           H  
HETATM  110  H47 UNL     1       2.723  -2.844   1.129  1.00  0.00           H  
HETATM  111  H48 UNL     1       2.272  -4.442   1.706  1.00  0.00           H  
HETATM  112  H49 UNL     1       4.731  -3.973   1.093  1.00  0.00           H  
HETATM  113  H50 UNL     1       4.768  -2.702   2.289  1.00  0.00           H  
HETATM  114  H51 UNL     1       6.115  -4.599   2.732  1.00  0.00           H  
HETATM  115  H52 UNL     1       5.158  -4.078   4.108  1.00  0.00           H  
HETATM  116  H53 UNL     1       5.497  -6.569   3.743  1.00  0.00           H  
HETATM  117  H54 UNL     1       4.631  -6.492   2.215  1.00  0.00           H  
HETATM  118  H55 UNL     1       2.547  -5.728   3.685  1.00  0.00           H  
HETATM  119  H56 UNL     1       3.052  -7.407   3.756  1.00  0.00           H  
HETATM  120  H57 UNL     1       4.206  -7.291   5.720  1.00  0.00           H  
HETATM  121  H58 UNL     1       2.542  -6.682   5.895  1.00  0.00           H  
HETATM  122  H59 UNL     1       4.040  -5.690   7.410  1.00  0.00           H  
HETATM  123  H60 UNL     1       5.181  -5.126   6.206  1.00  0.00           H  
HETATM  124  H61 UNL     1       3.468  -3.366   5.496  1.00  0.00           H  
HETATM  125  H62 UNL     1       2.314  -4.103   6.668  1.00  0.00           H  
HETATM  126  H63 UNL     1       4.040  -3.668   8.426  1.00  0.00           H  
HETATM  127  H64 UNL     1       5.135  -2.958   7.110  1.00  0.00           H  
HETATM  128  H65 UNL     1       2.307  -1.965   7.794  1.00  0.00           H  
HETATM  129  H66 UNL     1       3.405  -1.281   6.568  1.00  0.00           H  
HETATM  130  H67 UNL     1       4.754  -0.164   8.090  1.00  0.00           H  
HETATM  131  H68 UNL     1       4.720  -1.560   9.198  1.00  0.00           H  
HETATM  132  H69 UNL     1       3.330  -0.412   9.233  1.00  0.00           H  
HETATM  133  H70 UNL     1      -2.550   6.879   2.063  1.00  0.00           H  
HETATM  134  H71 UNL     1      -1.332   5.736   1.410  1.00  0.00           H  
HETATM  135  H72 UNL     1      -2.591   6.728  -0.476  1.00  0.00           H  
HETATM  136  H73 UNL     1      -2.673   4.975  -0.317  1.00  0.00           H  
HETATM  137  H74 UNL     1      -4.940   5.235   0.818  1.00  0.00           H  
HETATM  138  H75 UNL     1      -4.750   7.063   0.594  1.00  0.00           H  
HETATM  139  H76 UNL     1      -4.767   6.800  -1.822  1.00  0.00           H  
HETATM  140  H77 UNL     1      -6.224   6.098  -1.079  1.00  0.00           H  
HETATM  141  H78 UNL     1      -3.804   4.348  -1.658  1.00  0.00           H  
HETATM  142  H79 UNL     1      -5.396   3.884  -1.060  1.00  0.00           H  
HETATM  143  H80 UNL     1      -6.316   4.558  -3.309  1.00  0.00           H  
HETATM  144  H81 UNL     1      -5.017   3.335  -3.421  1.00  0.00           H  
HETATM  145  H82 UNL     1      -4.629   5.141  -5.112  1.00  0.00           H  
HETATM  146  H83 UNL     1      -4.606   6.358  -3.795  1.00  0.00           H  
HETATM  147  H84 UNL     1      -2.608   4.051  -3.931  1.00  0.00           H  
HETATM  148  H85 UNL     1      -2.675   6.993  -3.194  1.00  0.00           H  
HETATM  149  H86 UNL     1      -0.677   6.421  -1.888  1.00  0.00           H  
HETATM  150  H87 UNL     1      -0.196   6.681  -3.602  1.00  0.00           H  
HETATM  151  H88 UNL     1       1.038   4.921  -2.631  1.00  0.00           H  
HETATM  152  H89 UNL     1       0.011   4.186  -3.888  1.00  0.00           H  
HETATM  153  H90 UNL     1      -0.469   4.270  -0.827  1.00  0.00           H  
HETATM  154  H91 UNL     1      -1.595   3.578  -1.992  1.00  0.00           H  
HETATM  155  H92 UNL     1      -0.360   1.853  -0.971  1.00  0.00           H  
HETATM  156  H93 UNL     1      -0.056   1.882  -2.728  1.00  0.00           H  
HETATM  157  H94 UNL     1       1.757   3.015  -0.516  1.00  0.00           H  
HETATM  158  H95 UNL     1       2.176   3.139  -2.236  1.00  0.00           H  
HETATM  159  H96 UNL     1       1.588   0.466  -0.764  1.00  0.00           H  
HETATM  160  H97 UNL     1       1.937   0.638  -2.485  1.00  0.00           H  
HETATM  161  H98 UNL     1       4.224   1.505  -1.975  1.00  0.00           H  
HETATM  162  H99 UNL     1       3.948  -0.101  -1.270  1.00  0.00           H  
HETATM  163  HA0 UNL     1       3.963   2.576   0.222  1.00  0.00           H  
HETATM  164  HA1 UNL     1       3.492   0.952   0.962  1.00  0.00           H  
HETATM  165  HA2 UNL     1       5.095   1.213   0.267  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4    4   69
CONECT    4    5   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   44   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   42  126  127
CONECT   42   43  128  129
CONECT   43  130  131  132
CONECT   44   45
CONECT   45   46   46   47
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  143  144
CONECT   53   54  145  146
CONECT   54   55   55  147
CONECT   55   56  148
CONECT   56   57  149  150
CONECT   57   58  151  152
CONECT   58   59  153  154
CONECT   59   60  155  156
CONECT   60   61  157  158
CONECT   61   62  159  160
CONECT   62   63  161  162
CONECT   63  163  164  165
END
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SMILES for HMDB0258949 (1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol)

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC
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INCHI for HMDB0258949 (1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol)

InChI=1S/C57H102O6/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/h7,10,16,19,25,27-28,30,54H,4-6,8-9,11-15,17-18,20-24,26,29,31-53H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(Octadec-9-enoyloxy)-3-(octadecanoyloxy)propyl octadeca-9,12,15-trienoic acidGenerator
Chemical FormulaC57H102O6
Average Molecular Weight883.437
Monoisotopic Molecular Weight882.767641004
IUPAC Name2-(octadec-9-enoyloxy)-3-(octadecanoyloxy)propyl octadeca-9,12,15-trienoate
Traditional Name2-(octadec-9-enoyloxy)-3-(octadecanoyloxy)propyl octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC
InChI Identifier
InChI=1S/C57H102O6/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/h7,10,16,19,25,27-28,30,54H,4-6,8-9,11-15,17-18,20-24,26,29,31-53H2,1-3H3
InChI KeyBRLGHZXETDWABO-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
  • 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 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
logP10.81ALOGPS
logP20.14ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity273.36 m³·mol⁻¹ChemAxon
Polarizability117.39 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]+323.33530932474
DeepCCS[M-H]-320.9430932474
DeepCCS[M-2H]-353.95830932474
DeepCCS[M+Na]+329.24830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerolCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC6040.3Standard polar33892256
1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerolCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC6126.8Standard non polar33892256
1-Octadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerolCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC6125.8Semi standard non polar33892256
Spectra
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 ID21230989
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]