Showing metabocard for 1,2-di-(9Z)-octadecenoyl-3-octadecanoyl-sn-glycerol (MMDBc0054133)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:54:35 UTC
Update Date2022-09-01 02:27:29 UTC
MiMeDB IDMMDBc0054133
Metabolite Identification
Common Name1,2-di-(9Z)-octadecenoyl-3-octadecanoyl-sn-glycerol
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055b76dfbc208>

TG(18:0/18:1(9Z)/18:1(9Z))
  Mrv1652304052008292D          

 64 63  0  0  0  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x000055b76dfbc208>

HMDB0005403
     RDKit          3D
TG(18:0/18:1(9Z)/18:1(9Z))
169168  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for #<Metabolite:0x000055b76dfbc208>

TG(18:0/18:1(9Z)/18:1(9Z))
  Mrv1652304052008292D          

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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054133

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H106O6/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/h25,27-28,30,54H,4-24,26,29,31-53H2,1-3H3/b28-25-,30-27-/t54-/m1/s1

> <INCHI_KEY>
RYNHWWNZNIGDAQ-WNMJAFDRSA-N

> <FORMULA>
C57H106O6

> <MOLECULAR_WEIGHT>
887.469

> <EXACT_MASS>
886.798941133

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
118.9956064195991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
20.867716361000003

> <ALOGPS_LOGS>
-8.07

> <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>
271.1295

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x000055b76dfbc208>

HMDB0005403
     RDKit          3D
TG(18:0/18:1(9Z)/18:1(9Z))
169168  0  0  0  0  0  0  0  0999 V2000
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   -2.8714   -2.7998   -4.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2808   -3.0692   -3.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -2.2744   -2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0753    3.2803    3.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    3.9447    4.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1484    5.0629    2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    3.2410    2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    2.2257    3.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    3.3657    4.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    4.9966    4.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    5.0805    6.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010    3.6181    5.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    3.4177    6.5934 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  0
 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  0
 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
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 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  6
 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
 34117  1  0
 35118  1  0
 35119  1  0
 36120  1  0
 36121  1  0
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 40128  1  0
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 41130  1  0
 41131  1  0
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 47137  1  0
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 59160  1  0
 60161  1  0
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 61163  1  0
 61164  1  0
 62165  1  0
 62166  1  0
 63167  1  0
 63168  1  0
 63169  1  0
M  END
Download

PDB for #<Metabolite:0x000055b76dfbc208>

HEADER    PROTEIN                                 05-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TG(18:0/18:1(9Z)/18:1(9Z))                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-APR-20         0                                  
HETATM    1  C   UNK     0      45.068 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.274 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.480 -12.096   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.068 -10.024   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.874 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.684 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.735  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.735  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.735 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.402  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.069 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.736  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.403 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.070  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.737 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.404  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.071 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.738  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.405 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.072  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.739 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.406  -9.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.073 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.540 -15.974   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      40.540 -17.414   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      39.207 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.874 -15.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.541 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.208 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.875 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.542 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.209 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.876 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.336 -15.974   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.003 -15.203   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.670 -15.974   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.337 -15.203   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.004 -15.974   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.671 -15.203   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.338 -15.974   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.005 -15.203   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.672 -15.974   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      38.352 -12.362   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      38.352 -10.922   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      37.019 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.686 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.353 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.020 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.687 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.354 -12.362   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.148 -12.362   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.815 -13.133   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.482 -12.362   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.149 -13.133   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.816 -12.362   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.483 -13.133   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.150 -12.362   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.817 -13.133   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      15.484 -12.362   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   46                                                       
CONECT    6    2   27                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    6   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   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   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46    5   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   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   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  126    0
END
Download

3D PDB for #<Metabolite:0x000055b76dfbc208>

COMPND    HMDB0005403
HETATM    1  C1  UNL     1       0.462   0.549   6.367  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.292  -0.896   5.898  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.475  -1.679   6.926  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.683  -3.090   6.482  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.594  -3.864   6.285  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.271  -5.279   5.834  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.378  -5.322   4.477  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.781  -6.737   4.102  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.316  -7.705   4.138  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.732  -8.414   3.141  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.194  -8.387   1.762  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.357  -8.105   0.846  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.093  -6.846   1.053  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.220  -5.619   0.763  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.038  -4.384   0.960  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.416  -3.073   0.639  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.975  -2.977  -0.788  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.477  -1.639  -1.203  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.556  -0.608  -0.508  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.109  -1.525  -2.434  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.625  -0.370  -3.066  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.295  -0.830  -4.364  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.299   0.231  -5.434  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.223  -0.453  -6.630  1.00  0.00           O  
HETATM   25  C22 UNL     1      -1.182  -0.120  -7.937  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.269   1.042  -8.281  1.00  0.00           O  
HETATM   27  C23 UNL     1      -1.005  -1.285  -8.924  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.573  -1.263  -9.148  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.140  -1.064  -7.802  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.625  -1.069  -7.564  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.728  -0.579  -6.109  1.00  0.00           C  
HETATM   32  C28 UNL     1       4.075  -0.487  -5.509  1.00  0.00           C  
HETATM   33  C29 UNL     1       3.850   0.211  -4.126  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.439   1.629  -4.384  1.00  0.00           C  
HETATM   35  C31 UNL     1       3.021   2.412  -3.138  1.00  0.00           C  
HETATM   36  C32 UNL     1       2.730   3.811  -3.660  1.00  0.00           C  
HETATM   37  C33 UNL     1       2.174   4.756  -2.641  1.00  0.00           C  
HETATM   38  C34 UNL     1       2.046   6.115  -3.330  1.00  0.00           C  
HETATM   39  C35 UNL     1       1.413   7.169  -2.494  1.00  0.00           C  
HETATM   40  C36 UNL     1      -0.042   6.834  -2.185  1.00  0.00           C  
HETATM   41  C37 UNL     1      -0.690   7.895  -1.311  1.00  0.00           C  
HETATM   42  C38 UNL     1      -2.142   7.495  -1.148  1.00  0.00           C  
HETATM   43  C39 UNL     1      -2.854   8.480  -0.249  1.00  0.00           C  
HETATM   44  O5  UNL     1      -2.344  -1.595  -4.131  1.00  0.00           O  
HETATM   45  C40 UNL     1      -2.871  -2.800  -4.196  1.00  0.00           C  
HETATM   46  O6  UNL     1      -2.257  -3.751  -4.678  1.00  0.00           O  
HETATM   47  C41 UNL     1      -4.281  -3.069  -3.656  1.00  0.00           C  
HETATM   48  C42 UNL     1      -4.314  -2.274  -2.322  1.00  0.00           C  
