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Showing metabocard for PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)) (HMDB0284412)

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enzymes (43) Show 43 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-14 00:04:19 UTC
Update Date2022-11-30 20:04:30 UTC
HMDB IDHMDB0284412
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R))
DescriptionPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)) is an oxidized phosphatidylethanolamine (PE). Oxidized phosphatidylethanolamines are glycerophospholipids in which a phosphorylethanolamine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylethanolamines 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, phosphatidylethanolamines 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. PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)), in particular, consists of one chain of one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl at the C-1 position and one chain of 5,6-Dihydroxyeicosatetraenoyl 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 PEs can be synthesized via three different routes. In one route, the oxidized PE is synthetized de novo following the same mechanisms as for PEs 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 PE backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0284412 (PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)))

PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R))
  Mrv1652309142102042D          

 60 59  0  0  1  0            999 V2000
   -3.8021    0.3607    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
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -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
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    0.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4795    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1936    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9077    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7327    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4469    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1610    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9860    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7001    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4142    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2392    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9533    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6674    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4924    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2066    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9207    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7457    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4598    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1740    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -0.7679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3661   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0802   -0.3549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0802    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5084   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3334   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0475   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7616   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5866   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3007   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0149   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8399   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5540   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2681   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0931   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8072   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5213   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
  8  7  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
Download

3D MOL for HMDB0284412 (PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)))

HMDB0284412
     RDKit          3D
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R))
133132  0  0  0  0  0  0  0  0999 V2000
    8.2341    6.6863   -1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5036    5.4217   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2492    5.6726    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8541    5.4227    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901    4.8117    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926    5.7944    2.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230    5.4764    3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557    4.1010    4.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457    3.9729    5.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986    3.4564    6.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    2.9216    6.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896    1.4905    7.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137    0.5757    6.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326    0.9076    5.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    0.3041    3.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -0.5049    3.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -0.9213    3.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -2.4309    3.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -3.1840    2.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -2.6547    1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -3.1219    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -2.5107   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -1.2772   -0.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -3.2709   -1.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -2.7859   -1.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606   -3.9886   -2.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5826   -3.6119   -3.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785   -3.0125   -4.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -2.5712   -5.6691 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8093   -3.7715   -5.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -1.3152   -5.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -2.0976   -7.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -2.3845   -6.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -1.9546   -8.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -2.6603   -9.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -4.6157   -1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -5.9528   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   -6.4704   -1.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -6.5895    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -5.8040    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -4.5856    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -3.9654    2.8631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6877   -2.7928    3.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -3.7765    2.7110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4505   -4.8552    2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2301   -2.4618    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7774   -1.3964    3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708   -0.3507    2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391   -0.1307    1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -0.0339    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    1.0527    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    2.3592    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563    2.7520    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    3.1087   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504    3.1807   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657    2.2757   -2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5745    2.7024   -3.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    4.0881   -4.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1081    4.5451   -3.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224    6.3442   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1550    6.9910   -2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142    7.4995   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070    4.8271   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2000    4.8199   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431    6.1174    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4435    5.6235    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    4.7543    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    3.8469    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763    6.8042    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    6.1923    4.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    3.8465    4.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582    3.3159    3.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2913    4.3323    5.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565    3.3802    7.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    3.2882    6.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    3.4259    7.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    1.1556    7.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692   -0.5011    6.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    0.4993    5.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    2.0013    5.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798    0.5533    3.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044   -0.8915    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -0.6078    4.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -0.5635    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -2.9217    4.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -4.2872    2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -1.5982    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -3.1411    1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -4.2179    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -2.7693    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -1.9381   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -2.4429   -2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -4.7057   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -2.8874   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -4.5074   -3.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -0.6181   -5.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -1.7530   -6.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   -3.4332   -6.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.8677   -8.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -2.2143   -8.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -2.5708   -9.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -2.3171  -10.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142   -7.4375   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -7.1577    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -5.5114    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4282   -6.4865    2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -3.8531    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -4.7674    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719   -4.6802    3.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -2.6912    4.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1378   -3.7342    3.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4214   -4.6899    2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505   -2.3652    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641   -2.5320    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -1.4905    4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948    0.3787    3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -1.0888    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080    0.6689    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -0.9467    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    0.9143    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    2.6399   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    3.1100    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    2.8014    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773    3.3942   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    2.8796   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002    4.2378   -2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896    1.1973   -2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2585    1.9969   -4.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0124    4.8248   -3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6067    4.0888   -5.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1755    4.6305   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7555    3.7118   -4.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3448    5.4884   -4.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 26 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
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 41 42  1  0
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 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
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 51 52  1  0
 52 53  1  0
 53 54  2  0
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 55 56  1  0
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 58 59  1  0
  1 60  1  0
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 21 89  1  0
 21 90  1  0
 25 91  1  0
 25 92  1  0
 26 93  1  6
 27 94  1  0
 27 95  1  0
 31 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  1
 43110  1  0
 44111  1  1
 45112  1  0
 46113  1  0
 46114  1  0
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 50119  1  0
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 55125  1  0
 55126  1  0
 56127  1  0
 57128  1  0
 58129  1  0
 58130  1  0
 59131  1  0
 59132  1  0
 59133  1  0
M  END
Download

3D SDF for HMDB0284412 (PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)))

PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R))
  Mrv1652309142102042D          

 60 59  0  0  1  0            999 V2000
   -3.8021    0.3607    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
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -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
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    0.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4795    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1936    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9077    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7327    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4469    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1610    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9860    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7001    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4142    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2392    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9533    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6674    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4924    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2066    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9207    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7457    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4598    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1740    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -0.7679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3661   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0802   -0.3549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0802    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5084   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3334   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0475   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7616   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5866   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3007   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0149   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8399   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5540   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2681   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0931   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8072   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5213   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
  8  7  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0284412

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCC[C@@H](O)[C@H](O)C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C47H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-46(51)55-41-43(42-57-59(53,54)56-40-39-48)58-47(52)38-34-36-45(50)44(49)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-26,29-32,43-45,49-50H,3-4,9-10,15-16,19,22,27-28,33-42,48H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,31-29-,32-30-/t43-,44-,45-/m1/s1

> <INCHI_KEY>
QYBXWCNBIYWGMM-XIJYLOCFSA-N

> <FORMULA>
C47H74NO10P

> <MOLECULAR_WEIGHT>
844.08

> <EXACT_MASS>
843.505034585

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
93.95022728214096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-{[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
8.815763302670035

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.874056648820137

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136534652

> <JCHEM_PKA_STRONGEST_BASIC>
9.99987130217546

> <JCHEM_POLAR_SURFACE_AREA>
174.83999999999997

> <JCHEM_REFRACTIVITY>
251.2109000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-{[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0284412 (PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)))

HMDB0284412
     RDKit          3D
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R))
133132  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0284412 (PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)))

HEADER    PROTEIN                                 14-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-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  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+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       4.878   1.441   0.000  0.00  0.00           N+0
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HETATM   17  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
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HETATM   19  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.962   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.295   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.628   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.168   0.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -19.501   1.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.834   0.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -22.374   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -23.707   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -25.040   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -26.580   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -27.913   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -29.246   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -30.786   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -32.119   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -33.452   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -34.992   0.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -36.325   1.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -37.658   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.883  -2.873   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -13.216   0.778   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.422  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -18.755  -1.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -20.088  -0.662   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -21.628  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -22.961  -1.433   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -24.294  -0.662   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -25.834  -0.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -27.167  -1.433   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -28.500  -0.662   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -30.040  -0.662   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -31.373  -1.433   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -32.706  -0.662   0.000  0.00  0.00           C+0
CONECT    1   15    6                                                       
CONECT    2    8    3                                                       
CONECT    3    2    4    5   11                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7                                                       
CONECT    7    6    9   10    8                                             
CONECT    8    2    7                                                       
CONECT    9    7                                                            
CONECT   10    7   38                                                       
CONECT   11   12    3                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    1   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   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                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   10   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   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                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END
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3D PDB for HMDB0284412 (PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)))

COMPND    HMDB0284412
HETATM    1  C1  UNL     1       8.234   6.686  -1.844  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.504   5.422  -1.024  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.249   5.673   0.207  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.854   5.423   1.421  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.490   4.812   1.652  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.793   5.794   2.529  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.323   5.476   3.699  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.456   4.101   4.219  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.246   3.973   5.448  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.799   3.456   6.567  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.424   2.922   6.771  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.490   1.490   7.084  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.914   0.576   6.361  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.133   0.908   5.145  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.647   0.304   3.909  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.905  -0.505   3.190  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.513  -0.921   3.484  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.563  -2.431   3.563  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.815  -3.184   2.781  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.885  -2.655   1.795  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.301  -3.122   0.385  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.282  -2.511  -0.541  1.00  0.00           C  
HETATM   23  O1  UNL     1       0.328  -1.277  -0.795  1.00  0.00           O  
HETATM   24  O2  UNL     1      -0.704  -3.271  -1.115  1.00  0.00           O  
HETATM   25  C23 UNL     1      -1.714  -2.786  -1.988  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.561  -3.989  -2.368  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.583  -3.612  -3.397  1.00  0.00           C  
HETATM   28  O3  UNL     1      -2.879  -3.013  -4.453  1.00  0.00           O  
HETATM   29  P1  UNL     1      -3.967  -2.571  -5.669  1.00  0.00           P  
HETATM   30  O4  UNL     1      -4.809  -3.771  -5.999  1.00  0.00           O  
HETATM   31  O5  UNL     1      -4.957  -1.315  -5.165  1.00  0.00           O  
HETATM   32  O6  UNL     1      -3.135  -2.098  -7.059  1.00  0.00           O  
HETATM   33  C26 UNL     1      -1.768  -2.384  -6.944  1.00  0.00           C  
HETATM   34  C27 UNL     1      -1.002  -1.955  -8.181  1.00  0.00           C  
HETATM   35  N1  UNL     1      -1.528  -2.660  -9.310  1.00  0.00           N  
HETATM   36  O7  UNL     1      -3.095  -4.616  -1.216  1.00  0.00           O  
HETATM   37  C28 UNL     1      -2.711  -5.953  -0.909  1.00  0.00           C  
HETATM   38  O8  UNL     1      -1.923  -6.470  -1.723  1.00  0.00           O  
HETATM   39  C29 UNL     1      -3.240  -6.590   0.276  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.078  -5.804   1.213  1.00  0.00           C  
HETATM   41  C31 UNL     1      -3.457  -4.586   1.792  1.00  0.00           C  
HETATM   42  C32 UNL     1      -4.289  -3.965   2.863  1.00  0.00           C  
HETATM   43  O9  UNL     1      -3.688  -2.793   3.376  1.00  0.00           O  
HETATM   44  C33 UNL     1      -5.717  -3.776   2.711  1.00  0.00           C  
HETATM   45  O10 UNL     1      -6.450  -4.855   2.199  1.00  0.00           O  
HETATM   46  C34 UNL     1      -6.230  -2.462   2.161  1.00  0.00           C  
HETATM   47  C35 UNL     1      -5.777  -1.396   3.045  1.00  0.00           C  
HETATM   48  C36 UNL     1      -5.071  -0.351   2.722  1.00  0.00           C  
HETATM   49  C37 UNL     1      -4.639  -0.131   1.333  1.00  0.00           C  
HETATM   50  C38 UNL     1      -3.185  -0.034   1.192  1.00  0.00           C  
HETATM   51  C39 UNL     1      -2.585   1.053   0.786  1.00  0.00           C  
HETATM   52  C40 UNL     1      -3.095   2.359   0.401  1.00  0.00           C  
HETATM   53  C41 UNL     1      -4.456   2.752   0.498  1.00  0.00           C  
HETATM   54  C42 UNL     1      -5.230   3.109  -0.479  1.00  0.00           C  
HETATM   55  C43 UNL     1      -4.850   3.181  -1.936  1.00  0.00           C  
HETATM   56  C44 UNL     1      -5.766   2.276  -2.651  1.00  0.00           C  
HETATM   57  C45 UNL     1      -6.574   2.702  -3.591  1.00  0.00           C  
HETATM   58  C46 UNL     1      -6.659   4.088  -4.027  1.00  0.00           C  
HETATM   59  C47 UNL     1      -8.108   4.545  -3.746  1.00  0.00           C  
HETATM   60  H1  UNL     1       7.522   6.344  -2.646  1.00  0.00           H  
HETATM   61  H2  UNL     1       9.155   6.991  -2.382  1.00  0.00           H  
HETATM   62  H3  UNL     1       7.814   7.499  -1.239  1.00  0.00           H  
HETATM   63  H4  UNL     1       7.607   4.827  -0.987  1.00  0.00           H  
HETATM   64  H5  UNL     1       9.200   4.820  -1.712  1.00  0.00           H  
HETATM   65  H6  UNL     1      10.243   6.117   0.093  1.00  0.00           H  
HETATM   66  H7  UNL     1       9.444   5.624   2.316  1.00  0.00           H  
HETATM   67  H8  UNL     1       6.890   4.754   0.736  1.00  0.00           H  
HETATM   68  H9  UNL     1       7.706   3.847   2.099  1.00  0.00           H  
HETATM   69  H10 UNL     1       6.676   6.804   2.174  1.00  0.00           H  
HETATM   70  H11 UNL     1       5.814   6.192   4.368  1.00  0.00           H  
HETATM   71  H12 UNL     1       5.372   3.847   4.526  1.00  0.00           H  
HETATM   72  H13 UNL     1       6.658   3.316   3.483  1.00  0.00           H  
HETATM   73  H14 UNL     1       8.291   4.332   5.439  1.00  0.00           H  
HETATM   74  H15 UNL     1       7.456   3.380   7.461  1.00  0.00           H  
HETATM   75  H16 UNL     1       4.668   3.288   6.124  1.00  0.00           H  
HETATM   76  H17 UNL     1       5.125   3.426   7.794  1.00  0.00           H  
HETATM   77  H18 UNL     1       6.052   1.156   7.970  1.00  0.00           H  
HETATM   78  H19 UNL     1       4.969  -0.501   6.609  1.00  0.00           H  
HETATM   79  H20 UNL     1       3.108   0.499   5.361  1.00  0.00           H  
HETATM   80  H21 UNL     1       3.936   2.001   5.016  1.00  0.00           H  
HETATM   81  H22 UNL     1       5.680   0.553   3.606  1.00  0.00           H  
HETATM   82  H23 UNL     1       4.404  -0.892   2.276  1.00  0.00           H  
HETATM   83  H24 UNL     1       2.075  -0.608   4.415  1.00  0.00           H  
HETATM   84  H25 UNL     1       1.867  -0.564   2.652  1.00  0.00           H  
HETATM   85  H26 UNL     1       3.222  -2.922   4.267  1.00  0.00           H  
HETATM   86  H27 UNL     1       1.879  -4.287   2.862  1.00  0.00           H  
HETATM   87  H28 UNL     1       0.657  -1.598   1.824  1.00  0.00           H  
HETATM   88  H29 UNL     1      -0.160  -3.141   1.936  1.00  0.00           H  
HETATM   89  H30 UNL     1       1.186  -4.218   0.287  1.00  0.00           H  
HETATM   90  H31 UNL     1       2.326  -2.769   0.158  1.00  0.00           H  
HETATM   91  H32 UNL     1      -2.282  -1.938  -1.600  1.00  0.00           H  
HETATM   92  H33 UNL     1      -1.221  -2.443  -2.921  1.00  0.00           H  
HETATM   93  H34 UNL     1      -1.877  -4.706  -2.856  1.00  0.00           H  
HETATM   94  H35 UNL     1      -4.298  -2.887  -2.927  1.00  0.00           H  
HETATM   95  H36 UNL     1      -4.095  -4.507  -3.784  1.00  0.00           H  
HETATM   96  H37 UNL     1      -4.987  -0.618  -5.857  1.00  0.00           H  
HETATM   97  H38 UNL     1      -1.395  -1.753  -6.085  1.00  0.00           H  
HETATM   98  H39 UNL     1      -1.577  -3.433  -6.686  1.00  0.00           H  
HETATM   99  H40 UNL     1      -1.112  -0.868  -8.362  1.00  0.00           H  
HETATM  100  H41 UNL     1       0.061  -2.214  -8.023  1.00  0.00           H  
HETATM  101  H42 UNL     1      -2.567  -2.571  -9.309  1.00  0.00           H  
HETATM  102  H43 UNL     1      -1.132  -2.317 -10.225  1.00  0.00           H  
HETATM  103  H44 UNL     1      -3.914  -7.437  -0.083  1.00  0.00           H  
HETATM  104  H45 UNL     1      -2.420  -7.158   0.798  1.00  0.00           H  
HETATM  105  H46 UNL     1      -5.016  -5.511   0.649  1.00  0.00           H  
HETATM  106  H47 UNL     1      -4.428  -6.486   2.015  1.00  0.00           H  
HETATM  107  H48 UNL     1      -3.325  -3.853   0.959  1.00  0.00           H  
HETATM  108  H49 UNL     1      -2.444  -4.767   2.223  1.00  0.00           H  
HETATM  109  H50 UNL     1      -4.172  -4.680   3.794  1.00  0.00           H  
HETATM  110  H51 UNL     1      -4.028  -2.691   4.299  1.00  0.00           H  
HETATM  111  H52 UNL     1      -6.138  -3.734   3.804  1.00  0.00           H  
HETATM  112  H53 UNL     1      -7.421  -4.690   2.312  1.00  0.00           H  
HETATM  113  H54 UNL     1      -6.150  -2.365   1.099  1.00  0.00           H  
HETATM  114  H55 UNL     1      -7.364  -2.532   2.344  1.00  0.00           H  
HETATM  115  H56 UNL     1      -6.073  -1.490   4.105  1.00  0.00           H  
HETATM  116  H57 UNL     1      -4.795   0.379   3.496  1.00  0.00           H  
HETATM  117  H58 UNL     1      -4.876  -1.089   0.712  1.00  0.00           H  
HETATM  118  H59 UNL     1      -5.208   0.669   0.902  1.00  0.00           H  
HETATM  119  H60 UNL     1      -2.580  -0.947   1.450  1.00  0.00           H  
HETATM  120  H61 UNL     1      -1.452   0.914   0.739  1.00  0.00           H  
HETATM  121  H62 UNL     1      -2.688   2.640  -0.639  1.00  0.00           H  
HETATM  122  H63 UNL     1      -2.505   3.110   1.062  1.00  0.00           H  
HETATM  123  H64 UNL     1      -4.928   2.801   1.516  1.00  0.00           H  
HETATM  124  H65 UNL     1      -6.277   3.394  -0.241  1.00  0.00           H  
HETATM  125  H66 UNL     1      -3.797   2.880  -2.100  1.00  0.00           H  
HETATM  126  H67 UNL     1      -5.000   4.238  -2.215  1.00  0.00           H  
HETATM  127  H68 UNL     1      -5.790   1.197  -2.404  1.00  0.00           H  
HETATM  128  H69 UNL     1      -7.259   1.997  -4.115  1.00  0.00           H  
HETATM  129  H70 UNL     1      -6.012   4.825  -3.596  1.00  0.00           H  
HETATM  130  H71 UNL     1      -6.607   4.089  -5.168  1.00  0.00           H  
HETATM  131  H72 UNL     1      -8.175   4.631  -2.624  1.00  0.00           H  
HETATM  132  H73 UNL     1      -8.755   3.712  -4.041  1.00  0.00           H  
HETATM  133  H74 UNL     1      -8.345   5.488  -4.242  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4    4   65
CONECT    4    5   66
CONECT    5    6   67   68
CONECT    6    7    7   69
CONECT    7    8   70
CONECT    8    9   71   72
CONECT    9   10   10   73
CONECT   10   11   74
CONECT   11   12   75   76
CONECT   12   13   13   77
CONECT   13   14   78
CONECT   14   15   79   80
CONECT   15   16   16   81
CONECT   16   17   82
CONECT   17   18   83   84
CONECT   18   19   19   85
CONECT   19   20   86
CONECT   20   21   87   88
CONECT   21   22   89   90
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   91   92
CONECT   26   27   36   93
CONECT   27   28   94   95
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   96
CONECT   32   33
CONECT   33   34   97   98
CONECT   34   35   99  100
CONECT   35  101  102
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40  103  104
CONECT   40   41  105  106
CONECT   41   42  107  108
CONECT   42   43   44  109
CONECT   43  110
CONECT   44   45   46  111
CONECT   45  112
CONECT   46   47  113  114
CONECT   47   48   48  115
CONECT   48   49  116
CONECT   49   50  117  118
CONECT   50   51   51  119
CONECT   51   52  120
CONECT   52   53  121  122
CONECT   53   54   54  123
CONECT   54   55  124
CONECT   55   56  125  126
CONECT   56   57   57  127
CONECT   57   58  128
CONECT   58   59  129  130
CONECT   59  131  132  133
END
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SMILES for HMDB0284412 (PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)))

[H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCC[C@@H](O)[C@H](O)C\C=C/C\C=C/C\C=C/C\C=C/CC
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INCHI for HMDB0284412 (PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)))

InChI=1S/C47H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-46(51)55-41-43(42-57-59(53,54)56-40-39-48)58-47(52)38-34-36-45(50)44(49)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-26,29-32,43-45,49-50H,3-4,9-10,15-16,19,22,27-28,33-42,48H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,31-29-,32-30-/t43-,44-,45-/m1/s1
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Synonyms
ValueSource
(2-Aminoethoxy)[(2R)-2-{[(5R,6R,8Z,11Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy]phosphinateHMDB
Chemical FormulaC47H74NO10P
Average Molecular Weight844.08
Monoisotopic Molecular Weight843.505034585
IUPAC Name(2-aminoethoxy)[(2R)-2-{[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-2-{[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCC[C@@H](O)[C@H](O)C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C47H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-46(51)55-41-43(42-57-59(53,54)56-40-39-48)58-47(52)38-34-36-45(50)44(49)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-26,29-32,43-45,49-50H,3-4,9-10,15-16,19,22,27-28,33-42,48H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,31-29-,32-30-/t43-,44-,45-/m1/s1
InChI KeyQYBXWCNBIYWGMM-XIJYLOCFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentPhosphatidylethanolamines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphoethanolamine
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Fatty acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Amino acid or derivatives
  • 1,2-diol
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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
logP6.94ALOGPS
logP8.82ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area174.84 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity251.21 m³·mol⁻¹ChemAxon
Polarizability93.95 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]+295.89732859911
AllCCS[M+H-H2O]+295.82932859911
AllCCS[M+Na]+295.93132859911
AllCCS[M+NH4]+295.92832859911
AllCCS[M-H]-302.86132859911
AllCCS[M+Na-2H]-310.09832859911
AllCCS[M+HCOO]-318.0232859911
DeepCCS[M+H]+264.12230932474
DeepCCS[M-H]-261.78230932474
DeepCCS[M-2H]-295.58530932474
DeepCCS[M+Na]+270.09330932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 2.51 minutes32390414
Predicted by Siyang on May 30, 202230.4741 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.76 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5299.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid266.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid302.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid282.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid656.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1661.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid857.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)271.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2999.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1252.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2667.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1135.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid723.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate367.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA300.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)) 10V, Positive-QTOFsplash10-0006-0000000190-f1f38bcfb25d6a5d87cf2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)) 20V, Positive-QTOFsplash10-0udl-0003060970-b90cb6a69732cd806a482021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)) 40V, Positive-QTOFsplash10-0udi-0003060930-0f0f906fb3d875f774cb2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)) 10V, Positive-QTOFsplash10-014i-0000000190-4ab55c7d920d1db1f5332021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)) 20V, Positive-QTOFsplash10-014i-0000000190-9b862fdf2f62be9fc9d22021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)) 40V, Positive-QTOFsplash10-00di-0100200190-01bb494bba81cd52117f2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)) 10V, Negative-QTOFsplash10-0006-0003000090-2232cfb3f703003c85492021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)) 20V, Negative-QTOFsplash10-0006-0003000090-2232cfb3f703003c85492021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)) 40V, Negative-QTOFsplash10-0053-0109030030-1fe3d31a048e81d9508d2021-10-19Wishart 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 Compound156987764
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 ]

Only showing the first 10 proteins. There are 43 proteins in total.

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Enzymes

Enzyme Details
1. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
2. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
3. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
4. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
5. Group XIIB secretory phospholipase A2-like protein
General function:
Involved in phospholipase A2 activity
Specific function:
Not known; does not seem to have catalytic activity.
Gene Name:
PLA2G12B
Uniprot ID:
Q9BX93
Molecular weight:
Not Available
Enzyme Details
6. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
7. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
8. 85/88 kDa calcium-independent phospholipase A2
General function:
Involved in metabolic process
Specific function:
Catalyzes the release of fatty acids from phospholipids. It has been implicated in normal phospholipid remodeling, nitric oxide-induced or vasopressin-induced arachidonic acid release and in leukotriene and prostaglandin production. May participate in fas mediated apoptosis and in regulating transmembrane ion flux in glucose-stimulated B-cells. Has a role in cardiolipin (CL) deacylation. Required for both speed and directionality of monocyte MCP1/CCL2-induced chemotaxis through regulation of F-actin polymerization at the pseudopods. Isoform ankyrin-iPLA2-1 and isoform ankyrin-iPLA2-2, which lack the catalytic domain, are probably involved in the negative regulation of iPLA2 activity.
Gene Name:
PLA2G6
Uniprot ID:
O60733
Molecular weight:
84092.635
Enzyme Details
9. Group IID secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. L-alpha-1-palmitoyl-2-linoleoyl phosphatidylethanolamine is more efficiently hydrolyzed than the other phospholipids examined.
Gene Name:
PLA2G2D
Uniprot ID:
Q9UNK4
Molecular weight:
16546.1
Enzyme Details
10. Phospholipase D2
General function:
Involved in protein binding
Specific function:
May have a role in signal-induced cytoskeletal regulation and/or endocytosis (By similarity).
Gene Name:
PLD2
Uniprot ID:
O14939
Molecular weight:
104656.485

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters