MiMeDB: Showing metabocard for (17S)-hydroperoxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid (MMDBc0054764)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:34:05 UTC

Update Date

2025-10-07 16:08:40 UTC

Metabolite ID

MMDBc0054764

Metabolite Identification

Common Name

(17S)-hydroperoxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid

Description

(17S)-hydroperoxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid is a hydroperoxy fatty acid. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221342D          

 39 38  0  0  1  0            999 V2000
   -3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15  3  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 21 26  1  6  0  0  0
 26 25  1  0  0  0  0
 27  3  1  0  0  0  0
 28  5  1  0  0  0  0
 29  6  1  0  0  0  0
 30  7  1  0  0  0  0
 31  8  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 13  1  0  0  0  0
 35 14  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 19  1  0  0  0  0
 21 39  1  6  0  0  0
M  CHG  1  24  -1
M  END


  Mrv1652306172221342D          

 39 38  0  0  1  0            999 V2000
   -3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15  3  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 21 26  1  6  0  0  0
 26 25  1  0  0  0  0
 27  3  1  0  0  0  0
 28  5  1  0  0  0  0
 29  6  1  0  0  0  0
 30  7  1  0  0  0  0
 31  8  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 13  1  0  0  0  0
 35 14  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 19  1  0  0  0  0
 21 39  1  6  0  0  0
M  CHG  1  24  -1
M  END
> <DATABASE_ID>
MMDBc0054764

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC)=C(/[H])C[C@]([H])(OO)C(\[H])=C(/[H])\C(\[H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1

> <INCHI_KEY>
BNHQALRBDJVUQB-YTQNUIGOSA-M

> <FORMULA>
C22H31O4

> <MOLECULAR_WEIGHT>
359.487

> <EXACT_MASS>
359.222783058

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.77087972109925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-4,7,10,13,15,19-hexaenoate

> <JCHEM_LOGP>
5.970989137999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.711074265112282

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885498349496062

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237376144824798

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
125.092

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-4,7,10,13,15,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.160  -8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.470  -6.668   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.240  -8.002   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.240  -5.335   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0      -5.390  -4.001   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       8.470  -1.334   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.850  -1.334   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.930   1.334   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.310  -4.001   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.620   2.667   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.310  -6.668   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.540   2.667   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.850  -9.336   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.310  -4.001   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.540  -0.000   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2   15   27                                                  
CONECT    4    5    6                                                       
CONECT    5    4    7   28                                                  
CONECT    6    4    8   29                                                  
CONECT    7    5    9   30                                                  
CONECT    8    6   10   31                                                  
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13   32                                                  
CONECT   12   10   14   33                                                  
CONECT   13   11   16   34                                                  
CONECT   14   12   17   35                                                  
CONECT   15    3   18   36                                                  
CONECT   16   13   19   37                                                  
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   21   38                                                  
CONECT   20   17   22                                                       
CONECT   21   18   19   26   39                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26                                                            
CONECT   26   21   25                                                       
CONECT   27    3                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   19                                                            
CONECT   39   21                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

Synonyms

Value	Source
(17S)-HPDHA(1-)	ChEBI
(17S)-HPDoHE(1-)	ChEBI
(17S)-Hydroperoxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoate	ChEBI
(4Z,7Z,10Z,13Z,15E,17S,19Z)-Hydroperoxydocosahexaenoate	ChEBI
(17S)-Hydroperoxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid	Generator
(4Z,7Z,10Z,13Z,15E,17S,19Z)-Hydroperoxydocosahexaenoic acid	Generator
(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-Hydroperoxydocosa-4,7,10,13,15,19-hexaenoic acid	Generator

Molecular Formula

C₂₂H₃₁O₄

Average Mass

359.487

Monoisotopic Mass

359.222783058

IUPAC Name

(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-4,7,10,13,15,19-hexaenoate

Traditional Name

(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-4,7,10,13,15,19-hexaenoate

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(/[H])C[C@]([H])(OO)C(\[H])=C(/[H])\C(\[H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC([O-])=O

InChI Identifier

InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1

InChI Key

BNHQALRBDJVUQB-YTQNUIGOSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Hydroperoxy fatty acid
Unsaturated fatty acid
Allylic hydroperoxide
Carboxylic acid salt
Hydroperoxide
Carboxylic acid derivative
Carboxylic acid
Alkyl hydroperoxide
Monocarboxylic acid or derivatives
Peroxol
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	5.97	ChemAxon
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.59 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	125.09 m³·mol⁻¹	ChemAxon
Polarizability	41.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-24	91.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	34.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	847.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	595.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	976.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	430.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	3468.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	86.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	604.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	849.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	492.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	327.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	213.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	8.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	284.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	471.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	540.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1669.8
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	2170.2

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58827269

KEGG Compound ID

Not Available

BioCyc ID

CPD66-80

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91819960

PDB ID

Not Available

ChEBI ID

133795

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for (17S)-hydroperoxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid (MMDBc0054764)

MOL for #<Metabolite:0x00007f2e2cfce2f0>

3D MOL for #<Metabolite:0x00007f2e2cfce2f0>

3D SDF for #<Metabolite:0x00007f2e2cfce2f0>

3D-SDF for #<Metabolite:0x00007f2e2cfce2f0>

PDB for #<Metabolite:0x00007f2e2cfce2f0>

3D PDB for #<Metabolite:0x00007f2e2cfce2f0>

SMILES for #<Metabolite:0x00007f2e2cfce2f0>

INCHI for #<Metabolite:0x00007f2e2cfce2f0>

Structure for #<Metabolite:0x00007f2e2cfce2f0>

3D Structure for #<Metabolite:0x00007f2e2cfce2f0>