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Showing metabocard for PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0) (HMDB0275869)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 04:28:53 UTC
Update Date2022-11-30 20:00:29 UTC
HMDB IDHMDB0275869
Secondary Accession NumbersNone
Metabolite Identification
Common NamePGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0)
DescriptionPGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphoglycerophosphates 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, phosphoglycerophosphates 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. PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0), in particular, consists of one chain of one 5-oxo-eicosatetraenoyl at the C-1 position and one chain of 20-methylheneicosanoyl 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 PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs 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 PGP backbone, mainely through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0275869 (PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0))

PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0)
  Mrv1652309132106292D          

 66 65  0  0  1  0            999 V2000
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    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7720    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 HMDB0275869 (PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0))

HMDB0275869
     RDKit          3D
PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0)
150149  0  0  0  0  0  0  0  0999 V2000
    9.5834   -0.9748   -2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946   -1.9392   -3.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2366   -3.3083   -3.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712   -3.2734   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9438   -2.7700   -3.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -2.7646   -3.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -1.7176   -3.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -0.3879   -3.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    0.1414   -5.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0275869 (PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0))

PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0)
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> <DATABASE_ID>
HMDB0275869

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H86O14P2/c1-4-5-6-7-8-9-10-15-19-22-25-28-31-35-44(49)36-33-38-47(51)58-41-46(42-61-64(56,57)60-40-45(50)39-59-63(53,54)55)62-48(52)37-32-29-26-23-20-17-14-12-11-13-16-18-21-24-27-30-34-43(2)3/h8-9,15,19,25,28,31,35,43,45-46,50H,4-7,10-14,16-18,20-24,26-27,29-30,32-34,36-42H2,1-3H3,(H,56,57)(H2,53,54,55)/b9-8-,19-15-,28-25-,35-31+/t45-,46+/m0/s1

> <INCHI_KEY>
KMBBZESRBNMUPX-COJIGTMPSA-N

> <FORMULA>
C48H86O14P2

> <MOLECULAR_WEIGHT>
949.15

> <EXACT_MASS>
948.549281445

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
108.58065430272961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(20-methylhenicosanoyl)oxy]-3-{[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
12.834463363666668

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402062457625436

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548796888998385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
212.42

> <JCHEM_REFRACTIVITY>
257.2239

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(20-methylhenicosanoyl)oxy]-3-{[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy}propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0275869 (PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0))

HMDB0275869
     RDKit          3D
PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0)
150149  0  0  0  0  0  0  0  0999 V2000
    9.5834   -0.9748   -2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946   -1.9392   -3.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2366   -3.3083   -3.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712   -3.2734   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9438   -2.7700   -3.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -2.7646   -3.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -1.7176   -3.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -0.3879   -3.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    0.1414   -5.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    1.2355   -4.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    2.0400   -3.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    3.3965   -3.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    4.4444   -3.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    4.3998   -3.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    5.5019   -3.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    5.7027   -2.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    6.9835   -2.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    4.8048   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    4.1859   -3.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    3.0766   -3.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    1.8491   -3.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    1.2888   -2.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    1.3449   -2.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    0.2528   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    0.2609   -0.5631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7300   -1.0322    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -0.9918   -0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -2.3253    0.4210 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7875   -2.8790   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916   -3.5855    0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -1.8257    1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774   -2.6974    2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -2.1221    3.8096 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1987   -1.9545    3.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -0.7465    4.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -0.1891    5.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    1.3394    5.6093 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3910    2.3574    4.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839    1.4382    5.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913    1.6862    7.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225    0.3102   -0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    1.2133    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    2.0793    1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    1.0739    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684    2.1861    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389    3.4948    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    4.6691    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1909    4.7276    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407    4.4597   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6781    3.0716   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2955    0.7293   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092   -0.2032   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9500   -2.8054    3.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -2.8691    4.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8998   -1.5184   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2699   -0.1224   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 65  1  0
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 64150  1  0
M  END
Download

PDB for HMDB0275869 (PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0)             
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  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.545   2.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.878   1.441   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.806   0.743   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       7.473   1.513   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       8.242   2.848   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.702   0.180   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.138   2.284   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0       4.315   3.545   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0       2.775   3.545   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -13.755   2.876   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.294   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.627   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -21.960   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -24.833   1.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -26.166   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -27.706   0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -29.039   1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -30.372   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -31.705   1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -33.038   0.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -34.371   1.436   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -17.215  -1.433   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -19.881  -1.433   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -21.214  -0.662   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -22.547  -1.433   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -23.880  -0.662   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -25.213  -1.433   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -26.546  -0.662   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -27.879  -1.433   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -29.212  -0.662   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -30.545  -1.433   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -31.878  -0.662   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -33.211  -1.433   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -33.211   0.106   0.000  0.00  0.00           C+0
CONECT    1   22   17                                                       
CONECT    2   19    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   16   15    9                                             
CONECT    9    8   14                                                       
CONECT   10   11                                                            
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   11                                                       
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    1   18                                                       
CONECT   18   17   20   21   19                                             
CONECT   19    2   18                                                       
CONECT   20   18                                                            
CONECT   21   18   44                                                       
CONECT   22    1   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   21   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   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   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END
Download

3D PDB for HMDB0275869 (PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0))

