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Showing metabocard for PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)) (HMDB0283067)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 20:42:49 UTC
Update Date2022-11-30 20:03:53 UTC
HMDB IDHMDB0283067
Secondary Accession NumbersNone
Metabolite Identification
Common NamePS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z))
DescriptionPS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)) is an oxidized phosphatidylserine (PS). Oxidized phosphatidylserines are glycerophospholipids in which a phosphorylserine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylserines belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)), in particular, consists of one chain of one 16,17-epoxy-docosapentaenoyl at the C-1 position and one chain of 13Z-docosenoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PSs can be synthesized via three different routes. In one route, the oxidized PS is synthetized de novo following the same mechanisms as for PSs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PS backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0283067 (PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)))

PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z))
  Mrv1652309132122432D          

 64 64  0  0  1  0            999 V2000
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   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
Download

3D MOL for HMDB0283067 (PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)))

HMDB0283067
     RDKit          3D
PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z))
147147  0  0  0  0  0  0  0  0999 V2000
   -0.3240   -3.9972    7.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -3.0073    6.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -3.7097    5.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -3.7977    4.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -3.1365    3.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -2.2032    2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -2.8860    1.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -2.0597    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.7570    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0709   -5.0185    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -4.7645    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855   -3.5096    2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0283067 (PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)))

PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z))
  Mrv1652309132122432D          

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M  END
> <DATABASE_ID>
HMDB0283067

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H84NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-36-40-49(53)61-44(42-59-63(56,57)60-43-45(51)50(54)55)41-58-48(52)39-35-31-28-25-22-20-19-21-24-27-30-34-38-47-46(62-47)37-33-6-4-2/h6,12-13,20-22,24,28,30-31,33-34,44-47H,3-5,7-11,14-19,23,25-27,29,32,35-43,51H2,1-2H3,(H,54,55)(H,56,57)/b13-12-,22-20-,24-21-,31-28-,33-6-,34-30-/t44-,45+,46?,47?/m1/s1

> <INCHI_KEY>
ZLPQLOVLUUODFK-DNJIESQGSA-N

> <FORMULA>
C50H84NO11P

> <MOLECULAR_WEIGHT>
906.192

> <EXACT_MASS>
905.578199527

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
107.44279228441124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
11.356881975550246

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396194424166

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680347380097318

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850074

> <JCHEM_POLAR_SURFACE_AREA>
184.20999999999998

> <JCHEM_REFRACTIVITY>
258.26630000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0283067 (PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)))

HMDB0283067
     RDKit          3D
PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z))
147147  0  0  0  0  0  0  0  0999 V2000
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   -0.6967   -3.0073    6.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -3.7097    5.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -3.7977    4.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -3.1365    3.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -2.2032    2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -2.8860    1.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -2.0597    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.7570    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -4.1971    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3720    2.1862    0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703    0.5339    2.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -0.7985    1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5462   -2.8113   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  8 74  1  0
  9 75  1  0
  9 76  1  0
 10 77  1  0
 11 78  1  0
 12 79  1  0
 12 80  1  0
 13 81  1  0
 14 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 17 86  1  0
 18 87  1  0
 18 88  1  0
 19 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 22 93  1  0
 22 94  1  0
 26 95  1  0
 26 96  1  0
 27 97  1  6
 28 98  1  0
 28 99  1  0
 32100  1  0
 34101  1  0
 34102  1  0
 35103  1  6
 36104  1  0
 36105  1  0
 39106  1  0
 43107  1  0
 43108  1  0
 44109  1  0
 44110  1  0
 45111  1  0
 45112  1  0
 46113  1  0
 46114  1  0
 47115  1  0
 47116  1  0
 48117  1  0
 48118  1  0
 49119  1  0
 49120  1  0
 50121  1  0
 50122  1  0
 51123  1  0
 51124  1  0
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 55130  1  0
 56131  1  0
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 60139  1  0
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 61141  1  0
 61142  1  0
 62143  1  0
 62144  1  0
 63145  1  0
 63146  1  0
 63147  1  0
M  END
Download

PDB for HMDB0283067 (PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z))    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM    6  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.544   2.211   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.544   3.841   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.956   1.397   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.956  -0.233   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.367   2.211   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.962   0.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.295   1.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.628   0.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.168   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.501   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.834   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -22.374   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.707   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -25.040   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -26.580   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -27.913   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -29.246   0.665   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -29.246  -0.775   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -30.579   1.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -31.912   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -33.245   1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -34.785   1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -36.118   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -37.451   1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -17.215  -1.433   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -19.881  -1.433   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -21.214  -0.662   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -22.547  -1.433   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -24.087  -1.433   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -25.420  -0.662   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -26.753  -1.433   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -28.086  -0.662   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -29.419  -1.433   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -30.752  -0.662   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -32.085  -1.433   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -33.418  -0.662   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -34.751  -1.433   0.000  0.00  0.00           C+0
CONECT    1   18    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5    6    4                                             
CONECT    4    3    7                                                       
CONECT    5    3                                                            
CONECT    6    3   42                                                       
CONECT    7    4   10                                                       
CONECT    8   10                                                            
CONECT    9   10                                                            
CONECT   10    8    9    7   11                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    1   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   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   36                                                  
CONECT   35   34   36                                                       
CONECT   36   34   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42    6   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   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   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  128    0
END
Download

3D PDB for HMDB0283067 (PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)))

COMPND    HMDB0283067
HETATM    1  C1  UNL     1      -0.324  -3.997   7.732  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.697  -3.007   6.610  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.374  -3.710   5.525  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.028  -3.798   4.272  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.211  -3.136   3.723  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.240  -2.203   2.633  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.915  -2.886   1.578  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.223  -2.060   1.293  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.386  -2.757   0.635  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.238  -4.197   0.632  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.071  -5.018   1.188  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.279  -4.765   1.907  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.886  -3.510   2.198  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.110  -3.118   1.735  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.862  -3.977   0.890  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.474  -3.660  -0.365  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.670  -2.592  -0.985  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.425  -1.189  -0.815  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.665  -0.599  -1.908  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.693   0.231  -1.868  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.087   0.824  -0.705  1.00  0.00           C  
HETATM   22  C21 UNL     1       2.576   0.646  -0.581  1.00  0.00           C  
HETATM   23  C22 UNL     1       2.083   1.444   0.565  1.00  0.00           C  
HETATM   24  O2  UNL     1       2.930   1.946   1.345  1.00  0.00           O  
HETATM   25  O3  UNL     1       0.725   1.696   0.838  1.00  0.00           O  
HETATM   26  C23 UNL     1       0.431   2.538   1.960  1.00  0.00           C  
HETATM   27  C24 UNL     1      -0.966   2.873   2.190  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.032   4.125   3.092  1.00  0.00           C  
HETATM   29  O4  UNL     1      -0.045   4.966   2.578  1.00  0.00           O  
HETATM   30  P1  UNL     1       0.050   6.442   3.398  1.00  0.00           P  
HETATM   31  O5  UNL     1       1.472   6.615   3.863  1.00  0.00           O  
HETATM   32  O6  UNL     1      -0.951   6.389   4.758  1.00  0.00           O  
HETATM   33  O7  UNL     1      -0.421   7.724   2.396  1.00  0.00           O  
HETATM   34  C26 UNL     1       0.303   7.744   1.215  1.00  0.00           C  
HETATM   35  C27 UNL     1      -0.173   8.909   0.376  1.00  0.00           C  
HETATM   36  N1  UNL     1       0.008  10.161   1.070  1.00  0.00           N  
HETATM   37  C28 UNL     1      -1.592   8.764  -0.013  1.00  0.00           C  
HETATM   38  O8  UNL     1      -2.013   7.774  -0.633  1.00  0.00           O  
HETATM   39  O9  UNL     1      -2.543   9.746   0.301  1.00  0.00           O  
HETATM   40  O10 UNL     1      -1.882   1.930   2.539  1.00  0.00           O  
HETATM   41  C29 UNL     1      -3.065   1.562   1.950  1.00  0.00           C  
HETATM   42  O11 UNL     1      -3.372   2.186   0.885  1.00  0.00           O  
HETATM   43  C30 UNL     1      -3.970   0.534   2.458  1.00  0.00           C  
HETATM   44  C31 UNL     1      -3.856  -0.799   1.711  1.00  0.00           C  
HETATM   45  C32 UNL     1      -4.763  -1.815   2.356  1.00  0.00           C  
HETATM   46  C33 UNL     1      -4.665  -3.134   1.748  1.00  0.00           C  
HETATM   47  C34 UNL     1      -5.069  -3.477   0.402  1.00  0.00           C  
HETATM   48  C35 UNL     1      -4.546  -2.811  -0.800  1.00  0.00           C  
HETATM   49  C36 UNL     1      -5.156  -3.624  -1.988  1.00  0.00           C  
HETATM   50  C37 UNL     1      -4.680  -2.934  -3.244  1.00  0.00           C  
HETATM   51  C38 UNL     1      -5.196  -3.729  -4.415  1.00  0.00           C  
HETATM   52  C39 UNL     1      -4.854  -3.148  -5.737  1.00  0.00           C  
HETATM   53  C40 UNL     1      -3.356  -2.962  -5.945  1.00  0.00           C  
HETATM   54  C41 UNL     1      -3.102  -2.426  -7.299  1.00  0.00           C  
HETATM   55  C42 UNL     1      -2.543  -1.269  -7.576  1.00  0.00           C  
HETATM   56  C43 UNL     1      -2.091  -0.336  -6.545  1.00  0.00           C  
HETATM   57  C44 UNL     1      -0.591  -0.065  -6.653  1.00  0.00           C  
HETATM   58  C45 UNL     1      -0.299   0.942  -5.538  1.00  0.00           C  
HETATM   59  C46 UNL     1       1.162   1.332  -5.496  1.00  0.00           C  
HETATM   60  C47 UNL     1       1.407   2.338  -4.384  1.00  0.00           C  
HETATM   61  C48 UNL     1       0.595   3.589  -4.600  1.00  0.00           C  
HETATM   62  C49 UNL     1       0.880   4.568  -3.475  1.00  0.00           C  
HETATM   63  C50 UNL     1       0.058   5.816  -3.717  1.00  0.00           C  
HETATM   64  H1  UNL     1       0.595  -4.513   7.395  1.00  0.00           H  
HETATM   65  H2  UNL     1      -1.162  -4.705   7.902  1.00  0.00           H  
HETATM   66  H3  UNL     1      -0.073  -3.395   8.615  1.00  0.00           H  
HETATM   67  H4  UNL     1      -1.463  -2.341   7.102  1.00  0.00           H  
HETATM   68  H5  UNL     1       0.197  -2.448   6.396  1.00  0.00           H  
HETATM   69  H6  UNL     1      -2.314  -4.239   5.811  1.00  0.00           H  
HETATM   70  H7  UNL     1      -1.656  -4.376   3.576  1.00  0.00           H  
HETATM   71  H8  UNL     1       0.679  -2.589   4.558  1.00  0.00           H  
HETATM   72  H9  UNL     1       0.936  -3.888   3.394  1.00  0.00           H  
HETATM   73  H10 UNL     1      -0.803  -1.312   3.077  1.00  0.00           H  
HETATM   74  H11 UNL     1      -0.181  -1.144   0.731  1.00  0.00           H  
HETATM   75  H12 UNL     1       1.291  -2.474  -0.502  1.00  0.00           H  
HETATM   76  H13 UNL     1       2.296  -2.300   0.965  1.00  0.00           H  
HETATM   77  H14 UNL     1       0.316  -4.572   0.099  1.00  0.00           H  
HETATM   78  H15 UNL     1       1.744  -6.105   1.057  1.00  0.00           H  
HETATM   79  H16 UNL     1       4.005  -5.626   1.685  1.00  0.00           H  
HETATM   80  H17 UNL     1       2.990  -5.226   3.012  1.00  0.00           H  
HETATM   81  H18 UNL     1       3.421  -2.772   2.846  1.00  0.00           H  
HETATM   82  H19 UNL     1       5.492  -2.129   2.051  1.00  0.00           H  
HETATM   83  H20 UNL     1       6.700  -4.486   1.515  1.00  0.00           H  
HETATM   84  H21 UNL     1       5.208  -4.910   0.701  1.00  0.00           H  
HETATM   85  H22 UNL     1       6.869  -4.643  -0.884  1.00  0.00           H  
HETATM   86  H23 UNL     1       7.208  -2.779  -2.012  1.00  0.00           H  
HETATM   87  H24 UNL     1       7.421  -0.622  -0.749  1.00  0.00           H  
HETATM   88  H25 UNL     1       5.953  -0.906   0.161  1.00  0.00           H  
HETATM   89  H26 UNL     1       5.987  -0.926  -2.931  1.00  0.00           H  
HETATM   90  H27 UNL     1       4.214   0.575  -2.852  1.00  0.00           H  
HETATM   91  H28 UNL     1       4.310   1.938  -0.747  1.00  0.00           H  
HETATM   92  H29 UNL     1       4.488   0.472   0.271  1.00  0.00           H  
HETATM   93  H30 UNL     1       2.161   1.062  -1.534  1.00  0.00           H  
HETATM   94  H31 UNL     1       2.398  -0.402  -0.446  1.00  0.00           H  
HETATM   95  H32 UNL     1       1.064   3.464   1.820  1.00  0.00           H  
HETATM   96  H33 UNL     1       0.838   2.024   2.874  1.00  0.00           H  
HETATM   97  H34 UNL     1      -1.357   3.322   1.195  1.00  0.00           H  
HETATM   98  H35 UNL     1      -0.742   3.886   4.129  1.00  0.00           H  
HETATM   99  H36 UNL     1      -1.992   4.636   2.975  1.00  0.00           H  
HETATM  100  H37 UNL     1      -0.404   6.066   5.517  1.00  0.00           H  
HETATM  101  H38 UNL     1       1.394   7.744   1.345  1.00  0.00           H  
HETATM  102  H39 UNL     1       0.077   6.812   0.618  1.00  0.00           H  
HETATM  103  H40 UNL     1       0.468   8.893  -0.550  1.00  0.00           H  
HETATM  104  H41 UNL     1       0.783  10.136   1.764  1.00  0.00           H  
HETATM  105  H42 UNL     1      -0.858  10.599   1.406  1.00  0.00           H  
HETATM  106  H43 UNL     1      -3.294   9.950  -0.350  1.00  0.00           H  
HETATM  107  H44 UNL     1      -5.033   0.806   2.471  1.00  0.00           H  
HETATM  108  H45 UNL     1      -3.686   0.342   3.528  1.00  0.00           H  
HETATM  109  H46 UNL     1      -2.822  -1.125   1.823  1.00  0.00           H  
HETATM  110  H47 UNL     1      -4.025  -0.630   0.639  1.00  0.00           H  
HETATM  111  H48 UNL     1      -4.523  -1.867   3.464  1.00  0.00           H  
HETATM  112  H49 UNL     1      -5.788  -1.360   2.321  1.00  0.00           H  
HETATM  113  H50 UNL     1      -3.591  -3.529   1.959  1.00  0.00           H  
HETATM  114  H51 UNL     1      -5.237  -3.855   2.455  1.00  0.00           H  
HETATM  115  H52 UNL     1      -6.201  -3.495   0.285  1.00  0.00           H  
HETATM  116  H53 UNL     1      -4.820  -4.595   0.263  1.00  0.00           H  
HETATM  117  H54 UNL     1      -5.043  -1.798  -0.951  1.00  0.00           H  
HETATM  118  H55 UNL     1      -3.478  -2.811  -0.978  1.00  0.00           H  
HETATM  119  H56 UNL     1      -4.790  -4.658  -1.874  1.00  0.00           H  
HETATM  120  H57 UNL     1      -6.252  -3.637  -1.931  1.00  0.00           H  
HETATM  121  H58 UNL     1      -5.149  -1.934  -3.255  1.00  0.00           H  
HETATM  122  H59 UNL     1      -3.575  -2.850  -3.241  1.00  0.00           H  
HETATM  123  H60 UNL     1      -4.871  -4.791  -4.378  1.00  0.00           H  
HETATM  124  H61 UNL     1      -6.312  -3.729  -4.334  1.00  0.00           H  
HETATM  125  H62 UNL     1      -5.181  -3.827  -6.561  1.00  0.00           H  
HETATM  126  H63 UNL     1      -5.380  -2.173  -5.932  1.00  0.00           H  
HETATM  127  H64 UNL     1      -2.976  -2.386  -5.117  1.00  0.00           H  
HETATM  128  H65 UNL     1      -2.913  -4.001  -5.861  1.00  0.00           H  
HETATM  129  H66 UNL     1      -3.419  -3.075  -8.149  1.00  0.00           H  
HETATM  130  H67 UNL     1      -2.428  -1.023  -8.653  1.00  0.00           H  
HETATM  131  H68 UNL     1      -2.570   0.659  -6.770  1.00  0.00           H  
HETATM  132  H69 UNL     1      -2.329  -0.618  -5.526  1.00  0.00           H  
HETATM  133  H70 UNL     1      -0.354   0.418  -7.604  1.00  0.00           H  
HETATM  134  H71 UNL     1       0.010  -0.969  -6.544  1.00  0.00           H  
HETATM  135  H72 UNL     1      -0.926   1.847  -5.779  1.00  0.00           H  
HETATM  136  H73 UNL     1      -0.596   0.467  -4.586  1.00  0.00           H  
HETATM  137  H74 UNL     1       1.515   1.746  -6.444  1.00  0.00           H  
HETATM  138  H75 UNL     1       1.733   0.409  -5.252  1.00  0.00           H  
HETATM  139  H76 UNL     1       2.464   2.601  -4.313  1.00  0.00           H  
HETATM  140  H77 UNL     1       0.995   1.862  -3.455  1.00  0.00           H  
HETATM  141  H78 UNL     1      -0.504   3.406  -4.579  1.00  0.00           H  
HETATM  142  H79 UNL     1       0.929   4.091  -5.534  1.00  0.00           H  
HETATM  143  H80 UNL     1       1.959   4.807  -3.514  1.00  0.00           H  
HETATM  144  H81 UNL     1       0.658   4.119  -2.493  1.00  0.00           H  
HETATM  145  H82 UNL     1       0.532   6.670  -3.208  1.00  0.00           H  
HETATM  146  H83 UNL     1      -0.986   5.695  -3.354  1.00  0.00           H  
HETATM  147  H84 UNL     1      -0.029   6.017  -4.815  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    8   73
CONECT    7    8
CONECT    8    9   74
CONECT    9   10   75   76
CONECT   10   11   11   77
CONECT   11   12   78
CONECT   12   13   79   80
CONECT   13   14   14   81
CONECT   14   15   82
CONECT   15   16   83   84
CONECT   16   17   17   85
CONECT   17   18   86
CONECT   18   19   87   88
CONECT   19   20   20   89
CONECT   20   21   90
CONECT   21   22   91   92
CONECT   22   23   93   94
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   95   96
CONECT   27   28   40   97
CONECT   28   29   98   99
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32  100
CONECT   33   34
CONECT   34   35  101  102
CONECT   35   36   37  103
CONECT   36  104  105
CONECT   37   38   38   39
CONECT   39  106
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44  107  108
CONECT   44   45  109  110
CONECT   45   46  111  112
CONECT   46   47  113  114
CONECT   47   48  115  116
CONECT   48   49  117  118
CONECT   49   50  119  120
CONECT   50   51  121  122
CONECT   51   52  123  124
CONECT   52   53  125  126
CONECT   53   54  127  128
CONECT   54   55   55  129
CONECT   55   56  130
CONECT   56   57  131  132
CONECT   57   58  133  134
CONECT   58   59  135  136
CONECT   59   60  137  138
CONECT   60   61  139  140
CONECT   61   62  141  142
CONECT   62   63  143  144
CONECT   63  145  146  147
END
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SMILES for HMDB0283067 (PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)))

[H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0283067 (PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)))

InChI=1S/C50H84NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-36-40-49(53)61-44(42-59-63(56,57)60-43-45(51)50(54)55)41-58-48(52)39-35-31-28-25-22-20-19-21-24-27-30-34-38-47-46(62-47)37-33-6-4-2/h6,12-13,20-22,24,28,30-31,33-34,44-47H,3-5,7-11,14-19,23,25-27,29,32,35-43,51H2,1-2H3,(H,54,55)(H,56,57)/b13-12-,22-20-,24-21-,31-28-,33-6-,34-30-/t44-,45+,46?,47?/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S)-2-Amino-3-({[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)propanoateGenerator
Chemical FormulaC50H84NO11P
Average Molecular Weight906.192
Monoisotopic Molecular Weight905.578199527
IUPAC Name(2S)-2-amino-3-({[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)propanoic acid
Traditional Name(2S)-2-amino-3-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy(hydroxy)phosphoryl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC)(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C50H84NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-36-40-49(53)61-44(42-59-63(56,57)60-43-45(51)50(54)55)41-58-48(52)39-35-31-28-25-22-20-19-21-24-27-30-34-38-47-46(62-47)37-33-6-4-2/h6,12-13,20-22,24,28,30-31,33-34,44-47H,3-5,7-11,14-19,23,25-27,29,32,35-43,51H2,1-2H3,(H,54,55)(H,56,57)/b13-12-,22-20-,24-21-,31-28-,33-6-,34-30-/t44-,45+,46?,47?/m1/s1
InChI KeyZLPQLOVLUUODFK-DNJIESQGSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
Role
Biological role
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
logP5.41ALOGPS
logP11.36ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area184.21 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity258.27 m³·mol⁻¹ChemAxon
Polarizability107.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+306.62832859911
AllCCS[M+H-H2O]+306.82332859911
AllCCS[M+Na]+306.34932859911
AllCCS[M+NH4]+306.41632859911
AllCCS[M-H]-301.6532859911
AllCCS[M+Na-2H]-308.86632859911
AllCCS[M+HCOO]-316.72532859911
DeepCCS[M+H]+299.23430932474
DeepCCS[M-H]-297.33930932474
DeepCCS[M-2H]-330.57930932474
DeepCCS[M+Na]+305.47630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)) 10V, Positive-QTOFsplash10-0a4i-0000000109-c81bab9d2ca00c5d72b32021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)) 20V, Positive-QTOFsplash10-05fr-0001160916-a3ecf0cf205a441bc83c2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)) 40V, Positive-QTOFsplash10-00di-0001160911-5f4704ccc2f0188ed8012021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)) 10V, Positive-QTOFsplash10-03vi-0000000999-21bec50e6846849ad1b22021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)) 20V, Positive-QTOFsplash10-03vo-0900000999-70a9e426cc87819dc8ce2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)) 40V, Positive-QTOFsplash10-03vo-0900000999-70a9e426cc87819dc8ce2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)) 10V, Positive-QTOFsplash10-004l-0000000169-ef61c166ec48f5f6df392021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)) 20V, Positive-QTOFsplash10-004i-0000000029-961c62c0fb1ab181cc192021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)) 40V, Positive-QTOFsplash10-0a4i-0090000331-3f3e47ad1902761368c92021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)) 10V, Negative-QTOFsplash10-0udi-0000000009-e0f3dfa05eb54710234a2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)) 20V, Negative-QTOFsplash10-0udi-0000000019-6f32a63514c50cb71d432021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)/22:1(13Z)) 40V, Negative-QTOFsplash10-0gkl-0007900053-a88e63138614d0fcd3c22021-10-19Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDNot Available
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. Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]