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Showing metabocard for PGP(LTE4/16:0) (HMDB0272327)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-12 21:22:14 UTC
Update Date2022-11-30 19:58:51 UTC
HMDB IDHMDB0272327
Secondary Accession NumbersNone
Metabolite Identification
Common NamePGP(LTE4/16:0)
DescriptionPGP(LTE4/16:0) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphoglycerophosphates belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, phosphoglycerophosphates can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PGP(LTE4/16:0), in particular, consists of one chain of one Leukotriene E4 at the C-1 position and one chain of hexadecanoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PGP backbone, mainely through the action of LOX (PMID: 33329396 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0272327 (PGP(LTE4/16:0))


  Mrv1652309122123222D          

 65 64  0  0  1  0            999 V2000
   26.6131    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    7.1151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3276    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    5.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    5.4651    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.2006    6.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0256    4.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    5.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.3592    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0092    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0408    9.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8974   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1816   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1816   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1829    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0  0
  5  8  2  0  0  0  0
  2  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
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 16 48  1  1  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
Download

3D MOL for HMDB0272327 (PGP(LTE4/16:0))

HMDB0272327
     RDKit          3D
PGP(LTE4/16:0)
146145  0  0  0  0  0  0  0  0999 V2000
    8.4712    4.6991    3.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    4.8703    3.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    5.9142    3.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077    6.0874    3.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    4.8112    3.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483    5.0696    3.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    4.4220    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    3.3710    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    2.1336    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    1.4984    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    1.9042   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    1.2146   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    1.6060   -3.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465    0.8329   -3.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.1528   -5.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3916   -0.2622   -6.3181 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -1.6290   -6.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209   -2.3993   -5.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9834   -3.4453   -5.6805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -3.1805   -4.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -4.1887   -5.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -2.9617   -3.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561   -3.7900   -3.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -3.3851   -1.6465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1047   -3.7327   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -5.0782   -0.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -5.4958    0.1523 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1817   -6.7957    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -5.7959   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744   -4.2770    1.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -4.0504    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -2.9416    2.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8063   -1.7769    1.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -3.3227    3.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -2.3423    4.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -2.8067    6.1468 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7162   -2.1159    7.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -2.3434    6.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -4.4947    6.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -4.1583   -1.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   -3.8632   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915   -2.6548   -0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752   -4.9718   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105   -5.3667    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2531   -4.3773    2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2935   -5.0634    3.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769   -5.2528    4.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -4.0881    4.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -2.8338    4.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579   -2.7112    2.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -1.1532    2.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -0.7755    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    0.6008    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    1.7931    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    2.4659    2.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519    1.8574    4.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653    2.9406    4.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    2.3149   -5.5879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7844    2.6180   -6.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    1.9664   -5.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    3.1078   -5.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    4.3549   -4.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    4.2242   -3.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    3.1564   -2.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    5.2457   -2.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5346    4.1282    4.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052    4.1299    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    5.6539    3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0697    5.2047    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5524    3.8768    3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803    6.8882    3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    5.5754    4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    6.3971    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    6.9434    3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269    3.9364    3.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542    4.6862    4.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    5.8755    3.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6616    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    3.6775    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    3.0996    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    1.7959    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.5774    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    2.7737   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    0.3303   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    2.4634   -3.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -0.0446   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    1.4674   -5.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -1.2421   -6.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -2.3668   -7.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0272327 (PGP(LTE4/16:0))


  Mrv1652309122123222D          

 65 64  0  0  1  0            999 V2000
   26.6131    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    7.1151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3276    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    5.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    5.4651    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.2006    6.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0256    4.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1829    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3250    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0272327

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H81NO16P2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-44(51)62-39(36-61-64(56,57)60-34-38(47)33-59-63(53,54)55)35-58-45(52)40(46)37-65-42(41(48)29-28-31-43(49)50)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,22,24,26,30,38-42,47-48H,3-11,13,15-17,19,21,23,25,27-29,31-37,46H2,1-2H3,(H,49,50)(H,56,57)(H2,53,54,55)/b14-12-,20-18-,24-22+,30-26+/t38-,39+,40-,41-,42+/m0/s1

> <INCHI_KEY>
OGNPLFZKFWGSCS-XQOICVISSA-N

> <FORMULA>
C45H81NO16P2S

> <MOLECULAR_WEIGHT>
986.14

> <EXACT_MASS>
985.475130702

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
107.68449331116665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
7.588330704171966

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0375479540181995

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3541853525107967

> <JCHEM_PKA_STRONGEST_BASIC>
7.148868402114486

> <JCHEM_POLAR_SURFACE_AREA>
278.9

> <JCHEM_REFRACTIVITY>
256.7179000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0272327 (PGP(LTE4/16:0))

HMDB0272327
     RDKit          3D
PGP(LTE4/16:0)
146145  0  0  0  0  0  0  0  0999 V2000
    8.4712    4.6991    3.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    4.8703    3.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    5.9142    3.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077    6.0874    3.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    4.8112    3.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483    5.0696    3.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    4.4220    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    3.3710    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    2.1336    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    1.4984    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    1.9042   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    1.2146   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    1.6060   -3.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465    0.8329   -3.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.1528   -5.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3916   -0.2622   -6.3181 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -1.6290   -6.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209   -2.3993   -5.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9834   -3.4453   -5.6805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -3.1805   -4.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -4.1887   -5.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -2.9617   -3.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561   -3.7900   -3.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -3.3851   -1.6465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1047   -3.7327   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -5.0782   -0.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -5.4958    0.1523 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1817   -6.7957    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -5.7959   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744   -4.2770    1.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -4.0504    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -2.9416    2.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8063   -1.7769    1.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -3.3227    3.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -2.3423    4.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -2.8067    6.1468 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7162   -2.1159    7.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -2.3434    6.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -4.4947    6.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -4.1583   -1.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   -3.8632   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915   -2.6548   -0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752   -4.9718   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105   -5.3667    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2531   -4.3773    2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2935   -5.0634    3.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769   -5.2528    4.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -4.0881    4.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -2.8338    4.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579   -2.7112    2.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -1.1532    2.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -0.7755    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    0.6008    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    1.7931    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    2.4659    2.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519    1.8574    4.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653    2.9406    4.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    2.3149   -5.5879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7844    2.6180   -6.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    1.9664   -5.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    3.1078   -5.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    4.3549   -4.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    4.2242   -3.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    3.1564   -2.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    5.2457   -2.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5346    4.1282    4.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052    4.1299    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    5.6539    3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0697    5.2047    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5524    3.8768    3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803    6.8882    3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    5.5754    4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    6.3971    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    6.9434    3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269    3.9364    3.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542    4.6862    4.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    5.8755    3.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6616    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    3.6775    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    3.0996    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    1.7959    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.5774    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    2.7737   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    0.3303   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    2.4634   -3.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -0.0446   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    1.4674   -5.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -1.2421   -6.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0272327 (PGP(LTE4/16:0))

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  O   UNK     0      49.678  14.822   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      49.678  13.282   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      51.012  12.512   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      51.012  10.972   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      49.678  10.202   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      48.908  11.535   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      50.448   8.868   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      48.344   9.432   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      48.344  12.512   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      47.010  13.282   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      47.010  14.822   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      45.470  14.822   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      48.550  14.822   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      47.010  16.362   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      48.344  17.132   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.344  18.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      47.010  19.442   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      45.677  18.672   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      44.343  20.982   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      43.009  17.132   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      40.342  18.672   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.008  20.982   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.675  21.752   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.675  23.292   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.341  24.062   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.341  25.602   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.007  26.372   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.674  25.602   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.340  26.372   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.006  25.602   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.006  24.062   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.673  23.292   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.673  21.752   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.339  20.982   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.339  19.442   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      37.675  17.132   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      32.340  17.132   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      31.006  19.442   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      49.678  19.442   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      51.012  17.132   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      55.013  19.442   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      71.017  19.442   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   48                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
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   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   25   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   16   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  128    0
END
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3D PDB for HMDB0272327 (PGP(LTE4/16:0))

COMPND    HMDB0272327
HETATM    1  C1  UNL     1       8.471   4.699   3.469  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.022   4.870   3.023  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.322   5.914   3.824  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.908   6.087   3.375  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.116   4.811   3.549  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.748   5.070   3.124  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.178   4.422   2.161  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.829   3.371   1.395  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.053   2.134   1.600  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.476   1.498   0.650  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.509   1.904  -0.723  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.890   1.215  -1.683  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.907   1.606  -3.081  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.246   0.833  -3.958  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.208   1.153  -5.387  1.00  0.00           C  
HETATM   16  S1  UNL     1      -0.392  -0.262  -6.318  1.00  0.00           S  
HETATM   17  C16 UNL     1       0.714  -1.629  -6.430  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.021  -2.399  -5.172  1.00  0.00           C  
HETATM   19  N1  UNL     1       1.983  -3.445  -5.680  1.00  0.00           N  
HETATM   20  C18 UNL     1      -0.097  -3.181  -4.644  1.00  0.00           C  
HETATM   21  O1  UNL     1      -0.484  -4.189  -5.333  1.00  0.00           O  
HETATM   22  O2  UNL     1      -0.782  -2.962  -3.481  1.00  0.00           O  
HETATM   23  C19 UNL     1      -1.856  -3.790  -3.061  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.310  -3.385  -1.647  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.105  -3.733  -0.707  1.00  0.00           C  
HETATM   26  O3  UNL     1      -0.823  -5.078  -0.834  1.00  0.00           O  
HETATM   27  P1  UNL     1       0.468  -5.496   0.152  1.00  0.00           P  
HETATM   28  O4  UNL     1       0.182  -6.796   0.905  1.00  0.00           O  
HETATM   29  O5  UNL     1       1.816  -5.796  -0.860  1.00  0.00           O  
HETATM   30  O6  UNL     1       0.874  -4.277   1.215  1.00  0.00           O  
HETATM   31  C22 UNL     1       2.249  -4.050   1.276  1.00  0.00           C  
HETATM   32  C23 UNL     1       2.462  -2.942   2.274  1.00  0.00           C  
HETATM   33  O7  UNL     1       1.806  -1.777   1.899  1.00  0.00           O  
HETATM   34  C24 UNL     1       2.034  -3.323   3.657  1.00  0.00           C  
HETATM   35  O8  UNL     1       2.322  -2.342   4.594  1.00  0.00           O  
HETATM   36  P2  UNL     1       1.827  -2.807   6.147  1.00  0.00           P  
HETATM   37  O9  UNL     1       2.716  -2.116   7.138  1.00  0.00           O  
HETATM   38  O10 UNL     1       0.223  -2.343   6.372  1.00  0.00           O  
HETATM   39  O11 UNL     1       1.915  -4.495   6.323  1.00  0.00           O  
HETATM   40  O12 UNL     1      -3.343  -4.158  -1.201  1.00  0.00           O  
HETATM   41  C25 UNL     1      -4.552  -3.863  -0.602  1.00  0.00           C  
HETATM   42  O13 UNL     1      -4.791  -2.655  -0.392  1.00  0.00           O  
HETATM   43  C26 UNL     1      -5.475  -4.972  -0.254  1.00  0.00           C  
HETATM   44  C27 UNL     1      -5.611  -5.367   1.147  1.00  0.00           C  
HETATM   45  C28 UNL     1      -6.253  -4.377   2.113  1.00  0.00           C  
HETATM   46  C29 UNL     1      -6.293  -5.063   3.456  1.00  0.00           C  
HETATM   47  C30 UNL     1      -4.977  -5.253   4.094  1.00  0.00           C  
HETATM   48  C31 UNL     1      -4.330  -4.088   4.725  1.00  0.00           C  
HETATM   49  C32 UNL     1      -4.051  -2.834   4.075  1.00  0.00           C  
HETATM   50  C33 UNL     1      -3.158  -2.711   2.898  1.00  0.00           C  
HETATM   51  C34 UNL     1      -3.197  -1.153   2.610  1.00  0.00           C  
HETATM   52  C35 UNL     1      -2.367  -0.776   1.484  1.00  0.00           C  
HETATM   53  C36 UNL     1      -2.365   0.601   0.987  1.00  0.00           C  
HETATM   54  C37 UNL     1      -2.045   1.793   1.729  1.00  0.00           C  
HETATM   55  C38 UNL     1      -2.825   2.466   2.752  1.00  0.00           C  
HETATM   56  C39 UNL     1      -3.252   1.857   4.008  1.00  0.00           C  
HETATM   57  C40 UNL     1      -3.965   2.941   4.853  1.00  0.00           C  
HETATM   58  C41 UNL     1      -0.763   2.315  -5.588  1.00  0.00           C  
HETATM   59  O14 UNL     1      -0.784   2.618  -6.952  1.00  0.00           O  
HETATM   60  C42 UNL     1      -2.154   1.966  -5.132  1.00  0.00           C  
HETATM   61  C43 UNL     1      -3.102   3.108  -5.336  1.00  0.00           C  
HETATM   62  C44 UNL     1      -2.718   4.355  -4.599  1.00  0.00           C  
HETATM   63  C45 UNL     1      -2.660   4.224  -3.138  1.00  0.00           C  
HETATM   64  O15 UNL     1      -3.030   3.156  -2.578  1.00  0.00           O  
HETATM   65  O16 UNL     1      -2.202   5.246  -2.306  1.00  0.00           O  
HETATM   66  H1  UNL     1       8.535   4.128   4.412  1.00  0.00           H  
HETATM   67  H2  UNL     1       9.005   4.130   2.685  1.00  0.00           H  
HETATM   68  H3  UNL     1       8.978   5.654   3.639  1.00  0.00           H  
HETATM   69  H4  UNL     1       7.070   5.205   1.958  1.00  0.00           H  
HETATM   70  H5  UNL     1       6.552   3.877   3.005  1.00  0.00           H  
HETATM   71  H6  UNL     1       6.880   6.888   3.787  1.00  0.00           H  
HETATM   72  H7  UNL     1       6.255   5.575   4.907  1.00  0.00           H  
HETATM   73  H8  UNL     1       4.899   6.397   2.287  1.00  0.00           H  
HETATM   74  H9  UNL     1       4.430   6.943   3.899  1.00  0.00           H  
HETATM   75  H10 UNL     1       4.627   3.936   3.208  1.00  0.00           H  
HETATM   76  H11 UNL     1       4.054   4.686   4.692  1.00  0.00           H  
HETATM   77  H12 UNL     1       2.222   5.876   3.695  1.00  0.00           H  
HETATM   78  H13 UNL     1       1.133   4.662   1.883  1.00  0.00           H  
HETATM   79  H14 UNL     1       2.914   3.678   0.316  1.00  0.00           H  
HETATM   80  H15 UNL     1       3.864   3.100   1.691  1.00  0.00           H  
HETATM   81  H16 UNL     1       2.009   1.796   2.654  1.00  0.00           H  
HETATM   82  H17 UNL     1       0.907   0.577   0.901  1.00  0.00           H  
HETATM   83  H18 UNL     1       2.026   2.774  -1.050  1.00  0.00           H  
HETATM   84  H19 UNL     1       0.363   0.330  -1.355  1.00  0.00           H  
HETATM   85  H20 UNL     1       1.407   2.463  -3.465  1.00  0.00           H  
HETATM   86  H21 UNL     1      -0.269  -0.045  -3.599  1.00  0.00           H  
HETATM   87  H22 UNL     1       1.221   1.467  -5.742  1.00  0.00           H  
HETATM   88  H23 UNL     1       1.718  -1.242  -6.782  1.00  0.00           H  
HETATM   89  H24 UNL     1       0.427  -2.367  -7.222  1.00  0.00           H  
HETATM   90  H25 UNL     1       1.584  -1.828  -4.448  1.00  0.00           H  
HETATM   91  H26 UNL     1       2.012  -4.150  -4.926  1.00  0.00           H  
HETATM   92  H27 UNL     1       2.910  -3.002  -5.764  1.00  0.00           H  
HETATM   93  H28 UNL     1      -2.666  -3.686  -3.780  1.00  0.00           H  
HETATM   94  H29 UNL     1      -1.578  -4.861  -2.989  1.00  0.00           H  
HETATM   95  H30 UNL     1      -2.379  -2.301  -1.594  1.00  0.00           H  
HETATM   96  H31 UNL     1      -1.391  -3.553   0.340  1.00  0.00           H  
HETATM   97  H32 UNL     1      -0.231  -3.149  -0.985  1.00  0.00           H  
HETATM   98  H33 UNL     1       1.509  -5.945  -1.801  1.00  0.00           H  
HETATM   99  H34 UNL     1       2.636  -3.804   0.284  1.00  0.00           H  
HETATM  100  H35 UNL     1       2.702  -4.983   1.687  1.00  0.00           H  
HETATM  101  H36 UNL     1       3.557  -2.715   2.295  1.00  0.00           H  
HETATM  102  H37 UNL     1       1.500  -1.232   2.651  1.00  0.00           H  
HETATM  103  H38 UNL     1       2.578  -4.245   3.984  1.00  0.00           H  
HETATM  104  H39 UNL     1       0.926  -3.484   3.679  1.00  0.00           H  
HETATM  105  H40 UNL     1      -0.046  -2.476   7.296  1.00  0.00           H  
HETATM  106  H41 UNL     1       2.757  -4.687   6.809  1.00  0.00           H  
HETATM  107  H42 UNL     1      -6.530  -4.689  -0.612  1.00  0.00           H  
HETATM  108  H43 UNL     1      -5.230  -5.825  -0.934  1.00  0.00           H  
HETATM  109  H44 UNL     1      -4.671  -5.806   1.578  1.00  0.00           H  
HETATM  110  H45 UNL     1      -6.321  -6.260   1.177  1.00  0.00           H  
HETATM  111  H46 UNL     1      -7.337  -4.222   1.807  1.00  0.00           H  
HETATM  112  H47 UNL     1      -5.801  -3.405   2.068  1.00  0.00           H  
HETATM  113  H48 UNL     1      -6.788  -6.065   3.247  1.00  0.00           H  
HETATM  114  H49 UNL     1      -7.035  -4.563   4.128  1.00  0.00           H  
HETATM  115  H50 UNL     1      -4.214  -5.762   3.461  1.00  0.00           H  
HETATM  116  H51 UNL     1      -5.146  -6.009   4.940  1.00  0.00           H  
HETATM  117  H52 UNL     1      -3.313  -4.497   5.110  1.00  0.00           H  
HETATM  118  H53 UNL     1      -4.828  -3.851   5.737  1.00  0.00           H  
HETATM  119  H54 UNL     1      -3.536  -2.164   4.878  1.00  0.00           H  
HETATM  120  H55 UNL     1      -4.961  -2.193   3.864  1.00  0.00           H  
HETATM  121  H56 UNL     1      -3.427  -3.251   1.998  1.00  0.00           H  
HETATM  122  H57 UNL     1      -2.118  -2.916   3.175  1.00  0.00           H  
HETATM  123  H58 UNL     1      -2.793  -0.754   3.603  1.00  0.00           H  
HETATM  124  H59 UNL     1      -4.255  -0.913   2.559  1.00  0.00           H  
HETATM  125  H60 UNL     1      -1.272  -1.016   1.799  1.00  0.00           H  
HETATM  126  H61 UNL     1      -2.511  -1.489   0.591  1.00  0.00           H  
HETATM  127  H62 UNL     1      -3.438   0.757   0.537  1.00  0.00           H  
HETATM  128  H63 UNL     1      -1.792   0.623  -0.031  1.00  0.00           H  
HETATM  129  H64 UNL     1      -0.947   1.689   2.169  1.00  0.00           H  
HETATM  130  H65 UNL     1      -1.775   2.628   0.950  1.00  0.00           H  
HETATM  131  H66 UNL     1      -2.305   3.466   3.054  1.00  0.00           H  
HETATM  132  H67 UNL     1      -3.749   2.931   2.221  1.00  0.00           H  
HETATM  133  H68 UNL     1      -4.089   1.108   3.885  1.00  0.00           H  
HETATM  134  H69 UNL     1      -2.446   1.408   4.578  1.00  0.00           H  
HETATM  135  H70 UNL     1      -4.918   3.140   4.364  1.00  0.00           H  
HETATM  136  H71 UNL     1      -4.157   2.463   5.833  1.00  0.00           H  
HETATM  137  H72 UNL     1      -3.347   3.833   4.967  1.00  0.00           H  
HETATM  138  H73 UNL     1      -0.410   3.207  -5.046  1.00  0.00           H  
HETATM  139  H74 UNL     1      -0.858   3.587  -7.123  1.00  0.00           H  
HETATM  140  H75 UNL     1      -2.152   1.684  -4.064  1.00  0.00           H  
HETATM  141  H76 UNL     1      -2.545   1.112  -5.762  1.00  0.00           H  
HETATM  142  H77 UNL     1      -3.261   3.337  -6.416  1.00  0.00           H  
HETATM  143  H78 UNL     1      -4.135   2.836  -4.964  1.00  0.00           H  
HETATM  144  H79 UNL     1      -1.724   4.699  -4.988  1.00  0.00           H  
HETATM  145  H80 UNL     1      -3.481   5.174  -4.812  1.00  0.00           H  
HETATM  146  H81 UNL     1      -2.772   5.642  -1.588  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4   71   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7    7   77
CONECT    7    8   78
CONECT    8    9   79   80
CONECT    9   10   10   81
CONECT   10   11   82
CONECT   11   12   12   83
CONECT   12   13   84
CONECT   13   14   14   85
CONECT   14   15   86
CONECT   15   16   58   87
CONECT   16   17
CONECT   17   18   88   89
CONECT   18   19   20   90
CONECT   19   91   92
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   93   94
CONECT   24   25   40   95
CONECT   25   26   96   97
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   98
CONECT   30   31
CONECT   31   32   99  100
CONECT   32   33   34  101
CONECT   33  102
CONECT   34   35  103  104
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  105
CONECT   39  106
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44  107  108
CONECT   44   45  109  110
CONECT   45   46  111  112
CONECT   46   47  113  114
CONECT   47   48  115  116
CONECT   48   49  117  118
CONECT   49   50  119  120
CONECT   50   51  121  122
CONECT   51   52  123  124
CONECT   52   53  125  126
CONECT   53   54  127  128
CONECT   54   55  129  130
CONECT   55   56  131  132
CONECT   56   57  133  134
CONECT   57  135  136  137
CONECT   58   59   60  138
CONECT   59  139
CONECT   60   61  140  141
CONECT   61   62  142  143
CONECT   62   63  144  145
CONECT   63   64   64   65
CONECT   65  146
END
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SMILES for HMDB0272327 (PGP(LTE4/16:0))

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O
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INCHI for HMDB0272327 (PGP(LTE4/16:0))

InChI=1S/C45H81NO16P2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-44(51)62-39(36-61-64(56,57)60-34-38(47)33-59-63(53,54)55)35-58-45(52)40(46)37-65-42(41(48)29-28-31-43(49)50)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,22,24,26,30,38-42,47-48H,3-11,13,15-17,19,21,23,25,27-29,31-37,46H2,1-2H3,(H,49,50)(H,56,57)(H2,53,54,55)/b14-12-,20-18-,24-22+,30-26+/t38-,39+,40-,41-,42+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-(hexadecanoyloxy)-3-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-(hexadecanoyloxy)-3-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-(hexadecanoyloxy)-3-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidGenerator
Chemical FormulaC45H81NO16P2S
Average Molecular Weight986.14
Monoisotopic Molecular Weight985.475130702
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-(hexadecanoyloxy)-3-({hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)propoxy]-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)-2-(hexadecanoyloxy)-3-{[hydroxy((2S)-2-hydroxy-3-(phosphonooxy)propoxy)phosphoryl]oxy}propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O
InChI Identifier
InChI=1S/C45H81NO16P2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-44(51)62-39(36-61-64(56,57)60-34-38(47)33-59-63(53,54)55)35-58-45(52)40(46)37-65-42(41(48)29-28-31-43(49)50)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,22,24,26,30,38-42,47-48H,3-11,13,15-17,19,21,23,25,27-29,31-37,46H2,1-2H3,(H,49,50)(H,56,57)(H2,53,54,55)/b14-12-,20-18-,24-22+,30-26+/t38-,39+,40-,41-,42+/m0/s1
InChI KeyOGNPLFZKFWGSCS-XQOICVISSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.4ALOGPS
logP7.59ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)1.35ChemAxon
pKa (Strongest Basic)7.15ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area278.9 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity256.72 m³·mol⁻¹ChemAxon
Polarizability107.68 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]+318.37432859911
AllCCS[M+H-H2O]+318.69132859911
AllCCS[M+Na]+317.94732859911
AllCCS[M+NH4]+318.04732859911
AllCCS[M-H]-301.45932859911
AllCCS[M+Na-2H]-308.3232859911
AllCCS[M+HCOO]-315.79732859911
DeepCCS[M+H]+313.48630932474
DeepCCS[M-H]-311.26230932474
DeepCCS[M-2H]-344.94730932474
DeepCCS[M+Na]+319.94930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(LTE4/16:0) 10V, Positive-QTOFsplash10-00kr-0219000245-7d11a11e3d00ba82f2582021-10-18Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(LTE4/16:0) 20V, Positive-QTOFsplash10-0019-0501000290-037e811003f33687104d2021-10-18Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(LTE4/16:0) 40V, Positive-QTOFsplash10-000l-2900000000-03da00a56ac2ff00a4712021-10-18Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(LTE4/16:0) 10V, Negative-QTOFsplash10-001i-0000000009-73672ad8e802b5c735ae2021-10-18Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(LTE4/16:0) 20V, Negative-QTOFsplash10-0f89-2329001000-e0df94be2fd351c7d30e2021-10-18Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(LTE4/16:0) 40V, Negative-QTOFsplash10-0udi-5249000000-dcce9a5539c3aff019e52021-10-18Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]