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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-03-16 03:36:02 UTC

Update Date

2023-02-21 17:30:43 UTC

HMDB ID

HMDB0062236

Secondary Accession Numbers

HMDB62236

Metabolite Identification

Common Name

5S,6S-epoxy-15R-hydroxy-ETE

Description

5S,6S-epoxy-15R-hydroxy-ETE belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3). 5S,6S-epoxy-15R-hydroxy-ETE is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0062236
     RDKit          3D
5S,6S-epoxy-15R-hydroxy-ETE
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.3630   -0.3313    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987   -1.3878    0.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -1.1051    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -0.6334   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -0.3318   -1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    0.6634   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    0.9241   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    1.9231   -0.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    1.6603    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.4192    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    0.6848    0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282   -0.4029    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738   -0.1131   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960   -1.2128    0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.6796    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507    0.5847    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -0.1082   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -2.0236    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.2579    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.3504   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -1.3268   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498    0.2139    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    1.6119   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    1.3188   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -0.0005   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    2.5415    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    1.5503    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    0.3582    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.4751    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -1.2971    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -0.5551    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    0.8010    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    0.0661   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106   -1.0757   -0.2136 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
M  END

HMDB0062236
     RDKit          3D
5S,6S-epoxy-15R-hydroxy-ETE
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.3630   -0.3313    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987   -1.3878    0.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -1.1051    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -0.6334   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -0.3318   -1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    0.6634   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    0.9241   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    1.9231   -0.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    1.6603    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.4192    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    0.6848    0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282   -0.4029    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738   -0.1131   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960   -1.2128    0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.6796    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507    0.5847    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -0.1082   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -2.0236    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.2579    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.3504   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -1.3268   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498    0.2139    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    1.6119   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    1.3188   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -0.0005   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    2.5415    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    1.5503    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    0.3582    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.4751    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -1.2971    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -0.5551    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    0.8010    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    0.0661   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106   -1.0757   -0.2136 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.216   7.438   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.217   6.668   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.218   7.438   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.219   6.668   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      26.221   7.438   0.000  0.00  0.00           O+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                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0062236
HETATM    1  C1  UNL     1       5.363  -0.331   0.564  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.499  -1.388   0.652  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.190  -1.105   0.303  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.130  -0.633  -1.106  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.848  -0.332  -1.546  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.226   0.663  -0.819  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.146   0.924  -1.371  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.745   1.923  -0.628  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.907   1.660   0.706  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.771   0.419   0.947  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.007   0.685   0.365  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.828  -0.403   0.552  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.174  -0.113  -0.083  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.996  -1.213   0.110  1.00  0.00           O  
HETATM   15  H1  UNL     1       6.392  -0.680   0.892  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.051   0.585   1.071  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.532  -0.108  -0.533  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.603  -2.024   0.497  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.871  -0.258   0.957  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.689   0.350  -1.144  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.631  -1.327  -1.785  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.050   0.214   0.203  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.777   1.612  -0.774  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.102   1.319  -2.427  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.775  -0.000  -1.370  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.451   2.542   1.144  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.004   1.550   1.302  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.892   0.358   2.058  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.274  -0.475   0.549  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.387  -1.297   0.079  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.925  -0.555   1.656  1.00  0.00           H  
HETATM   32  H18 UNL     1      -5.601   0.801   0.369  1.00  0.00           H  
HETATM   33  H19 UNL     1      -4.956   0.066  -1.174  1.00  0.00           H  
HETATM   34  H20 UNL     1      -6.911  -1.076  -0.214  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12
CONECT   12   13   30   31
CONECT   13   14   32   33
CONECT   14   34
END

HMDB0062236
     RDKit          3D
5S,6S-epoxy-15R-hydroxy-ETE
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.3630   -0.3313    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987   -1.3878    0.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -1.1051    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -0.6334   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -0.3318   -1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    0.6634   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    0.9241   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    1.9231   -0.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    1.6603    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.4192    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    0.6848    0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282   -0.4029    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738   -0.1131   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960   -1.2128    0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.6796    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507    0.5847    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -0.1082   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -2.0236    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.2579    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.3504   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -1.3268   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498    0.2139    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    1.6119   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    1.3188   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -0.0005   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    2.5415    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    1.5503    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    0.3582    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.4751    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -1.2971    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -0.5551    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    0.8010    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    0.0661   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106   -1.0757   -0.2136 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₂₀O₅

Average Molecular Weight

208.2521

Monoisotopic Molecular Weight

208.13107375

IUPAC Name

2,5,8,11-tetraoxatridecan-13-ol

Traditional Name

2,5,8,11-tetraoxatridecan-13-ol

CAS Registry Number

Not Available

SMILES

COCCOCCOCCOCCO

InChI Identifier

InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3

InChI Key

ZNYRFEPBTVGZDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Polyethylene glycols

Alternative Parents

Substituents

Polyethylene glycol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0062236)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	31.8 g/l	ALOGPS
LogP	-0.42	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.42	ALOGPS
logP	-0.71	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	52.44 m³·mol⁻¹	ChemAxon
Polarizability	23.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	148.525	31661259
DarkChem	[M-H]-	145.597	31661259
DeepCCS	[M+H]+	143.839	30932474
DeepCCS	[M-H]-	140.094	30932474
DeepCCS	[M-2H]-	177.284	30932474
DeepCCS	[M+Na]+	152.848	30932474
AllCCS	[M+H]+	146.9	32859911
AllCCS	[M+H-H2O]+	143.5	32859911
AllCCS	[M+NH4]+	150.0	32859911
AllCCS	[M+Na]+	150.9	32859911
AllCCS	[M-H]-	150.9	32859911
AllCCS	[M+Na-2H]-	152.5	32859911
AllCCS	[M+HCOO]-	154.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	2.35 minutes	32390414
Predicted by Siyang on May 30, 2022	8.979 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.11 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1570.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	119.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	46.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	223.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	312.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	148.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	745.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	277.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	871.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	316.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	203.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	139.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5S,6S-epoxy-15R-hydroxy-ETE	COCCOCCOCCOCCO	2334.5	Standard polar	33892256
5S,6S-epoxy-15R-hydroxy-ETE	COCCOCCOCCOCCO	1481.6	Standard non polar	33892256
5S,6S-epoxy-15R-hydroxy-ETE	COCCOCCOCCOCCO	1493.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5S,6S-epoxy-15R-hydroxy-ETE,1TMS,isomer #1	COCCOCCOCCOCCO[Si](C)(C)C	1641.8	Semi standard non polar	33892256
5S,6S-epoxy-15R-hydroxy-ETE,1TBDMS,isomer #1	COCCOCCOCCOCCO[Si](C)(C)C(C)(C)C	1860.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE GC-MS (Non-derivatized) - 70eV, Positive	splash10-00n1-9500000000-5540aa3ac0bed8e2e9bb	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE GC-MS (1 TMS) - 70eV, Positive	splash10-0002-9800000000-e2d52f7fe862e16342f4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 10V, Positive-QTOF	splash10-0a4i-2390000000-761d8bca592fcdb6ec7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 20V, Positive-QTOF	splash10-0a4i-8930000000-9aedcd9247d0a4957fcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 40V, Positive-QTOF	splash10-052b-9100000000-81476ec5eb3fc8593935	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 10V, Negative-QTOF	splash10-0a4i-3690000000-db16371ae90f07583366	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 20V, Negative-QTOF	splash10-0a4i-8940000000-48aa39b3fe7d8bf91142	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 40V, Negative-QTOF	splash10-06rf-9400000000-6fe8b7d38e0bebab14a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 10V, Positive-QTOF	splash10-006t-9200000000-e25e8fd97c07527e9c04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 20V, Positive-QTOF	splash10-052b-9000000000-744703ba1261320385db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 40V, Positive-QTOF	splash10-052b-9000000000-f5bffdcebec8e4fc8a14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 10V, Negative-QTOF	splash10-0bti-9300000000-28c89f43e33a0036ec28	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 20V, Negative-QTOF	splash10-08fr-9300000000-1ef3f477aa83b3bced15	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 40V, Negative-QTOF	splash10-0bt9-9100000000-6191c5ca2502b3e197a2	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04332

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90263

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5S,6S-epoxy-15R-hydroxy-ETE (HMDB0062236)

MOL for HMDB0062236 (5S,6S-epoxy-15R-hydroxy-ETE)

3D MOL for HMDB0062236 (5S,6S-epoxy-15R-hydroxy-ETE)

3D SDF for HMDB0062236 (5S,6S-epoxy-15R-hydroxy-ETE)

3D-SDF for HMDB0062236 (5S,6S-epoxy-15R-hydroxy-ETE)

PDB for HMDB0062236 (5S,6S-epoxy-15R-hydroxy-ETE)

3D PDB for HMDB0062236 (5S,6S-epoxy-15R-hydroxy-ETE)

SMILES for HMDB0062236 (5S,6S-epoxy-15R-hydroxy-ETE)

INCHI for HMDB0062236 (5S,6S-epoxy-15R-hydroxy-ETE)

Structure for HMDB0062236 (5S,6S-epoxy-15R-hydroxy-ETE)

3D Structure for HMDB0062236 (5S,6S-epoxy-15R-hydroxy-ETE)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra