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Showing metabocard for PE(18:0/LTE4) (HMDB0261124)

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enzymes (43) Show 43 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-12 02:55:38 UTC
Update Date2022-11-30 19:54:00 UTC
HMDB IDHMDB0261124
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE(18:0/LTE4)
DescriptionPE(18:0/LTE4) 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(18:0/LTE4), in particular, consists of one chain of one octadecanoyl at the C-1 position and one chain of Leukotriene E4 at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0261124 (PE(18:0/LTE4))


  Mrv1652309122104552D          

 61 60  0  0  1  0            999 V2000
   16.3412  -17.9405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9649  -18.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7444  -18.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3681  -18.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2122  -19.5608    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0223  -19.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4020  -19.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0563  -20.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2767  -20.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1208  -21.4511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3412  -21.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7176  -21.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9380  -21.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7821  -22.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3144  -20.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5349  -21.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112  -20.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317  -20.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080  -20.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285  -20.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1048  -20.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253  -20.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7016  -19.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221  -20.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984  -19.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189  -19.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952  -19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157  -19.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921  -19.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125  -19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889  -18.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7444  -21.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5240  -21.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6799  -20.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1476  -22.2612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9917  -23.0713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9272  -21.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5508  -22.5313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.3304  -22.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9540  -22.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7336  -22.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3572  -23.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1368  -22.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7604  -23.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5399  -23.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6959  -22.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4754  -21.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6313  -21.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0077  -20.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1636  -19.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5399  -19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6959  -18.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0722  -17.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4863  -21.4511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8626  -20.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2658  -21.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4217  -20.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2013  -20.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3572  -19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7336  -18.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1368  -19.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 44 45  2  0  0  0  0
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 52 53  1  0  0  0  0
 39 54  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
M  END
Download

3D MOL for HMDB0261124 (PE(18:0/LTE4))

HMDB0261124
     RDKit          3D
PE(18:0/LTE4)
144143  0  0  0  0  0  0  0  0999 V2000
   -2.1345   -0.0292   -7.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -0.8664   -8.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -1.4908   -7.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -2.3865   -6.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -3.0467   -5.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -3.9000   -5.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -5.1792   -5.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -5.9919   -4.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -6.6152   -3.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -6.3761   -2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -5.4929   -2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -5.2795   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -4.3957   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6002   -4.2005    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124   -3.3516    1.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3608   -2.1252    2.4161 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -2.7666    3.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -3.3539    4.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1866   -3.7783    5.3863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -2.3890    3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -1.7202    2.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -2.1318    4.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -1.1228    3.6673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9175   -1.7932    3.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.9969    2.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    0.0822    2.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.5837    4.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    0.7074    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    2.2068    1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    2.9907    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    2.5318   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284    3.3780   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231    2.9451   -2.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    2.9426   -3.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    4.2545   -3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    4.0882   -4.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    3.1347   -3.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    3.5459   -1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    4.8448   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031    5.4719   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626    4.8610    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    3.6278    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    3.1655    2.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    2.8687    1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -0.1148    4.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -0.6689    5.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284    0.3765    7.1471 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5834    1.5347    7.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    0.9777    7.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   -0.4711    8.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -1.8151    8.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904   -2.6132    9.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -3.9727    9.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775   -2.5875   -0.0713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3796   -1.8777    0.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   -1.4972   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880   -0.6672   -1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -1.3543   -2.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980   -2.4069   -3.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869   -3.5767   -3.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1297   -2.1446   -2.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -0.6510   -8.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    0.2638   -6.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936    0.8769   -8.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -0.2366   -8.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -1.6810   -8.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -0.6877   -6.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   -2.0560   -7.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -3.1664   -7.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -1.7286   -6.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -3.4995   -4.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -2.1892   -4.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -3.4283   -6.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -5.6927   -5.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -6.8776   -5.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -5.4373   -4.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -7.3007   -3.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -6.8641   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592   -4.9624   -2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -5.7884    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   -3.9302   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -4.7732    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511   -3.9886    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243   -3.5744    4.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450   -1.9216    4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540   -4.2711    3.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -3.6185    5.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -4.7555    5.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -0.6698    2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -2.7234    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -2.2014    4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61144  1  0
M  END
Download

3D SDF for HMDB0261124 (PE(18:0/LTE4))


  Mrv1652309122104552D          

 61 60  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0261124

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H83N2O11PS/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-45(52)56-37-40(38-58-60(54,55)57-36-35-47)59-46(53)41(48)39-61-43(42(49)31-30-33-44(50)51)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,20,22,24,26,28,32,40-43,49H,3-11,13,15-19,21,23,25,27,29-31,33-39,47-48H2,1-2H3,(H,50,51)(H,54,55)/b14-12-,22-20-,26-24+,32-28+/t40-,41+,42+,43-/m1/s1

> <INCHI_KEY>
FIBDUKXFDQZQKQ-CQWPWFAMSA-N

> <FORMULA>
C46H83N2O11PS

> <MOLECULAR_WEIGHT>
903.21

> <EXACT_MASS>
902.545519673

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
105.11864798272082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
6.457693048350157

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.063769047012302

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8660190655451894

> <JCHEM_PKA_STRONGEST_BASIC>
10.000381225005542

> <JCHEM_POLAR_SURFACE_AREA>
217.93

> <JCHEM_REFRACTIVITY>
250.74200000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[2-aminoethoxy(hydroxy)phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0261124 (PE(18:0/LTE4))

HMDB0261124
     RDKit          3D
PE(18:0/LTE4)
144143  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0261124 (PE(18:0/LTE4))

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  N   UNK     0      30.504 -33.489   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      31.668 -34.497   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.123 -33.993   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      34.287 -35.001   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      33.996 -36.513   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      35.508 -36.804   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      32.484 -36.222   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      33.705 -38.026   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      32.250 -38.530   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.959 -40.042   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.504 -40.546   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      29.340 -39.538   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      27.884 -40.042   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      27.593 -41.554   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      26.720 -39.034   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.265 -39.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.101 -38.530   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.646 -39.034   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.482 -38.026   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.026 -38.530   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.862 -37.522   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.407 -38.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.243 -37.018   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.788 -37.522   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.624 -36.513   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.169 -37.018   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.004 -36.009   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.549 -36.513   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.385 -35.505   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.930 -36.009   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.766 -35.001   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      33.123 -41.050   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      34.578 -40.546   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      34.869 -39.034   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      35.742 -41.554   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      35.451 -43.067   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      37.197 -41.050   0.000  0.00  0.00           C+0
HETATM   38  S   UNK     0      38.362 -42.058   0.000  0.00  0.00           S+0
HETATM   39  C   UNK     0      39.817 -41.554   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.981 -42.562   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.436 -42.058   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.600 -43.067   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.055 -42.562   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      46.219 -43.571   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.675 -43.067   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      47.966 -41.554   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      49.421 -41.050   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      49.712 -39.538   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      48.548 -38.530   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      48.839 -37.018   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      47.675 -36.009   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      47.966 -34.497   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      46.801 -33.489   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      40.108 -40.042   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      38.944 -39.034   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      41.563 -39.538   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      41.854 -38.026   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      43.309 -37.522   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      43.600 -36.009   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      42.436 -35.001   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      45.055 -35.505   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   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                                                            
CONECT   32   10   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   54                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   39   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END
Download

3D PDB for HMDB0261124 (PE(18:0/LTE4))

COMPND    HMDB0261124
HETATM    1  C1  UNL     1      -2.135  -0.029  -7.953  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.903  -0.866  -8.276  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.285  -1.491  -7.041  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.348  -2.387  -6.392  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.758  -3.047  -5.139  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.402  -3.900  -5.503  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.525  -5.179  -5.294  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.530  -5.992  -4.630  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.014  -6.615  -3.402  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.487  -6.376  -2.238  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.610  -5.493  -2.034  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.064  -5.279  -0.781  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.200  -4.396  -0.526  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.600  -4.201   0.746  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.712  -3.352   1.169  1.00  0.00           C  
HETATM   16  S1  UNL     1      -4.361  -2.125   2.416  1.00  0.00           S  
HETATM   17  C16 UNL     1      -3.854  -2.767   3.984  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.459  -3.354   4.038  1.00  0.00           C  
HETATM   19  N1  UNL     1      -2.187  -3.778   5.386  1.00  0.00           N  
HETATM   20  C18 UNL     1      -1.457  -2.389   3.583  1.00  0.00           C  
HETATM   21  O1  UNL     1      -1.652  -1.720   2.511  1.00  0.00           O  
HETATM   22  O2  UNL     1      -0.274  -2.132   4.242  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.615  -1.123   3.667  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.917  -1.793   3.324  1.00  0.00           C  
HETATM   25  O3  UNL     1       2.808  -0.997   2.667  1.00  0.00           O  
HETATM   26  C21 UNL     1       3.539   0.082   2.939  1.00  0.00           C  
HETATM   27  O4  UNL     1       3.508   0.584   4.086  1.00  0.00           O  
HETATM   28  C22 UNL     1       4.398   0.707   1.860  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.116   2.207   1.892  1.00  0.00           C  
HETATM   30  C24 UNL     1       4.870   2.991   0.879  1.00  0.00           C  
HETATM   31  C25 UNL     1       4.596   2.532  -0.538  1.00  0.00           C  
HETATM   32  C26 UNL     1       5.328   3.378  -1.534  1.00  0.00           C  
HETATM   33  C27 UNL     1       5.123   2.945  -2.949  1.00  0.00           C  
HETATM   34  C28 UNL     1       3.730   2.943  -3.455  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.023   4.254  -3.443  1.00  0.00           C  
HETATM   36  C30 UNL     1       1.631   4.088  -4.024  1.00  0.00           C  
HETATM   37  C31 UNL     1       0.765   3.135  -3.285  1.00  0.00           C  
HETATM   38  C32 UNL     1       0.516   3.546  -1.827  1.00  0.00           C  
HETATM   39  C33 UNL     1      -0.177   4.845  -1.754  1.00  0.00           C  
HETATM   40  C34 UNL     1      -0.403   5.472  -0.450  1.00  0.00           C  
HETATM   41  C35 UNL     1      -1.163   4.861   0.637  1.00  0.00           C  
HETATM   42  C36 UNL     1      -0.646   3.628   1.270  1.00  0.00           C  
HETATM   43  C37 UNL     1      -1.556   3.166   2.414  1.00  0.00           C  
HETATM   44  C38 UNL     1      -2.946   2.869   1.957  1.00  0.00           C  
HETATM   45  C39 UNL     1       0.738  -0.115   4.763  1.00  0.00           C  
HETATM   46  O5  UNL     1       1.351  -0.669   5.856  1.00  0.00           O  
HETATM   47  P1  UNL     1       1.528   0.376   7.147  1.00  0.00           P  
HETATM   48  O6  UNL     1       0.583   1.535   7.082  1.00  0.00           O  
HETATM   49  O7  UNL     1       3.118   0.978   7.151  1.00  0.00           O  
HETATM   50  O8  UNL     1       1.239  -0.471   8.590  1.00  0.00           O  
HETATM   51  C40 UNL     1       1.641  -1.815   8.393  1.00  0.00           C  
HETATM   52  C41 UNL     1       1.390  -2.613   9.666  1.00  0.00           C  
HETATM   53  N2  UNL     1       1.800  -3.973   9.454  1.00  0.00           N  
HETATM   54  C42 UNL     1      -5.277  -2.588  -0.071  1.00  0.00           C  
HETATM   55  O9  UNL     1      -6.380  -1.878   0.507  1.00  0.00           O  
HETATM   56  C43 UNL     1      -4.324  -1.497  -0.453  1.00  0.00           C  
HETATM   57  C44 UNL     1      -4.688  -0.667  -1.637  1.00  0.00           C  
HETATM   58  C45 UNL     1      -4.783  -1.354  -2.957  1.00  0.00           C  
HETATM   59  C46 UNL     1      -5.798  -2.407  -3.063  1.00  0.00           C  
HETATM   60  O10 UNL     1      -5.487  -3.577  -3.405  1.00  0.00           O  
HETATM   61  O11 UNL     1      -7.130  -2.145  -2.789  1.00  0.00           O  
HETATM   62  H1  UNL     1      -3.044  -0.651  -8.120  1.00  0.00           H  
HETATM   63  H2  UNL     1      -2.147   0.264  -6.878  1.00  0.00           H  
HETATM   64  H3  UNL     1      -2.194   0.877  -8.562  1.00  0.00           H  
HETATM   65  H4  UNL     1      -0.148  -0.237  -8.792  1.00  0.00           H  
HETATM   66  H5  UNL     1      -1.176  -1.681  -8.973  1.00  0.00           H  
HETATM   67  H6  UNL     1      -0.033  -0.688  -6.300  1.00  0.00           H  
HETATM   68  H7  UNL     1       0.594  -2.056  -7.349  1.00  0.00           H  
HETATM   69  H8  UNL     1      -1.571  -3.166  -7.137  1.00  0.00           H  
HETATM   70  H9  UNL     1      -2.204  -1.729  -6.161  1.00  0.00           H  
HETATM   71  H10 UNL     1      -1.504  -3.500  -4.515  1.00  0.00           H  
HETATM   72  H11 UNL     1      -0.332  -2.189  -4.559  1.00  0.00           H  
HETATM   73  H12 UNL     1       1.282  -3.428  -6.011  1.00  0.00           H  
HETATM   74  H13 UNL     1       1.440  -5.693  -5.618  1.00  0.00           H  
HETATM   75  H14 UNL     1      -0.755  -6.878  -5.316  1.00  0.00           H  
HETATM   76  H15 UNL     1      -1.433  -5.437  -4.551  1.00  0.00           H  
HETATM   77  H16 UNL     1       0.879  -7.301  -3.551  1.00  0.00           H  
HETATM   78  H17 UNL     1      -0.049  -6.864  -1.344  1.00  0.00           H  
HETATM   79  H18 UNL     1      -2.159  -4.962  -2.776  1.00  0.00           H  
HETATM   80  H19 UNL     1      -1.554  -5.788   0.031  1.00  0.00           H  
HETATM   81  H20 UNL     1      -3.731  -3.930  -1.316  1.00  0.00           H  
HETATM   82  H21 UNL     1      -3.011  -4.773   1.455  1.00  0.00           H  
HETATM   83  H22 UNL     1      -5.551  -3.989   1.508  1.00  0.00           H  
HETATM   84  H23 UNL     1      -4.524  -3.574   4.383  1.00  0.00           H  
HETATM   85  H24 UNL     1      -3.845  -1.922   4.731  1.00  0.00           H  
HETATM   86  H25 UNL     1      -2.354  -4.271   3.417  1.00  0.00           H  
HETATM   87  H26 UNL     1      -1.228  -3.618   5.713  1.00  0.00           H  
HETATM   88  H27 UNL     1      -2.521  -4.755   5.501  1.00  0.00           H  
HETATM   89  H28 UNL     1       0.163  -0.670   2.781  1.00  0.00           H  
HETATM   90  H29 UNL     1       1.710  -2.723   2.718  1.00  0.00           H  
HETATM   91  H30 UNL     1       2.379  -2.201   4.273  1.00  0.00           H  
HETATM   92  H31 UNL     1       5.438   0.496   2.127  1.00  0.00           H  
HETATM   93  H32 UNL     1       4.159   0.253   0.901  1.00  0.00           H  
HETATM   94  H33 UNL     1       3.023   2.399   1.785  1.00  0.00           H  
HETATM   95  H34 UNL     1       4.371   2.588   2.903  1.00  0.00           H  
HETATM   96  H35 UNL     1       4.478   4.052   0.917  1.00  0.00           H  
HETATM   97  H36 UNL     1       5.937   3.003   1.110  1.00  0.00           H  
HETATM   98  H37 UNL     1       3.535   2.483  -0.786  1.00  0.00           H  
HETATM   99  H38 UNL     1       4.981   1.473  -0.576  1.00  0.00           H  
HETATM  100  H39 UNL     1       6.425   3.301  -1.325  1.00  0.00           H  
HETATM  101  H40 UNL     1       5.016   4.453  -1.413  1.00  0.00           H  
HETATM  102  H41 UNL     1       5.498   1.877  -3.026  1.00  0.00           H  
HETATM  103  H42 UNL     1       5.790   3.581  -3.582  1.00  0.00           H  
HETATM  104  H43 UNL     1       3.146   2.202  -2.866  1.00  0.00           H  
HETATM  105  H44 UNL     1       3.765   2.589  -4.523  1.00  0.00           H  
HETATM  106  H45 UNL     1       3.561   4.982  -4.087  1.00  0.00           H  
HETATM  107  H46 UNL     1       2.969   4.718  -2.446  1.00  0.00           H  
HETATM  108  H47 UNL     1       1.821   3.611  -5.039  1.00  0.00           H  
HETATM  109  H48 UNL     1       1.160   5.077  -4.190  1.00  0.00           H  
HETATM  110  H49 UNL     1      -0.221   3.101  -3.812  1.00  0.00           H  
HETATM  111  H50 UNL     1       1.164   2.125  -3.294  1.00  0.00           H  
HETATM  112  H51 UNL     1       1.453   3.481  -1.277  1.00  0.00           H  
HETATM  113  H52 UNL     1      -0.224   2.750  -1.502  1.00  0.00           H  
HETATM  114  H53 UNL     1       0.436   5.562  -2.409  1.00  0.00           H  
HETATM  115  H54 UNL     1      -1.176   4.754  -2.291  1.00  0.00           H  
HETATM  116  H55 UNL     1      -0.784   6.552  -0.644  1.00  0.00           H  
HETATM  117  H56 UNL     1       0.627   5.746   0.009  1.00  0.00           H  
HETATM  118  H57 UNL     1      -1.205   5.645   1.474  1.00  0.00           H  
HETATM  119  H58 UNL     1      -2.275   4.765   0.395  1.00  0.00           H  
HETATM  120  H59 UNL     1       0.349   3.766   1.749  1.00  0.00           H  
HETATM  121  H60 UNL     1      -0.567   2.775   0.601  1.00  0.00           H  
HETATM  122  H61 UNL     1      -1.108   2.187   2.749  1.00  0.00           H  
HETATM  123  H62 UNL     1      -1.507   3.852   3.258  1.00  0.00           H  
HETATM  124  H63 UNL     1      -3.534   3.729   1.642  1.00  0.00           H  
HETATM  125  H64 UNL     1      -2.908   2.076   1.188  1.00  0.00           H  
HETATM  126  H65 UNL     1      -3.489   2.426   2.832  1.00  0.00           H  
HETATM  127  H66 UNL     1      -0.354   0.072   5.113  1.00  0.00           H  
HETATM  128  H67 UNL     1       1.042   0.880   4.442  1.00  0.00           H  
HETATM  129  H68 UNL     1       3.191   1.785   7.723  1.00  0.00           H  
HETATM  130  H69 UNL     1       2.722  -1.822   8.199  1.00  0.00           H  
HETATM  131  H70 UNL     1       1.052  -2.276   7.574  1.00  0.00           H  
HETATM  132  H71 UNL     1       2.018  -2.196  10.486  1.00  0.00           H  
HETATM  133  H72 UNL     1       0.306  -2.532   9.902  1.00  0.00           H  
HETATM  134  H73 UNL     1       1.188  -4.412   8.728  1.00  0.00           H  
HETATM  135  H74 UNL     1       2.794  -3.965   9.142  1.00  0.00           H  
HETATM  136  H75 UNL     1      -5.646  -3.253  -0.795  1.00  0.00           H  
HETATM  137  H76 UNL     1      -5.980  -1.272   1.178  1.00  0.00           H  
HETATM  138  H77 UNL     1      -3.296  -1.889  -0.548  1.00  0.00           H  
HETATM  139  H78 UNL     1      -4.313  -0.758   0.419  1.00  0.00           H  
HETATM  140  H79 UNL     1      -4.024   0.252  -1.708  1.00  0.00           H  
HETATM  141  H80 UNL     1      -5.710  -0.186  -1.480  1.00  0.00           H  
HETATM  142  H81 UNL     1      -3.781  -1.713  -3.316  1.00  0.00           H  
HETATM  143  H82 UNL     1      -5.059  -0.558  -3.716  1.00  0.00           H  
HETATM  144  H83 UNL     1      -7.403  -1.219  -2.489  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7    7   73
CONECT    7    8   74
CONECT    8    9   75   76
CONECT    9   10   10   77
CONECT   10   11   78
CONECT   11   12   12   79
CONECT   12   13   80
CONECT   13   14   14   81
CONECT   14   15   82
CONECT   15   16   54   83
CONECT   16   17
CONECT   17   18   84   85
CONECT   18   19   20   86
CONECT   19   87   88
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   45   89
CONECT   24   25   90   91
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35  104  105
CONECT   35   36  106  107
CONECT   36   37  108  109
CONECT   37   38  110  111
CONECT   38   39  112  113
CONECT   39   40  114  115
CONECT   40   41  116  117
CONECT   41   42  118  119
CONECT   42   43  120  121
CONECT   43   44  122  123
CONECT   44  124  125  126
CONECT   45   46  127  128
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  129
CONECT   50   51
CONECT   51   52  130  131
CONECT   52   53  132  133
CONECT   53  134  135
CONECT   54   55   56  136
CONECT   55  137
CONECT   56   57  138  139
CONECT   57   58  140  141
CONECT   58   59  142  143
CONECT   59   60   60   61
CONECT   61  144
END
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SMILES for HMDB0261124 (PE(18:0/LTE4))

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0261124 (PE(18:0/LTE4))

InChI=1S/C46H83N2O11PS/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-45(52)56-37-40(38-58-60(54,55)57-36-35-47)59-46(53)41(48)39-61-43(42(49)31-30-33-44(50)51)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,20,22,24,26,28,32,40-43,49H,3-11,13,15-19,21,23,25,27,29-31,33-39,47-48H2,1-2H3,(H,50,51)(H,54,55)/b14-12-,22-20-,26-24+,32-28+/t40-,41+,42+,43-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidGenerator
Chemical FormulaC46H83N2O11PS
Average Molecular Weight903.21
Monoisotopic Molecular Weight902.545519673
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Traditional Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[2-aminoethoxy(hydroxy)phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C46H83N2O11PS/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-45(52)56-37-40(38-58-60(54,55)57-36-35-47)59-46(53)41(48)39-61-43(42(49)31-30-33-44(50)51)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,20,22,24,26,28,32,40-43,49H,3-11,13,15-19,21,23,25,27,29-31,33-39,47-48H2,1-2H3,(H,50,51)(H,54,55)/b14-12-,22-20-,26-24+,32-28+/t40-,41+,42+,43-/m1/s1
InChI KeyFIBDUKXFDQZQKQ-CQWPWFAMSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effect
Health effect
Disposition
Biological location
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
logP4.13ALOGPS
logP6.46ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area217.93 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity250.74 m³·mol⁻¹ChemAxon
Polarizability105.12 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]+309.77932859911
AllCCS[M+H-H2O]+309.98332859911
AllCCS[M+Na]+309.48632859911
AllCCS[M+NH4]+309.55732859911
AllCCS[M-H]-290.55732859911
AllCCS[M+Na-2H]-297.37432859911
AllCCS[M+HCOO]-304.83332859911
DeepCCS[M+H]+295.59830932474
DeepCCS[M-H]-293.77330932474
DeepCCS[M-2H]-327.51330932474
DeepCCS[M+Na]+301.28930932474

Predicted Kovats Retention Indices

Not Available
Spectra
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 ]

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