COMPND    HMDB0275869
HETATM    1  C1  UNL     1       9.583  -0.975  -2.218  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.795  -1.939  -3.370  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.237  -3.308  -3.038  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.771  -3.273  -2.751  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.944  -2.770  -3.943  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.521  -2.765  -3.562  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.740  -1.718  -3.564  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.212  -0.388  -3.967  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.400   0.141  -5.105  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.726   1.235  -4.985  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.704   2.040  -3.735  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.196   3.397  -3.973  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.463   4.444  -3.744  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.105   4.400  -3.231  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.393   5.502  -3.050  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.086   5.703  -2.572  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.275   6.983  -2.580  1.00  0.00           O  
HETATM   18  C17 UNL     1      -0.935   4.805  -2.076  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.752   4.186  -3.127  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.195   3.077  -3.943  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.990   1.849  -3.110  1.00  0.00           C  
HETATM   22  O2  UNL     1      -2.042   1.289  -2.721  1.00  0.00           O  
HETATM   23  O3  UNL     1       0.182   1.345  -2.774  1.00  0.00           O  
HETATM   24  C21 UNL     1       0.515   0.253  -2.016  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.135   0.261  -0.563  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.730  -1.032   0.062  1.00  0.00           C  
HETATM   27  O4  UNL     1       2.112  -0.992  -0.197  1.00  0.00           O  
HETATM   28  P1  UNL     1       2.928  -2.325   0.421  1.00  0.00           P  
HETATM   29  O5  UNL     1       3.787  -2.879  -0.730  1.00  0.00           O  
HETATM   30  O6  UNL     1       1.892  -3.586   0.850  1.00  0.00           O  
HETATM   31  O7  UNL     1       3.908  -1.826   1.680  1.00  0.00           O  
HETATM   32  C24 UNL     1       3.977  -2.697   2.739  1.00  0.00           C  
HETATM   33  C25 UNL     1       4.914  -2.122   3.810  1.00  0.00           C  
HETATM   34  O8  UNL     1       6.199  -1.954   3.248  1.00  0.00           O  
HETATM   35  C26 UNL     1       4.399  -0.746   4.202  1.00  0.00           C  
HETATM   36  O9  UNL     1       5.277  -0.189   5.133  1.00  0.00           O  
HETATM   37  P2  UNL     1       4.768   1.339   5.609  1.00  0.00           P  
HETATM   38  O10 UNL     1       5.391   2.357   4.670  1.00  0.00           O  
HETATM   39  O11 UNL     1       3.084   1.438   5.598  1.00  0.00           O  
HETATM   40  O12 UNL     1       5.291   1.686   7.192  1.00  0.00           O  
HETATM   41  O13 UNL     1      -1.222   0.310  -0.372  1.00  0.00           O  
HETATM   42  C27 UNL     1      -1.937   1.213   0.430  1.00  0.00           C  
HETATM   43  O14 UNL     1      -1.318   2.079   1.052  1.00  0.00           O  
HETATM   44  C28 UNL     1      -3.387   1.074   0.477  1.00  0.00           C  
HETATM   45  C29 UNL     1      -4.168   2.186   1.110  1.00  0.00           C  
HETATM   46  C30 UNL     1      -3.939   3.495   0.412  1.00  0.00           C  
HETATM   47  C31 UNL     1      -4.701   4.669   0.799  1.00  0.00           C  
HETATM   48  C32 UNL     1      -6.191   4.728   0.674  1.00  0.00           C  
HETATM   49  C33 UNL     1      -6.741   4.460  -0.692  1.00  0.00           C  
HETATM   50  C34 UNL     1      -6.678   3.072  -1.191  1.00  0.00           C  
HETATM   51  C35 UNL     1      -7.603   2.127  -0.448  1.00  0.00           C  
HETATM   52  C36 UNL     1      -7.295   0.729  -0.928  1.00  0.00           C  
HETATM   53  C37 UNL     1      -8.309  -0.203  -0.305  1.00  0.00           C  
HETATM   54  C38 UNL     1      -7.994  -1.659  -0.582  1.00  0.00           C  
HETATM   55  C39 UNL     1      -6.679  -2.043   0.123  1.00  0.00           C  
HETATM   56  C40 UNL     1      -6.845  -1.888   1.596  1.00  0.00           C  
HETATM   57  C41 UNL     1      -5.703  -2.190   2.480  1.00  0.00           C  
HETATM   58  C42 UNL     1      -5.131  -3.559   2.420  1.00  0.00           C  
HETATM   59  C43 UNL     1      -4.067  -3.756   3.475  1.00  0.00           C  
HETATM   60  C44 UNL     1      -2.950  -2.805   3.349  1.00  0.00           C  
HETATM   61  C45 UNL     1      -1.860  -2.869   4.353  1.00  0.00           C  
HETATM   62  C46 UNL     1      -1.059  -4.092   4.500  1.00  0.00           C  
HETATM   63  C47 UNL     1      -1.738  -5.349   4.882  1.00  0.00           C  
HETATM   64  C48 UNL     1      -0.165  -4.371   3.299  1.00  0.00           C  
HETATM   65  H1  UNL     1       9.900  -1.518  -1.299  1.00  0.00           H  
HETATM   66  H2  UNL     1       8.565  -0.581  -2.151  1.00  0.00           H  
HETATM   67  H3  UNL     1      10.270  -0.122  -2.378  1.00  0.00           H  
HETATM   68  H4  UNL     1       9.420  -1.554  -4.333  1.00  0.00           H  
HETATM   69  H5  UNL     1      10.891  -2.054  -3.488  1.00  0.00           H  
HETATM   70  H6  UNL     1       9.765  -3.705  -2.172  1.00  0.00           H  
HETATM   71  H7  UNL     1       9.398  -3.937  -3.939  1.00  0.00           H  
HETATM   72  H8  UNL     1       7.421  -4.305  -2.564  1.00  0.00           H  
HETATM   73  H9  UNL     1       7.518  -2.672  -1.847  1.00  0.00           H  
HETATM   74  H10 UNL     1       7.407  -1.846  -4.239  1.00  0.00           H  
HETATM   75  H11 UNL     1       7.051  -3.582  -4.716  1.00  0.00           H  
HETATM   76  H12 UNL     1       5.049  -3.732  -3.239  1.00  0.00           H  
HETATM   77  H13 UNL     1       3.670  -1.829  -3.251  1.00  0.00           H  
HETATM   78  H14 UNL     1       6.246  -0.510  -4.425  1.00  0.00           H  
HETATM   79  H15 UNL     1       5.352   0.256  -3.122  1.00  0.00           H  
HETATM   80  H16 UNL     1       4.413  -0.456  -6.047  1.00  0.00           H  
HETATM   81  H17 UNL     1       3.114   1.636  -5.822  1.00  0.00           H  
HETATM   82  H18 UNL     1       4.221   1.631  -2.880  1.00  0.00           H  
HETATM   83  H19 UNL     1       2.613   2.094  -3.478  1.00  0.00           H  
HETATM   84  H20 UNL     1       5.203   3.527  -4.352  1.00  0.00           H  
HETATM   85  H21 UNL     1       3.877   5.460  -3.944  1.00  0.00           H  
HETATM   86  H22 UNL     1       1.624   3.500  -2.968  1.00  0.00           H  
HETATM   87  H23 UNL     1       1.982   6.423  -3.342  1.00  0.00           H  
HETATM   88  H24 UNL     1      -0.389   4.039  -1.440  1.00  0.00           H  
HETATM   89  H25 UNL     1      -1.632   5.383  -1.398  1.00  0.00           H  
HETATM   90  H26 UNL     1      -2.758   3.929  -2.722  1.00  0.00           H  
HETATM   91  H27 UNL     1      -1.999   5.018  -3.872  1.00  0.00           H  
HETATM   92  H28 UNL     1      -1.941   2.872  -4.755  1.00  0.00           H  
HETATM   93  H29 UNL     1      -0.247   3.302  -4.451  1.00  0.00           H  
HETATM   94  H30 UNL     1       1.620   0.052  -2.103  1.00  0.00           H  
HETATM   95  H31 UNL     1       0.050  -0.684  -2.470  1.00  0.00           H  
HETATM   96  H32 UNL     1       0.651   1.081  -0.002  1.00  0.00           H  
HETATM   97  H33 UNL     1       0.281  -1.896  -0.469  1.00  0.00           H  
HETATM   98  H34 UNL     1       0.495  -1.113   1.126  1.00  0.00           H  
HETATM   99  H35 UNL     1       1.216  -3.679   0.158  1.00  0.00           H  
HETATM  100  H36 UNL     1       4.416  -3.696   2.464  1.00  0.00           H  
HETATM  101  H37 UNL     1       2.990  -2.807   3.211  1.00  0.00           H  
HETATM  102  H38 UNL     1       5.000  -2.793   4.679  1.00  0.00           H  
HETATM  103  H39 UNL     1       6.061  -1.611   2.347  1.00  0.00           H  
HETATM  104  H40 UNL     1       4.327  -0.140   3.279  1.00  0.00           H  
HETATM  105  H41 UNL     1       3.418  -0.898   4.692  1.00  0.00           H  
HETATM  106  H42 UNL     1       2.753   2.255   5.153  1.00  0.00           H  
HETATM  107  H43 UNL     1       5.097   0.938   7.802  1.00  0.00           H  
HETATM  108  H44 UNL     1      -3.589   0.088   0.984  1.00  0.00           H  
HETATM  109  H45 UNL     1      -3.778   0.958  -0.561  1.00  0.00           H  
HETATM  110  H46 UNL     1      -3.844   2.225   2.181  1.00  0.00           H  
HETATM  111  H47 UNL     1      -5.228   1.918   1.136  1.00  0.00           H  
HETATM  112  H48 UNL     1      -3.727   3.374  -0.677  1.00  0.00           H  
HETATM  113  H49 UNL     1      -2.843   3.756   0.765  1.00  0.00           H  
HETATM  114  H50 UNL     1      -4.470   4.919   1.887  1.00  0.00           H  
HETATM  115  H51 UNL     1      -4.288   5.549   0.220  1.00  0.00           H  
HETATM  116  H52 UNL     1      -6.452   5.810   0.891  1.00  0.00           H  
HETATM  117  H53 UNL     1      -6.717   4.168   1.475  1.00  0.00           H  
HETATM  118  H54 UNL     1      -6.154   5.109  -1.404  1.00  0.00           H  
HETATM  119  H55 UNL     1      -7.783   4.831  -0.786  1.00  0.00           H  
HETATM  120  H56 UNL     1      -7.084   3.050  -2.255  1.00  0.00           H  
HETATM  121  H57 UNL     1      -5.713   2.588  -1.273  1.00  0.00           H  
HETATM  122  H58 UNL     1      -8.636   2.347  -0.808  1.00  0.00           H  
HETATM  123  H59 UNL     1      -7.512   2.143   0.633  1.00  0.00           H  
HETATM  124  H60 UNL     1      -6.245   0.435  -0.656  1.00  0.00           H  
HETATM  125  H61 UNL     1      -7.338   0.659  -2.040  1.00  0.00           H  
HETATM  126  H62 UNL     1      -8.527   0.017   0.727  1.00  0.00           H  
HETATM  127  H63 UNL     1      -9.264   0.009  -0.895  1.00  0.00           H  
HETATM  128  H64 UNL     1      -7.858  -1.862  -1.637  1.00  0.00           H  
HETATM  129  H65 UNL     1      -8.768  -2.326  -0.168  1.00  0.00           H  
HETATM  130  H66 UNL     1      -6.526  -3.121  -0.106  1.00  0.00           H  
HETATM  131  H67 UNL     1      -5.813  -1.501  -0.278  1.00  0.00           H  
HETATM  132  H68 UNL     1      -7.725  -2.490   1.979  1.00  0.00           H  
HETATM  133  H69 UNL     1      -7.144  -0.826   1.798  1.00  0.00           H  
HETATM  134  H70 UNL     1      -6.072  -2.050   3.542  1.00  0.00           H  
HETATM  135  H71 UNL     1      -4.894  -1.421   2.350  1.00  0.00           H  
HETATM  136  H72 UNL     1      -5.891  -4.363   2.520  1.00  0.00           H  
HETATM  137  H73 UNL     1      -4.616  -3.723   1.437  1.00  0.00           H  
HETATM  138  H74 UNL     1      -4.619  -3.650   4.458  1.00  0.00           H  
HETATM  139  H75 UNL     1      -3.750  -4.832   3.487  1.00  0.00           H  
HETATM  140  H76 UNL     1      -3.395  -1.760   3.446  1.00  0.00           H  
HETATM  141  H77 UNL     1      -2.519  -2.795   2.323  1.00  0.00           H  
HETATM  142  H78 UNL     1      -1.132  -2.029   4.095  1.00  0.00           H  
HETATM  143  H79 UNL     1      -2.238  -2.567   5.368  1.00  0.00           H  
HETATM  144  H80 UNL     1      -0.312  -3.869   5.343  1.00  0.00           H  
HETATM  145  H81 UNL     1      -1.866  -6.065   4.038  1.00  0.00           H  
HETATM  146  H82 UNL     1      -2.652  -5.221   5.504  1.00  0.00           H  
HETATM  147  H83 UNL     1      -1.033  -5.923   5.578  1.00  0.00           H  
HETATM  148  H84 UNL     1       0.627  -3.594   3.217  1.00  0.00           H  
HETATM  149  H85 UNL     1       0.363  -5.321   3.511  1.00  0.00           H  
HETATM  150  H86 UNL     1      -0.767  -4.515   2.391  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7    7   76
CONECT    7    8   77
CONECT    8    9   78   79
CONECT    9   10   10   80
CONECT   10   11   81
CONECT   11   12   82   83
CONECT   12   13   13   84
CONECT   13   14   85
CONECT   14   15   15   86
CONECT   15   16   87
CONECT   16   17   17   18
CONECT   18   19   88   89
CONECT   19   20   90   91
CONECT   20   21   92   93
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   94   95
CONECT   25   26   41   96
CONECT   26   27   97   98
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   99
CONECT   31   32
CONECT   32   33  100  101
CONECT   33   34   35  102
CONECT   34  103
CONECT   35   36  104  105
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  106
CONECT   40  107
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45  108  109
CONECT   45   46  110  111
CONECT   46   47  112  113
CONECT   47   48  114  115
CONECT   48   49  116  117
CONECT   49   50  118  119
CONECT   50   51  120  121
CONECT   51   52  122  123
CONECT   52   53  124  125
CONECT   53   54  126  127
CONECT   54   55  128  129
CONECT   55   56  130  131
CONECT   56   57  132  133
CONECT   57   58  134  135
CONECT   58   59  136  137
CONECT   59   60  138  139
CONECT   60   61  140  141
CONECT   61   62  142  143
CONECT   62   63   64  144
CONECT   63  145  146  147
CONECT   64  148  149  150
END
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SMILES for HMDB0275869 (PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0))

[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
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INCHI for HMDB0275869 (PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0))

InChI=1S/C48H86O14P2/c1-4-5-6-7-8-9-10-15-19-22-25-28-31-35-44(49)36-33-38-47(51)58-41-46(42-61-64(56,57)60-40-45(50)39-59-63(53,54)55)62-48(52)37-32-29-26-23-20-17-14-12-11-13-16-18-21-24-27-30-34-43(2)3/h8-9,15,19,25,28,31,35,43,45-46,50H,4-7,10-14,16-18,20-24,26-27,29-30,32-34,36-42H2,1-3H3,(H,56,57)(H2,53,54,55)/b9-8-,19-15-,28-25-,35-31+/t45-,46+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2S)-2-Hydroxy-3-({hydroxy[(2R)-2-[(20-methylhenicosanoyl)oxy]-3-{[(8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonateGenerator
Chemical FormulaC48H86O14P2
Average Molecular Weight949.15
Monoisotopic Molecular Weight948.549281445
IUPAC Name[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(20-methylhenicosanoyl)oxy]-3-{[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid
Traditional Name(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(20-methylhenicosanoyl)oxy]-3-{[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy}propoxy)phosphoryl]oxy}propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C48H86O14P2/c1-4-5-6-7-8-9-10-15-19-22-25-28-31-35-44(49)36-33-38-47(51)58-41-46(42-61-64(56,57)60-40-45(50)39-59-63(53,54)55)62-48(52)37-32-29-26-23-20-17-14-12-11-13-16-18-21-24-27-30-34-43(2)3/h8-9,15,19,25,28,31,35,43,45-46,50H,4-7,10-14,16-18,20-24,26-27,29-30,32-34,36-42H2,1-3H3,(H,56,57)(H2,53,54,55)/b9-8-,19-15-,28-25-,35-31+/t45-,46+/m0/s1
InChI KeyKMBBZESRBNMUPX-COJIGTMPSA-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
logP7.79ALOGPS
logP12.83ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)1.35ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area212.42 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity257.22 m³·mol⁻¹ChemAxon
Polarizability108.58 ųChemAxon
Number of Rings0ChemAxon
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]+311.88132859911
AllCCS[M+H-H2O]+312.05332859911
AllCCS[M+Na]+311.63332859911
AllCCS[M+NH4]+311.69232859911
AllCCS[M-H]-306.87732859911
AllCCS[M+Na-2H]-313.96332859911
AllCCS[M+HCOO]-321.67632859911
DeepCCS[M+H]+302.43130932474
DeepCCS[M-H]-300.53630932474
DeepCCS[M-2H]-334.15830932474
DeepCCS[M+Na]+308.20930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0) 10V, Positive-QTOFsplash10-0002-4100005098-2453781bd286ad3cb0a52021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0) 20V, Positive-QTOFsplash10-0pba-4611006980-10f5f8555d09c3ee942b2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0) 40V, Positive-QTOFsplash10-0pvj-4194032100-649f876e9adc96fd0e7a2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0) 10V, Negative-QTOFsplash10-0002-0010000009-9b1b971b1d5d2625ec352021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0) 20V, Negative-QTOFsplash10-0002-4092006003-7c3928dc6e4101b9d9e72021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(20:4(6E,8Z,11Z,14Z)+=O(5)/i-22:0) 40V, Negative-QTOFsplash10-0f6y-3092251000-0ccd84d36ce18ed3be9b2021-10-19Wishart 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 ]