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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 02:36:15 UTC

Update Date

2022-11-30 20:00:03 UTC

HMDB ID

HMDB0274975

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))

Description

PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 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(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)), in particular, consists of one chain of one 11-methyldodecanoyl at the C-1 position and one chain of 16,17-epoxy-docosapentaenoyl 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))
  Mrv1652309132104362D          

 59 59  0  0  1  0            999 V2000
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    1.1846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6134    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    0.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.8108    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    1.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    0.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    1.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    1.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    1.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5109    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2250    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9391    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6532    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3673    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3673    1.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4768   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7301   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9833   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6974   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4115   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2365   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9506   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6647   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6647    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3789   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0930   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8071   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6321   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3462   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0603   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  6  0  0  0
  9  8  1  0  0  0  0
  9 14  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
 19 18  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

HMDB0274975
     RDKit          3D
PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))
127127  0  0  0  0  0  0  0  0999 V2000
   -2.4255    0.9292   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.4593   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -1.3710   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -2.0416    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -1.9480    1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -3.3043    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -3.7165    0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288   -3.4732    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6716   -2.3872    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849   -1.9051    2.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9108   -0.6963    2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5055    0.4698    1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7222    1.3655    1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7177    2.5418    2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951    3.2904    2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    4.6134    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187    5.0957    1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    4.4656    1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    5.2726    2.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    6.0190    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    6.1804    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    5.8284   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    4.4150    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    3.5881    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    3.9624   -0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    2.6996   -0.5184 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8627    2.6120    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    3.0073    1.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460    3.0105    2.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568    2.6406    1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    3.3950    3.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    2.6457    4.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    1.1828    4.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    0.3538    3.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -1.1057    3.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -2.0178    2.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -3.4402    3.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -3.6292    3.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992   -5.0968    3.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612   -5.2322    4.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570   -4.8107    3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121   -6.6761    4.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    2.0845   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    2.8479   -2.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    2.2291   -4.3927 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.3726    3.2661   -5.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    0.9203   -4.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    1.6642   -4.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    2.3147   -5.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    1.9182   -6.1427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7964    2.6223   -7.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421    0.4457   -6.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.1151   -7.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -1.5150   -7.8957 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9657   -2.1953   -7.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -1.6830   -9.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -2.2890   -7.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772    1.4107   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808    0.7975   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    1.5991   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -0.7371   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416   -0.3052   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.4893   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -2.7302    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -1.2097    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -1.7220    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -4.0759    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1440   -4.4785    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025   -1.6281    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6286   -2.8458    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3174   -2.6946    3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1603   -0.4220    3.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331    0.1967    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075    0.9688    2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6111    0.9146    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7049    3.0814    2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8589    3.4828    4.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6828    2.7311    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3460    5.2710    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762    6.1361    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526    3.4292    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029    4.4260    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    5.2380    3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810    6.5798    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    5.6662   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    7.2819    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    6.5179    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    6.1119   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    2.0328    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    3.1439   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.5120    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784    3.3598    3.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389    4.4917    3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8035    3.0749    5.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792    0.9925    4.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.7590    5.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7649   -1.1816    4.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -1.3462    4.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -1.8924    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662   -1.7025    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -4.0836    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -3.8204    3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -3.3790    2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003   -3.0529    4.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831   -5.7292    2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335   -5.4450    4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0891   -4.5586    5.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -4.9708    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7466    3.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736   -5.4482    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.3008    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627   -6.7893    5.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9196    0.3536   -5.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    3.4061   -5.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    2.1293   -6.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4278   -3.0678   -7.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  2  0
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 29 30  2  0
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 31 32  1  0
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 50122  1  1
 51123  1  0
 52124  1  0
 52125  1  0
 56126  1  0
 57127  1  0
M  END

PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))
  Mrv1652309132104362D          

 59 59  0  0  1  0            999 V2000
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   -6.4768   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9833   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6974   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4115   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2365   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9506   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6647   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.0930   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.0603   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  3  2  1  0  0  0  0
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  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  6  0  0  0
  9  8  1  0  0  0  0
  9 14  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
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 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
 19 18  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0274975

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O14P2/c1-4-5-21-27-38-39(55-38)28-23-18-14-10-8-6-7-9-11-15-20-25-30-41(44)54-37(34-53-57(48,49)52-32-36(42)31-51-56(45,46)47)33-50-40(43)29-24-19-16-12-13-17-22-26-35(2)3/h5,7-10,15,18,20-21,23,35-39,42H,4,6,11-14,16-17,19,22,24-34H2,1-3H3,(H,48,49)(H2,45,46,47)/b9-7-,10-8-,20-15-,21-5-,23-18-/t36-,37+,38?,39?/m0/s1

> <INCHI_KEY>
CBCCKPYZKBYJTP-WKCLSNIRSA-N

> <FORMULA>
C41H70O14P2

> <MOLECULAR_WEIGHT>
848.945

> <EXACT_MASS>
848.42408093

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
91.9247960147957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
8.88011506933333

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402063894018414

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548802413740564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
207.88

> <JCHEM_REFRACTIVITY>
225.03629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0274975
     RDKit          3D
PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))
127127  0  0  0  0  0  0  0  0999 V2000
   -2.4255    0.9292   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.4593   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -1.3710   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -2.0416    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -1.9480    1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -3.3043    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -3.7165    0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288   -3.4732    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6716   -2.3872    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849   -1.9051    2.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9108   -0.6963    2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5055    0.4698    1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7222    1.3655    1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7177    2.5418    2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951    3.2904    2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    4.6134    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187    5.0957    1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    4.4656    1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    5.2726    2.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.545   2.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.878   1.441   0.000  0.00  0.00           C+0
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HETATM   57  C   UNK     0     -32.913  -1.433   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -34.246  -0.662   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -35.579  -1.433   0.000  0.00  0.00           C+0
CONECT    1   22   17                                                       
CONECT    2   19    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   16   15    9                                             
CONECT    9    8   14                                                       
CONECT   10   11                                                            
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   11                                                       
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    1   18                                                       
CONECT   18   17   20   21   19                                             
CONECT   19    2   18                                                       
CONECT   20   18                                                            
CONECT   21   18   36                                                       
CONECT   22    1   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   21   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52   54                                                       
CONECT   54   52   53   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

COMPND    HMDB0274975
HETATM    1  C1  UNL     1      -2.426   0.929  -1.025  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.086  -0.459  -0.949  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.127  -1.371  -0.348  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.343  -2.042   0.747  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.600  -1.948   1.505  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.293  -3.304   1.541  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.611  -3.717   0.155  1.00  0.00           O  
HETATM    8  C7  UNL     1      -5.629  -3.473   1.015  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.672  -2.387   0.919  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.985  -1.905   2.280  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.911  -0.696   2.654  1.00  0.00           C  
HETATM   12  C11 UNL     1      -6.505   0.470   1.816  1.00  0.00           C  
HETATM   13  C12 UNL     1      -7.722   1.366   1.838  1.00  0.00           C  
HETATM   14  C13 UNL     1      -7.718   2.542   2.336  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.595   3.290   2.969  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.442   4.613   2.357  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.419   5.096   1.778  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.090   4.466   1.549  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.102   5.273   2.311  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.180   6.019   1.762  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.987   6.180   0.333  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.638   5.828  -0.181  1.00  0.00           C  
HETATM   23  C22 UNL     1      -0.258   4.415   0.012  1.00  0.00           C  
HETATM   24  O2  UNL     1      -0.950   3.588   0.645  1.00  0.00           O  
HETATM   25  O3  UNL     1       0.916   3.962  -0.535  1.00  0.00           O  
HETATM   26  C23 UNL     1       1.473   2.700  -0.518  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.863   2.612   0.057  1.00  0.00           C  
HETATM   28  O4  UNL     1       2.933   3.007   1.411  1.00  0.00           O  
HETATM   29  C25 UNL     1       4.146   3.011   2.102  1.00  0.00           C  
HETATM   30  O5  UNL     1       5.157   2.641   1.403  1.00  0.00           O  
HETATM   31  C26 UNL     1       4.286   3.395   3.503  1.00  0.00           C  
HETATM   32  C27 UNL     1       3.509   2.646   4.511  1.00  0.00           C  
HETATM   33  C28 UNL     1       3.725   1.183   4.630  1.00  0.00           C  
HETATM   34  C29 UNL     1       3.388   0.354   3.425  1.00  0.00           C  
HETATM   35  C30 UNL     1       3.689  -1.106   3.781  1.00  0.00           C  
HETATM   36  C31 UNL     1       3.389  -2.018   2.643  1.00  0.00           C  
HETATM   37  C32 UNL     1       3.687  -3.440   3.022  1.00  0.00           C  
HETATM   38  C33 UNL     1       5.126  -3.629   3.402  1.00  0.00           C  
HETATM   39  C34 UNL     1       5.399  -5.097   3.753  1.00  0.00           C  
HETATM   40  C35 UNL     1       6.861  -5.232   4.151  1.00  0.00           C  
HETATM   41  C36 UNL     1       7.757  -4.811   3.012  1.00  0.00           C  
HETATM   42  C37 UNL     1       7.112  -6.676   4.550  1.00  0.00           C  
HETATM   43  C38 UNL     1       1.443   2.085  -1.922  1.00  0.00           C  
HETATM   44  O6  UNL     1       2.181   2.848  -2.819  1.00  0.00           O  
HETATM   45  P1  UNL     1       2.055   2.229  -4.393  1.00  0.00           P  
HETATM   46  O7  UNL     1       2.373   3.266  -5.421  1.00  0.00           O  
HETATM   47  O8  UNL     1       3.110   0.920  -4.519  1.00  0.00           O  
HETATM   48  O9  UNL     1       0.484   1.664  -4.680  1.00  0.00           O  
HETATM   49  C39 UNL     1      -0.004   2.315  -5.805  1.00  0.00           C  
HETATM   50  C40 UNL     1      -1.409   1.918  -6.143  1.00  0.00           C  
HETATM   51  O10 UNL     1      -1.796   2.622  -7.284  1.00  0.00           O  
HETATM   52  C41 UNL     1      -1.542   0.446  -6.482  1.00  0.00           C  
HETATM   53  O11 UNL     1      -0.730   0.115  -7.539  1.00  0.00           O  
HETATM   54  P2  UNL     1      -0.911  -1.515  -7.896  1.00  0.00           P  
HETATM   55  O12 UNL     1      -1.966  -2.195  -7.061  1.00  0.00           O  
HETATM   56  O13 UNL     1      -1.319  -1.683  -9.553  1.00  0.00           O  
HETATM   57  O14 UNL     1       0.558  -2.289  -7.630  1.00  0.00           O  
HETATM   58  H1  UNL     1      -2.377   1.411  -0.034  1.00  0.00           H  
HETATM   59  H2  UNL     1      -1.381   0.798  -1.377  1.00  0.00           H  
HETATM   60  H3  UNL     1      -2.964   1.599  -1.714  1.00  0.00           H  
HETATM   61  H4  UNL     1      -3.302  -0.737  -2.026  1.00  0.00           H  
HETATM   62  H5  UNL     1      -4.042  -0.305  -0.484  1.00  0.00           H  
HETATM   63  H6  UNL     1      -1.152  -1.489  -0.877  1.00  0.00           H  
HETATM   64  H7  UNL     1      -1.571  -2.730   1.170  1.00  0.00           H  
HETATM   65  H8  UNL     1      -4.317  -1.210   1.197  1.00  0.00           H  
HETATM   66  H9  UNL     1      -3.333  -1.722   2.578  1.00  0.00           H  
HETATM   67  H10 UNL     1      -3.800  -4.076   2.147  1.00  0.00           H  
HETATM   68  H11 UNL     1      -6.144  -4.479   1.308  1.00  0.00           H  
HETATM   69  H12 UNL     1      -6.402  -1.628   0.193  1.00  0.00           H  
HETATM   70  H13 UNL     1      -7.629  -2.846   0.511  1.00  0.00           H  
HETATM   71  H14 UNL     1      -7.317  -2.695   3.027  1.00  0.00           H  
HETATM   72  H15 UNL     1      -7.160  -0.422   3.701  1.00  0.00           H  
HETATM   73  H16 UNL     1      -6.233   0.197   0.800  1.00  0.00           H  
HETATM   74  H17 UNL     1      -5.707   0.969   2.379  1.00  0.00           H  
HETATM   75  H18 UNL     1      -8.611   0.915   1.390  1.00  0.00           H  
HETATM   76  H19 UNL     1      -8.705   3.081   2.282  1.00  0.00           H  
HETATM   77  H20 UNL     1      -6.859   3.483   4.051  1.00  0.00           H  
HETATM   78  H21 UNL     1      -5.683   2.731   2.863  1.00  0.00           H  
HETATM   79  H22 UNL     1      -7.346   5.271   2.411  1.00  0.00           H  
HETATM   80  H23 UNL     1      -5.476   6.136   1.363  1.00  0.00           H  
HETATM   81  H24 UNL     1      -4.153   3.429   1.942  1.00  0.00           H  
HETATM   82  H25 UNL     1      -3.903   4.426   0.486  1.00  0.00           H  
HETATM   83  H26 UNL     1      -3.150   5.238   3.419  1.00  0.00           H  
HETATM   84  H27 UNL     1      -1.481   6.580   2.430  1.00  0.00           H  
HETATM   85  H28 UNL     1      -2.728   5.666  -0.316  1.00  0.00           H  
HETATM   86  H29 UNL     1      -2.177   7.282   0.075  1.00  0.00           H  
HETATM   87  H30 UNL     1       0.101   6.518   0.314  1.00  0.00           H  
HETATM   88  H31 UNL     1      -0.610   6.112  -1.271  1.00  0.00           H  
HETATM   89  H32 UNL     1       0.819   2.033   0.076  1.00  0.00           H  
HETATM   90  H33 UNL     1       3.612   3.144  -0.567  1.00  0.00           H  
HETATM   91  H34 UNL     1       3.123   1.512   0.046  1.00  0.00           H  
HETATM   92  H35 UNL     1       5.378   3.360   3.798  1.00  0.00           H  
HETATM   93  H36 UNL     1       4.039   4.492   3.664  1.00  0.00           H  
HETATM   94  H37 UNL     1       2.401   2.902   4.483  1.00  0.00           H  
HETATM   95  H38 UNL     1       3.803   3.075   5.526  1.00  0.00           H  
HETATM   96  H39 UNL     1       4.779   0.993   4.954  1.00  0.00           H  
HETATM   97  H40 UNL     1       3.112   0.759   5.479  1.00  0.00           H  
HETATM   98  H41 UNL     1       2.276   0.359   3.228  1.00  0.00           H  
HETATM   99  H42 UNL     1       3.880   0.628   2.499  1.00  0.00           H  
HETATM  100  H43 UNL     1       4.765  -1.182   4.029  1.00  0.00           H  
HETATM  101  H44 UNL     1       3.106  -1.346   4.669  1.00  0.00           H  
HETATM  102  H45 UNL     1       2.307  -1.892   2.369  1.00  0.00           H  
HETATM  103  H46 UNL     1       3.966  -1.703   1.736  1.00  0.00           H  
HETATM  104  H47 UNL     1       3.517  -4.084   2.113  1.00  0.00           H  
HETATM  105  H48 UNL     1       3.013  -3.820   3.807  1.00  0.00           H  
HETATM  106  H49 UNL     1       5.729  -3.379   2.514  1.00  0.00           H  
HETATM  107  H50 UNL     1       5.400  -3.053   4.296  1.00  0.00           H  
HETATM  108  H51 UNL     1       5.183  -5.729   2.852  1.00  0.00           H  
HETATM  109  H52 UNL     1       4.733  -5.445   4.553  1.00  0.00           H  
HETATM  110  H53 UNL     1       7.089  -4.559   5.007  1.00  0.00           H  
HETATM  111  H54 UNL     1       7.207  -4.971   2.065  1.00  0.00           H  
HETATM  112  H55 UNL     1       8.062  -3.747   3.150  1.00  0.00           H  
HETATM  113  H56 UNL     1       8.674  -5.448   2.948  1.00  0.00           H  
HETATM  114  H57 UNL     1       6.450  -7.301   3.881  1.00  0.00           H  
HETATM  115  H58 UNL     1       6.763  -6.789   5.607  1.00  0.00           H  
HETATM  116  H59 UNL     1       8.159  -6.955   4.429  1.00  0.00           H  
HETATM  117  H60 UNL     1       1.867   1.074  -1.843  1.00  0.00           H  
HETATM  118  H61 UNL     1       0.414   2.018  -2.311  1.00  0.00           H  
HETATM  119  H62 UNL     1       2.920   0.354  -5.285  1.00  0.00           H  
HETATM  120  H63 UNL     1       0.013   3.406  -5.619  1.00  0.00           H  
HETATM  121  H64 UNL     1       0.631   2.129  -6.702  1.00  0.00           H  
HETATM  122  H65 UNL     1      -2.114   2.188  -5.338  1.00  0.00           H  
HETATM  123  H66 UNL     1      -2.787   2.658  -7.396  1.00  0.00           H  
HETATM  124  H67 UNL     1      -1.323  -0.122  -5.560  1.00  0.00           H  
HETATM  125  H68 UNL     1      -2.599   0.293  -6.770  1.00  0.00           H  
HETATM  126  H69 UNL     1      -2.146  -1.152  -9.750  1.00  0.00           H  
HETATM  127  H70 UNL     1       0.428  -3.068  -7.065  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4    4   63
CONECT    4    5   64
CONECT    5    6   65   66
CONECT    6    7    8   67
CONECT    7    8
CONECT    8    9   68
CONECT    9   10   69   70
CONECT   10   11   11   71
CONECT   11   12   72
CONECT   12   13   73   74
CONECT   13   14   14   75
CONECT   14   15   76
CONECT   15   16   77   78
CONECT   16   17   17   79
CONECT   17   18   80
CONECT   18   19   81   82
CONECT   19   20   20   83
CONECT   20   21   84
CONECT   21   22   85   86
CONECT   22   23   87   88
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   43   89
CONECT   27   28   90   91
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   96   97
CONECT   34   35   98   99
CONECT   35   36  100  101
CONECT   36   37  102  103
CONECT   37   38  104  105
CONECT   38   39  106  107
CONECT   39   40  108  109
CONECT   40   41   42  110
CONECT   41  111  112  113
CONECT   42  114  115  116
CONECT   43   44  117  118
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  119
CONECT   48   49
CONECT   49   50  120  121
CONECT   50   51   52  122
CONECT   51  123
CONECT   52   53  124  125
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  126
CONECT   57  127
END

HMDB0274975
     RDKit          3D
PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))
127127  0  0  0  0  0  0  0  0999 V2000
   -2.4255    0.9292   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.4593   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -1.3710   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -2.0416    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -1.9480    1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -3.3043    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -3.7165    0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288   -3.4732    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6716   -2.3872    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849   -1.9051    2.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9108   -0.6963    2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5055    0.4698    1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7222    1.3655    1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7177    2.5418    2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951    3.2904    2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423    4.6134    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187    5.0957    1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    4.4656    1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    5.2726    2.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    6.0190    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    6.1804    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    5.8284   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    4.4150    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    3.5881    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    3.9624   -0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    2.6996   -0.5184 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8627    2.6120    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    3.0073    1.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460    3.0105    2.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568    2.6406    1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    3.3950    3.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    2.6457    4.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    1.1828    4.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    0.3538    3.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -1.1057    3.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -2.0178    2.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -3.4402    3.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -3.6292    3.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992   -5.0968    3.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612   -5.2322    4.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570   -4.8107    3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121   -6.6761    4.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    2.0845   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    2.8479   -2.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    2.2291   -4.3927 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.3726    3.2661   -5.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    0.9203   -4.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    1.6642   -4.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    2.3147   -5.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    1.9182   -6.1427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7964    2.6223   -7.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421    0.4457   -6.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.1151   -7.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -1.5150   -7.8957 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9657   -2.1953   -7.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -1.6830   -9.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7649   -1.1816    4.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -1.3462    4.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -1.8924    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7335   -5.4450    4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0891   -4.5586    5.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -4.9708    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7466    3.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736   -5.4482    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.3008    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627   -6.7893    5.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1593   -6.9551    4.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9196    0.3536   -5.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    3.4061   -5.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    2.1293   -6.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4278   -3.0678   -7.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2S)-2-Hydroxy-3-({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonate	Generator

Chemical Formula

C₄₁H₇₀O₁₄P₂

Average Molecular Weight

848.945

Monoisotopic Molecular Weight

848.42408093

IUPAC Name

[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid

Traditional Name

(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy}propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC

InChI Identifier

InChI=1S/C41H70O14P2/c1-4-5-21-27-38-39(55-38)28-23-18-14-10-8-6-7-9-11-15-20-25-30-41(44)54-37(34-53-57(48,49)52-32-36(42)31-51-56(45,46)47)33-50-40(43)29-24-19-16-12-13-17-22-26-35(2)3/h5,7-10,15,18,20-21,23,35-39,42H,4,6,11-14,16-17,19,22,24-34H2,1-3H3,(H,48,49)(H2,45,46,47)/b9-7-,10-8-,20-15-,21-5-,23-18-/t36-,37+,38?,39?/m0/s1

InChI Key

CBCCKPYZKBYJTP-WKCLSNIRSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.11	ALOGPS
logP	8.88	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	1.35	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	207.88 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	225.04 m³·mol⁻¹	ChemAxon
Polarizability	91.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	289.367	32859911
AllCCS	[M+H-H2O]+	289.295	32859911
AllCCS	[M+Na]+	289.403	32859911
AllCCS	[M+NH4]+	289.4	32859911
AllCCS	[M-H]-	286.494	32859911
AllCCS	[M+Na-2H]-	293.717	32859911
AllCCS	[M+HCOO]-	301.64	32859911
DeepCCS	[M+H]+	272.884	30932474
DeepCCS	[M-H]-	270.573	30932474
DeepCCS	[M-2H]-	303.844	30932474
DeepCCS	[M+Na]+	278.798	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC	5715.3	Standard polar	33892256
PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC	4604.2	Standard non polar	33892256
PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17))	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC	5662.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 10V, Positive-QTOF	splash10-000t-3301150590-fe045dfd6b8d86aa1e9d	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 20V, Positive-QTOF	splash10-000w-4200039500-a14229b4b701d895e4a3	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 40V, Positive-QTOF	splash10-0532-9535201000-a63188f651498410ac5b	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 10V, Negative-QTOF	splash10-0002-0020000090-c7222e18ed1ad67a15ef	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 20V, Negative-QTOF	splash10-0002-6392002030-4ffede35ef8ebad9738f	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) 40V, Negative-QTOF	splash10-0032-9152202000-5b0214f676f94f0363b3	2021-10-19	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)) (HMDB0274975)

MOL for HMDB0274975 (PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

3D MOL for HMDB0274975 (PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

3D SDF for HMDB0274975 (PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

3D-SDF for HMDB0274975 (PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

PDB for HMDB0274975 (PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

3D PDB for HMDB0274975 (PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

SMILES for HMDB0274975 (PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

INCHI for HMDB0274975 (PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

Structure for HMDB0274975 (PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

3D Structure for HMDB0274975 (PGP(i-13:0/22:5(4Z,7Z,10Z,13Z,19Z)-O(16,17)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra