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Showing metabocard for CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4) (HMDB0292669)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-17 09:02:16 UTC
Update Date2022-11-30 20:08:13 UTC
HMDB IDHMDB0292669
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4)
DescriptionCDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4) is an oxidized CDP-diacylglycerol (CDP-DG). Oxidized CDP-diacylglycerols are glycerophospholipids in which a cytidine diphosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized CDP-diacylglycerols 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, CDP-diacylglycerols 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. CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4), in particular, consists of one chain of one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl at the C-1 position and one chain of Leukotriene E4 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 CDP-DGs can be synthesized via three different routes. In one route, the oxidized CDP-DG is synthetized de novo following the same mechanisms as for CDP-DGs 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 CDP-DG backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0292669 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4))


  Mrv1652309172111022D          

 82 83  0  0  1  0            999 V2000
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   -8.2065    4.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0292669 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4))

HMDB0292669
     RDKit          3D
CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4)
168169  0  0  0  0  0  0  0  0999 V2000
   -1.1000   -0.1791   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    0.4421   -2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069    1.7745   -2.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949    2.8624   -2.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    3.0512   -2.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796    3.9824   -1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1755    3.3971   -7.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    2.6861   -6.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0292669 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4))


  Mrv1652309172111022D          

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M  END
> <DATABASE_ID>
HMDB0292669

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C57H86N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-52(65)74-41-45(42-75-80(70,71)79-81(72,73)76-43-48-53(66)54(67)55(78-48)61-40-39-50(59)60-57(61)69)77-56(68)46(58)44-82-49(47(62)35-34-37-51(63)64)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-26,28-32,36,39-40,45-49,53-55,62,66-67H,3-4,6,8-10,15-16,19,22,27,33-35,37-38,41-44,58H2,1-2H3,(H,63,64)(H,70,71)(H,72,73)(H2,59,60,69)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,31-29-,36-32+/t45-,46+,47+,48-,49-,53-,54-,55-/m1/s1

> <INCHI_KEY>
GLDVYIJBBSRFIG-IMWAZLRVSA-N

> <FORMULA>
C57H86N4O18P2S

> <MOLECULAR_WEIGHT>
1209.33

> <EXACT_MASS>
1208.513307115

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
124.68905866841408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
6.923165476138679

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8609627094683505

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03203983071634742

> <JCHEM_PKA_STRONGEST_BASIC>
7.029045478831094

> <JCHEM_POLAR_SURFACE_AREA>
346.82000000000005

> <JCHEM_REFRACTIVITY>
325.0521999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0292669 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4))

HMDB0292669
     RDKit          3D
CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4)
168169  0  0  0  0  0  0  0  0999 V2000
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   -1.0069    1.7745   -2.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0292669 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4))

HEADER    PROTEIN                                 17-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-21         0                                  
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HETATM   76  C   UNK     0       7.480  22.297   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       6.471  23.461   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       8.992  22.588   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -11.803  11.721   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -10.263  11.691   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -12.732  10.493   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -12.284   9.019   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   81                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   79                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   49                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   23   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   71                                                  
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   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69                                                            
CONECT   71   56   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   11   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79    9   82                                                  
CONECT   82   81                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  166    0
END
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3D PDB for HMDB0292669 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4))

COMPND    HMDB0292669
HETATM    1  C1  UNL     1      -1.100  -0.179  -1.023  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.621   0.442  -2.332  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.007   1.775  -2.510  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.695   2.862  -2.626  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.141   3.051  -2.615  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.680   3.982  -1.621  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.254   5.113  -1.989  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.383   5.519  -3.440  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.636   6.778  -3.655  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.559   6.847  -4.397  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.024   5.665  -5.075  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.670   5.804  -6.494  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.411   5.479  -6.866  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.520   5.012  -5.832  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.836   3.584  -6.052  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.997   3.034  -6.105  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.302   3.693  -5.956  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.176   3.397  -7.147  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.255   2.686  -6.893  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.627   2.192  -5.571  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.605   0.664  -5.588  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.932   0.078  -4.280  1.00  0.00           C  
HETATM   23  O1  UNL     1       7.072  -0.281  -3.936  1.00  0.00           O  
HETATM   24  O2  UNL     1       4.911  -0.113  -3.306  1.00  0.00           O  
HETATM   25  C23 UNL     1       5.243  -0.700  -2.087  1.00  0.00           C  
HETATM   26  C24 UNL     1       4.062  -0.813  -1.173  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.672   0.565  -0.667  1.00  0.00           C  
HETATM   28  O3  UNL     1       3.202   1.441  -1.598  1.00  0.00           O  
HETATM   29  P1  UNL     1       2.896   2.914  -0.779  1.00  0.00           P  
HETATM   30  O4  UNL     1       3.547   2.864   0.593  1.00  0.00           O  
HETATM   31  O5  UNL     1       3.643   4.176  -1.608  1.00  0.00           O  
HETATM   32  O6  UNL     1       1.268   3.096  -0.562  1.00  0.00           O  
HETATM   33  P2  UNL     1       0.749   3.161   1.041  1.00  0.00           P  
HETATM   34  O7  UNL     1       1.464   2.081   1.813  1.00  0.00           O  
HETATM   35  O8  UNL     1       1.191   4.653   1.727  1.00  0.00           O  
HETATM   36  O9  UNL     1      -0.926   3.056   1.136  1.00  0.00           O  
HETATM   37  C26 UNL     1      -1.298   2.291   2.249  1.00  0.00           C  
HETATM   38  C27 UNL     1      -2.820   2.186   2.298  1.00  0.00           C  
HETATM   39  O10 UNL     1      -3.282   1.591   1.126  1.00  0.00           O  
HETATM   40  C28 UNL     1      -4.586   1.191   1.392  1.00  0.00           C  
HETATM   41  N1  UNL     1      -5.019   0.190   0.462  1.00  0.00           N  
HETATM   42  C29 UNL     1      -5.932   0.502  -0.515  1.00  0.00           C  
HETATM   43  C30 UNL     1      -6.354  -0.387  -1.455  1.00  0.00           C  
HETATM   44  C31 UNL     1      -5.838  -1.666  -1.422  1.00  0.00           C  
HETATM   45  N2  UNL     1      -6.237  -2.638  -2.390  1.00  0.00           N  
HETATM   46  N3  UNL     1      -4.953  -1.985  -0.482  1.00  0.00           N  
HETATM   47  C32 UNL     1      -4.566  -1.068   0.427  1.00  0.00           C  
HETATM   48  O11 UNL     1      -3.723  -1.470   1.274  1.00  0.00           O  
HETATM   49  C33 UNL     1      -4.625   0.742   2.805  1.00  0.00           C  