HETATM   49  C43 UNL     1      -3.232  -2.903  -1.489  1.00  0.00           C  
HETATM   50  C44 UNL     1      -2.945  -2.088  -0.280  1.00  0.00           C  
HETATM   51  C45 UNL     1      -4.147  -1.830   0.555  1.00  0.00           C  
HETATM   52  C46 UNL     1      -3.718  -1.053   1.796  1.00  0.00           C  
HETATM   53  C47 UNL     1      -2.991   0.227   1.408  1.00  0.00           C  
HETATM   54  C48 UNL     1      -3.863   1.055   0.605  1.00  0.00           C  
HETATM   55  C49 UNL     1      -4.193   2.276   0.919  1.00  0.00           C  
HETATM   56  C50 UNL     1      -3.725   2.973   2.112  1.00  0.00           C  
HETATM   57  C51 UNL     1      -2.979   4.255   1.773  1.00  0.00           C  
HETATM   58  C52 UNL     1      -1.772   4.102   0.940  1.00  0.00           C  
HETATM   59  C53 UNL     1      -0.633   3.318   1.519  1.00  0.00           C  
HETATM   60  C54 UNL     1      -0.105   4.003   2.783  1.00  0.00           C  
HETATM   61  C55 UNL     1       1.075   3.280   3.366  1.00  0.00           C  
HETATM   62  C56 UNL     1       1.593   3.945   4.604  1.00  0.00           C  
HETATM   63  C57 UNL     1       0.597   4.036   5.716  1.00  0.00           C  
HETATM   64  H1  UNL     1      -0.144   0.661   7.315  1.00  0.00           H  
HETATM   65  H2  UNL     1       1.504   0.748   6.621  1.00  0.00           H  
HETATM   66  H3  UNL     1       0.095   1.227   5.562  1.00  0.00           H  
HETATM   67  H4  UNL     1      -0.274  -0.908   4.934  1.00  0.00           H  
HETATM   68  H5  UNL     1       1.303  -1.335   5.808  1.00  0.00           H  
HETATM   69  H6  UNL     1      -1.418  -1.200   7.211  1.00  0.00           H  
HETATM   70  H7  UNL     1       0.129  -1.741   7.882  1.00  0.00           H  
HETATM   71  H8  UNL     1      -1.268  -3.098   5.541  1.00  0.00           H  
HETATM   72  H9  UNL     1      -1.299  -3.596   7.291  1.00  0.00           H  
HETATM   73  H10 UNL     1       1.164  -3.889   7.226  1.00  0.00           H  
HETATM   74  H11 UNL     1       1.264  -3.348   5.540  1.00  0.00           H  
HETATM   75  H12 UNL     1      -0.322  -5.749   6.634  1.00  0.00           H  
HETATM   76  H13 UNL     1       1.259  -5.810   5.838  1.00  0.00           H  
HETATM   77  H14 UNL     1       0.405  -4.983   3.735  1.00  0.00           H  
HETATM   78  H15 UNL     1      -1.227  -4.632   4.389  1.00  0.00           H  
HETATM   79  H16 UNL     1      -1.554  -7.068   4.866  1.00  0.00           H  
HETATM   80  H17 UNL     1      -1.281  -6.649   3.100  1.00  0.00           H  
HETATM   81  H18 UNL     1       0.819  -7.834   5.106  1.00  0.00           H  
HETATM   82  H19 UNL     1       1.568  -9.119   3.310  1.00  0.00           H  
HETATM   83  H20 UNL     1      -0.629  -7.694   1.587  1.00  0.00           H  
HETATM   84  H21 UNL     1      -0.179  -9.425   1.526  1.00  0.00           H  
HETATM   85  H22 UNL     1       2.038  -9.006   0.822  1.00  0.00           H  
HETATM   86  H23 UNL     1       0.957  -8.090  -0.225  1.00  0.00           H  
HETATM   87  H24 UNL     1       2.926  -6.827   0.293  1.00  0.00           H  
HETATM   88  H25 UNL     1       2.547  -6.753   2.075  1.00  0.00           H  
HETATM   89  H26 UNL     1       0.372  -5.688   1.462  1.00  0.00           H  
HETATM   90  H27 UNL     1       0.923  -5.724  -0.308  1.00  0.00           H  
HETATM   91  H28 UNL     1       2.413  -4.369   2.031  1.00  0.00           H  
HETATM   92  H29 UNL     1       2.980  -4.505   0.369  1.00  0.00           H  
HETATM   93  H30 UNL     1       0.553  -2.934   1.346  1.00  0.00           H  
HETATM   94  H31 UNL     1       2.128  -2.227   0.862  1.00  0.00           H  
HETATM   95  H32 UNL     1       0.169  -3.732  -0.992  1.00  0.00           H  
HETATM   96  H33 UNL     1       1.809  -3.273  -1.458  1.00  0.00           H  
HETATM   97  H34 UNL     1       0.217   0.330  -3.259  1.00  0.00           H  
HETATM   98  H35 UNL     1      -1.349   0.117  -2.385  1.00  0.00           H  
HETATM   99  H36 UNL     1      -0.425  -1.562  -4.768  1.00  0.00           H  
HETATM  100  H37 UNL     1      -2.121   0.957  -5.329  1.00  0.00           H  
HETATM  101  H38 UNL     1      -0.364   0.842  -5.232  1.00  0.00           H  
HETATM  102  H39 UNL     1      -1.204  -2.240  -8.474  1.00  0.00           H  
HETATM  103  H40 UNL     1      -1.470  -1.131  -9.863  1.00  0.00           H  
HETATM  104  H41 UNL     1       0.815  -2.254  -9.558  1.00  0.00           H  
HETATM  105  H42 UNL     1       0.738  -0.476  -9.889  1.00  0.00           H  
HETATM  106  H43 UNL     1       0.700  -1.783  -7.056  1.00  0.00           H  
HETATM  107  H44 UNL     1       0.794  -0.032  -7.392  1.00  0.00           H  
HETATM  108  H45 UNL     1       3.216  -0.467  -8.250  1.00  0.00           H  
HETATM  109  H46 UNL     1       3.014  -2.105  -7.570  1.00  0.00           H  
HETATM  110  H47 UNL     1       2.155  -1.355  -5.470  1.00  0.00           H  
HETATM  111  H48 UNL     1       2.088   0.318  -5.996  1.00  0.00           H  
HETATM  112  H49 UNL     1       4.447  -1.501  -5.274  1.00  0.00           H  
HETATM  113  H50 UNL     1       4.789   0.117  -6.090  1.00  0.00           H  
HETATM  114  H51 UNL     1       4.806   0.194  -3.592  1.00  0.00           H  
HETATM  115  H52 UNL     1       3.055  -0.326  -3.571  1.00  0.00           H  
HETATM  116  H53 UNL     1       4.387   2.185  -4.719  1.00  0.00           H  
HETATM  117  H54 UNL     1       2.653   1.785  -5.115  1.00  0.00           H  
HETATM  118  H55 UNL     1       3.860   2.496  -2.435  1.00  0.00           H  
HETATM  119  H56 UNL     1       2.160   1.975  -2.623  1.00  0.00           H  
HETATM  120  H57 UNL     1       3.714   4.227  -4.038  1.00  0.00           H  
HETATM  121  H58 UNL     1       2.035   3.784  -4.516  1.00  0.00           H  
HETATM  122  H59 UNL     1       2.806   4.870  -1.735  1.00  0.00           H  
HETATM  123  H60 UNL     1       1.158   4.417  -2.311  1.00  0.00           H  
HETATM  124  H61 UNL     1       1.451   6.011  -4.271  1.00  0.00           H  
HETATM  125  H62 UNL     1       3.051   6.482  -3.643  1.00  0.00           H  
HETATM  126  H63 UNL     1       1.422   8.154  -2.996  1.00  0.00           H  
HETATM  127  H64 UNL     1       1.916   7.310  -1.511  1.00  0.00           H  
HETATM  128  H65 UNL     1      -0.563   6.810  -3.162  1.00  0.00           H  
HETATM  129  H66 UNL     1      -0.093   5.852  -1.701  1.00  0.00           H  
HETATM  130  H67 UNL     1      -0.179   7.954  -0.323  1.00  0.00           H  
HETATM  131  H68 UNL     1      -0.636   8.896  -1.772  1.00  0.00           H  
HETATM  132  H69 UNL     1      -2.285   6.470  -0.786  1.00  0.00           H  
HETATM  133  H70 UNL     1      -2.642   7.552  -2.174  1.00  0.00           H  
HETATM  134  H71 UNL     1      -3.942   8.191  -0.191  1.00  0.00           H  
HETATM  135  H72 UNL     1      -2.701   9.519  -0.557  1.00  0.00           H  
HETATM  136  H73 UNL     1      -2.437   8.357   0.793  1.00  0.00           H  
HETATM  137  H74 UNL     1      -4.989  -2.736  -4.376  1.00  0.00           H  
HETATM  138  H75 UNL     1      -4.327  -4.122  -3.419  1.00  0.00           H  
HETATM  139  H76 UNL     1      -5.286  -2.525  -1.882  1.00  0.00           H  
HETATM  140  H77 UNL     1      -4.127  -1.237  -2.561  1.00  0.00           H  
HETATM  141  H78 UNL     1      -2.331  -3.098  -2.114  1.00  0.00           H  
HETATM  142  H79 UNL     1      -3.540  -3.924  -1.122  1.00  0.00           H  
HETATM  143  H80 UNL     1      -2.563  -1.059  -0.591  1.00  0.00           H  
HETATM  144  H81 UNL     1      -2.084  -2.490   0.312  1.00  0.00           H  
HETATM  145  H82 UNL     1      -4.891  -1.291  -0.047  1.00  0.00           H  
HETATM  146  H83 UNL     1      -4.564  -2.804   0.887  1.00  0.00           H  
HETATM  147  H84 UNL     1      -4.611  -0.862   2.393  1.00  0.00           H  
HETATM  148  H85 UNL     1      -3.073  -1.736   2.398  1.00  0.00           H  
HETATM  149  H86 UNL     1      -2.712   0.676   2.397  1.00  0.00           H  
HETATM  150  H87 UNL     1      -2.018  -0.010   0.904  1.00  0.00           H  
HETATM  151  H88 UNL     1      -4.289   0.639  -0.337  1.00  0.00           H  
HETATM  152  H89 UNL     1      -4.886   2.860   0.251  1.00  0.00           H  
HETATM  153  H90 UNL     1      -3.243   2.416   2.898  1.00  0.00           H  
HETATM  154  H91 UNL     1      -4.680   3.374   2.607  1.00  0.00           H  
HETATM  155  H92 UNL     1      -2.676   4.745   2.748  1.00  0.00           H  
HETATM  156  H93 UNL     1      -3.671   4.964   1.269  1.00  0.00           H  
HETATM  157  H94 UNL     1      -1.346   5.158   0.825  1.00  0.00           H  
HETATM  158  H95 UNL     1      -1.993   3.803  -0.115  1.00  0.00           H  
HETATM  159  H96 UNL     1      -0.837   2.279   1.759  1.00  0.00           H  
HETATM  160  H97 UNL     1       0.217   3.420   0.786  1.00  0.00           H  
HETATM  161  H98 UNL     1      -0.942   4.021   3.534  1.00  0.00           H  
HETATM  162  H99 UNL     1       0.148   5.063   2.607  1.00  0.00           H  
HETATM  163  HA0 UNL     1       1.925   3.241   2.629  1.00  0.00           H  
HETATM  164  HA1 UNL     1       0.839   2.226   3.578  1.00  0.00           H  
HETATM  165  HA2 UNL     1       2.472   3.366   4.968  1.00  0.00           H  
HETATM  166  HA3 UNL     1       1.900   4.997   4.346  1.00  0.00           H  
HETATM  167  HA4 UNL     1       0.509   5.080   6.106  1.00  0.00           H  
HETATM  168  HA5 UNL     1      -0.401   3.618   5.454  1.00  0.00           H  
HETATM  169  HA6 UNL     1       0.931   3.418   6.593  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  116  117
CONECT   35   36  118  119
CONECT   36   37  120  121
CONECT   37   38  122  123
CONECT   38   39  124  125
CONECT   39   40  126  127
CONECT   40   41  128  129
CONECT   41   42  130  131
CONECT   42   43  132  133
CONECT   43  134  135  136
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  137  138
CONECT   48   49  139  140
CONECT   49   50  141  142
CONECT   50   51  143  144
CONECT   51   52  145  146
CONECT   52   53  147  148
CONECT   53   54  149  150
CONECT   54   55   55  151
CONECT   55   56  152
CONECT   56   57  153  154
CONECT   57   58  155  156
CONECT   58   59  157  158
CONECT   59   60  159  160
CONECT   60   61  161  162
CONECT   61   62  163  164
CONECT   62   63  165  166
CONECT   63  167  168  169
END
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SMILES for #<Metabolite:0x000055b76dfbc208>

[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
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INCHI for #<Metabolite:0x000055b76dfbc208>

InChI=1S/C57H106O6/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/h25,27-28,30,54H,4-24,26,29,31-53H2,1-3H3/b28-25-,30-27-/t54-/m1/s1
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SynonymsNot Available
Chemical FormulaC57H106O6
Average Molecular Weight887.469
Monoisotopic Molecular Weight886.798941133
IUPAC Name(2S)-1-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
Traditional Name(2S)-1-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C57H106O6/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/h25,27-28,30,54H,4-24,26,29,31-53H2,1-3H3/b28-25-,30-27-/t54-/m1/s1
InChI KeyRYNHWWNZNIGDAQ-WNMJAFDRSA-N