HETATM   50  O12 UNL     1      -5.692   1.388   3.478  1.00  0.00           O  
HETATM   51  C34 UNL     1      -3.313   1.283   3.401  1.00  0.00           C  
HETATM   52  O13 UNL     1      -3.586   1.990   4.581  1.00  0.00           O  
HETATM   53  O14 UNL     1       4.525  -1.540  -0.034  1.00  0.00           O  
HETATM   54  C35 UNL     1       4.095  -2.711   0.472  1.00  0.00           C  
HETATM   55  O15 UNL     1       3.171  -3.338  -0.047  1.00  0.00           O  
HETATM   56  C36 UNL     1       4.795  -3.240   1.731  1.00  0.00           C  
HETATM   57  N4  UNL     1       5.978  -3.908   1.221  1.00  0.00           N  
HETATM   58  C37 UNL     1       5.189  -1.993   2.510  1.00  0.00           C  
HETATM   59  S1  UNL     1       3.863  -0.954   3.025  1.00  0.00           S  
HETATM   60  C38 UNL     1       2.984  -1.484   4.463  1.00  0.00           C  
HETATM   61  C39 UNL     1       2.191  -2.730   4.345  1.00  0.00           C  
HETATM   62  C40 UNL     1       1.668  -3.202   3.235  1.00  0.00           C  
HETATM   63  C41 UNL     1       0.918  -4.436   3.325  1.00  0.00           C  
HETATM   64  C42 UNL     1       0.350  -5.025   2.272  1.00  0.00           C  
HETATM   65  C43 UNL     1      -0.397  -6.264   2.389  1.00  0.00           C  
HETATM   66  C44 UNL     1      -0.982  -6.892   1.386  1.00  0.00           C  
HETATM   67  C45 UNL     1      -0.952  -6.425   0.037  1.00  0.00           C  
HETATM   68  C46 UNL     1      -2.133  -6.023  -0.694  1.00  0.00           C  
HETATM   69  C47 UNL     1      -3.341  -5.968  -0.302  1.00  0.00           C  
HETATM   70  C48 UNL     1      -3.880  -6.295   1.002  1.00  0.00           C  
HETATM   71  C49 UNL     1      -4.528  -4.997   1.522  1.00  0.00           C  
HETATM   72  C50 UNL     1      -5.135  -5.198   2.880  1.00  0.00           C  
HETATM   73  C51 UNL     1      -5.734  -3.904   3.341  1.00  0.00           C  
HETATM   74  C52 UNL     1      -6.812  -3.356   2.453  1.00  0.00           C  
HETATM   75  C53 UNL     1       2.051  -0.377   4.994  1.00  0.00           C  
HETATM   76  O16 UNL     1       1.119  -0.103   4.057  1.00  0.00           O  
HETATM   77  C54 UNL     1       1.629  -0.677   6.377  1.00  0.00           C  
HETATM   78  C55 UNL     1       0.710   0.291   7.039  1.00  0.00           C  
HETATM   79  C56 UNL     1      -0.610   0.353   6.334  1.00  0.00           C  
HETATM   80  C57 UNL     1      -1.483   1.297   7.041  1.00  0.00           C  
HETATM   81  O17 UNL     1      -2.423   0.886   7.771  1.00  0.00           O  
HETATM   82  O18 UNL     1      -1.284   2.656   6.909  1.00  0.00           O  
HETATM   83  H1  UNL     1      -0.621  -1.157  -1.213  1.00  0.00           H  
HETATM   84  H2  UNL     1      -1.920  -0.310  -0.321  1.00  0.00           H  
HETATM   85  H3  UNL     1      -0.303   0.497  -0.598  1.00  0.00           H  
HETATM   86  H4  UNL     1      -2.696   0.407  -2.312  1.00  0.00           H  
HETATM   87  H5  UNL     1      -1.295  -0.267  -3.138  1.00  0.00           H  
HETATM   88  H6  UNL     1       0.128   1.807  -2.564  1.00  0.00           H  
HETATM   89  H7  UNL     1      -1.077   3.803  -2.737  1.00  0.00           H  
HETATM   90  H8  UNL     1      -3.478   3.304  -3.623  1.00  0.00           H  
HETATM   91  H9  UNL     1      -3.624   2.020  -2.402  1.00  0.00           H  
HETATM   92  H10 UNL     1      -3.606   3.747  -0.556  1.00  0.00           H  
HETATM   93  H11 UNL     1      -4.656   5.770  -1.208  1.00  0.00           H  
HETATM   94  H12 UNL     1      -5.499   5.896  -3.452  1.00  0.00           H  
HETATM   95  H13 UNL     1      -4.391   4.759  -4.153  1.00  0.00           H  
HETATM   96  H14 UNL     1      -3.998   7.685  -3.178  1.00  0.00           H  
HETATM   97  H15 UNL     1      -2.028   7.818  -4.527  1.00  0.00           H  
HETATM   98  H16 UNL     1      -2.831   4.843  -5.118  1.00  0.00           H  
HETATM   99  H17 UNL     1      -1.197   5.296  -4.486  1.00  0.00           H  
HETATM  100  H18 UNL     1      -2.374   6.146  -7.212  1.00  0.00           H  
HETATM  101  H19 UNL     1      -0.127   5.559  -7.880  1.00  0.00           H  
HETATM  102  H20 UNL     1       0.370   5.201  -4.802  1.00  0.00           H  
HETATM  103  H21 UNL     1       1.498   5.592  -6.130  1.00  0.00           H  
HETATM  104  H22 UNL     1      -0.033   2.871  -6.204  1.00  0.00           H  
HETATM  105  H23 UNL     1       2.062   1.908  -6.287  1.00  0.00           H  
HETATM  106  H24 UNL     1       3.138   4.818  -5.978  1.00  0.00           H  
HETATM  107  H25 UNL     1       3.765   3.519  -4.999  1.00  0.00           H  
HETATM  108  H26 UNL     1       3.901   3.762  -8.129  1.00  0.00           H  
HETATM  109  H27 UNL     1       5.908   2.459  -7.745  1.00  0.00           H  
HETATM  110  H28 UNL     1       6.766   2.423  -5.497  1.00  0.00           H  
HETATM  111  H29 UNL     1       5.227   2.615  -4.683  1.00  0.00           H  
HETATM  112  H30 UNL     1       4.572   0.314  -5.890  1.00  0.00           H  
HETATM  113  H31 UNL     1       6.351   0.297  -6.327  1.00  0.00           H  
HETATM  114  H32 UNL     1       5.582  -1.740  -2.310  1.00  0.00           H  
HETATM  115  H33 UNL     1       6.066  -0.134  -1.559  1.00  0.00           H  
HETATM  116  H34 UNL     1       3.260  -1.357  -1.639  1.00  0.00           H  
HETATM  117  H35 UNL     1       2.809   0.428   0.074  1.00  0.00           H  
HETATM  118  H36 UNL     1       4.494   1.023  -0.103  1.00  0.00           H  
HETATM  119  H37 UNL     1       4.624   4.120  -1.359  1.00  0.00           H  
HETATM  120  H38 UNL     1       0.947   4.653   2.708  1.00  0.00           H  
HETATM  121  H39 UNL     1      -0.922   2.806   3.152  1.00  0.00           H  
HETATM  122  H40 UNL     1      -0.896   1.277   2.108  1.00  0.00           H  
HETATM  123  H41 UNL     1      -3.267   3.188   2.387  1.00  0.00           H  
HETATM  124  H42 UNL     1      -5.288   2.061   1.286  1.00  0.00           H  
HETATM  125  H43 UNL     1      -6.313   1.504  -0.504  1.00  0.00           H  
HETATM  126  H44 UNL     1      -7.068  -0.069  -2.183  1.00  0.00           H  
HETATM  127  H45 UNL     1      -5.596  -3.415  -2.657  1.00  0.00           H  
HETATM  128  H46 UNL     1      -7.156  -2.621  -2.855  1.00  0.00           H  
HETATM  129  H47 UNL     1      -4.732  -0.336   2.932  1.00  0.00           H  
HETATM  130  H48 UNL     1      -5.719   1.096   4.395  1.00  0.00           H  
HETATM  131  H49 UNL     1      -2.568   0.491   3.578  1.00  0.00           H  
HETATM  132  H50 UNL     1      -3.914   1.356   5.241  1.00  0.00           H  
HETATM  133  H51 UNL     1       4.184  -3.919   2.266  1.00  0.00           H  
HETATM  134  H52 UNL     1       6.853  -3.489   1.606  1.00  0.00           H  
HETATM  135  H53 UNL     1       5.962  -4.932   1.468  1.00  0.00           H  
HETATM  136  H54 UNL     1       5.848  -1.419   1.800  1.00  0.00           H  
HETATM  137  H55 UNL     1       5.861  -2.336   3.353  1.00  0.00           H  
HETATM  138  H56 UNL     1       3.748  -1.676   5.276  1.00  0.00           H  
HETATM  139  H57 UNL     1       2.026  -3.324   5.270  1.00  0.00           H  
HETATM  140  H58 UNL     1       1.819  -2.650   2.319  1.00  0.00           H  
HETATM  141  H59 UNL     1       0.777  -4.960   4.261  1.00  0.00           H  
HETATM  142  H60 UNL     1       0.456  -4.532   1.339  1.00  0.00           H  
HETATM  143  H61 UNL     1      -0.512  -6.750   3.378  1.00  0.00           H  
HETATM  144  H62 UNL     1      -1.482  -7.859   1.591  1.00  0.00           H  
HETATM  145  H63 UNL     1      -0.184  -5.585  -0.076  1.00  0.00           H  
HETATM  146  H64 UNL     1      -0.388  -7.224  -0.631  1.00  0.00           H  
HETATM  147  H65 UNL     1      -1.971  -5.692  -1.787  1.00  0.00           H  
HETATM  148  H66 UNL     1      -4.134  -5.621  -1.041  1.00  0.00           H  
HETATM  149  H67 UNL     1      -3.303  -6.773   1.753  1.00  0.00           H  
HETATM  150  H68 UNL     1      -4.785  -6.993   0.822  1.00  0.00           H  
HETATM  151  H69 UNL     1      -3.748  -4.242   1.555  1.00  0.00           H  
HETATM  152  H70 UNL     1      -5.324  -4.789   0.786  1.00  0.00           H  
HETATM  153  H71 UNL     1      -5.877  -6.026   2.875  1.00  0.00           H  
HETATM  154  H72 UNL     1      -4.348  -5.473   3.605  1.00  0.00           H  
HETATM  155  H73 UNL     1      -6.186  -4.067   4.341  1.00  0.00           H  
HETATM  156  H74 UNL     1      -4.959  -3.112   3.462  1.00  0.00           H  
HETATM  157  H75 UNL     1      -7.815  -3.802   2.643  1.00  0.00           H  
HETATM  158  H76 UNL     1      -6.925  -2.270   2.731  1.00  0.00           H  
HETATM  159  H77 UNL     1      -6.563  -3.331   1.376  1.00  0.00           H  
HETATM  160  H78 UNL     1       2.738   0.545   5.073  1.00  0.00           H  
HETATM  161  H79 UNL     1       1.440  -0.404   3.170  1.00  0.00           H  
HETATM  162  H80 UNL     1       1.211  -1.726   6.443  1.00  0.00           H  
HETATM  163  H81 UNL     1       2.542  -0.733   7.063  1.00  0.00           H  
HETATM  164  H82 UNL     1       0.525   0.070   8.102  1.00  0.00           H  
HETATM  165  H83 UNL     1       1.192   1.306   6.966  1.00  0.00           H  
HETATM  166  H84 UNL     1      -1.086  -0.668   6.389  1.00  0.00           H  
HETATM  167  H85 UNL     1      -0.526   0.684   5.305  1.00  0.00           H  
HETATM  168  H86 UNL     1      -0.578   3.183   7.437  1.00  0.00           H  
CONECT    1    2   83   84   85
CONECT    2    3   86   87
CONECT    3    4    4   88
CONECT    4    5   89
CONECT    5    6   90   91
CONECT    6    7    7   92
CONECT    7    8   93
CONECT    8    9   94   95
CONECT    9   10   10   96
CONECT   10   11   97
CONECT   11   12   98   99
CONECT   12   13   13  100
CONECT   13   14  101
CONECT   14   15  102  103
CONECT   15   16   16  104
CONECT   16   17  105
CONECT   17   18  106  107
CONECT   18   19   19  108
CONECT   19   20  109
CONECT   20   21  110  111
CONECT   21   22  112  113
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  114  115
CONECT   26   27   53  116
CONECT   27   28  117  118
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  119
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35  120
CONECT   36   37
CONECT   37   38  121  122
CONECT   38   39   51  123
CONECT   39   40
CONECT   40   41   49  124
CONECT   41   42   47
CONECT   42   43   43  125
CONECT   43   44  126
CONECT   44   45   46   46
CONECT   45  127  128
CONECT   46   47
CONECT   47   48   48
CONECT   49   50   51  129
CONECT   50  130
CONECT   51   52  131
CONECT   52  132
CONECT   53   54
CONECT   54   55   55   56
CONECT   56   57   58  133
CONECT   57  134  135
CONECT   58   59  136  137
CONECT   59   60
CONECT   60   61   75  138
CONECT   61   62   62  139
CONECT   62   63  140
CONECT   63   64   64  141
CONECT   64   65  142
CONECT   65   66   66  143
CONECT   66   67  144
CONECT   67   68  145  146
CONECT   68   69   69  147
CONECT   69   70  148
CONECT   70   71  149  150
CONECT   71   72  151  152
CONECT   72   73  153  154
CONECT   73   74  155  156
CONECT   74  157  158  159
CONECT   75   76   77  160
CONECT   76  161
CONECT   77   78  162  163
CONECT   78   79  164  165
CONECT   79   80  166  167
CONECT   80   81   81   82
CONECT   82  168
END
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SMILES for HMDB0292669 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4))

CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0292669 (CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4))

InChI=1S/C57H86N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-52(65)74-41-45(42-75-80(70,71)79-81(72,73)76-43-48-53(66)54(67)55(78-48)61-40-39-50(59)60-57(61)69)77-56(68)46(58)44-82-49(47(62)35-34-37-51(63)64)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-26,28-32,36,39-40,45-49,53-55,62,66-67H,3-4,6,8-10,15-16,19,22,27,33-35,37-38,41-44,58H2,1-2H3,(H,63,64)(H,70,71)(H,72,73)(H2,59,60,69)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,31-29-,36-32+/t45-,46+,47+,48-,49-,53-,54-,55-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5S,6R,7E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-[(7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-[(7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-[(7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidGenerator
Chemical FormulaC57H86N4O18P2S
Average Molecular Weight1209.33
Monoisotopic Molecular Weight1208.513307115
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Traditional Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C57H86N4O18P2S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-52(65)74-41-45(42-75-80(70,71)79-81(72,73)76-43-48-53(66)54(67)55(78-48)61-40-39-50(59)60-57(61)69)77-56(68)46(58)44-82-49(47(62)35-34-37-51(63)64)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-26,28-32,36,39-40,45-49,53-55,62,66-67H,3-4,6,8-10,15-16,19,22,27,33-35,37-38,41-44,58H2,1-2H3,(H,63,64)(H,70,71)(H,72,73)(H2,59,60,69)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,31-29-,36-32+/t45-,46+,47+,48-,49-,53-,54-,55-/m1/s1
InChI KeyGLDVYIJBBSRFIG-IMWAZLRVSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.97ALOGPS
logP6.92ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)-0.032ChemAxon
pKa (Strongest Basic)7.03ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area346.82 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity325.05 m³·mol⁻¹ChemAxon
Polarizability124.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+322.10730932474
DeepCCS[M-H]-320.38330932474
DeepCCS[M-2H]-354.41530932474
DeepCCS[M+Na]+328.43630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4) 10V, Positive-QTOFsplash10-000f-8900000000-e377cb477deb2c2d3d8b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4) 20V, Positive-QTOFsplash10-05mo-7900000000-dd895d1709dc9462ea4d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4) 40V, Positive-QTOFsplash10-053r-2911000000-a97d0fd91fb21196f03f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4) 10V, Negative-QTOFsplash10-0a4i-2290000000-d45db6c6f1389d960b132021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4) 20V, Negative-QTOFsplash10-00o0-9318100100-614073ed31c19d891b972021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/LTE4) 40V, Negative-QTOFsplash10-0g7u-8329010111-1ded8d2fa3d05851fd222021-10-21Wishart 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 ]