MiMeDB: Showing metabocard for PGP(18:0/18:1(11Z)) (MMDBc0046221)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 14:26:14 UTC

Update Date

2022-09-01 01:27:47 UTC

Metabolite ID

MMDBc0046221

Metabolite Identification

Common Name

PGP(18:0/18:1(11Z))

Description

PGP(18:0/18:1(11Z)) is a phosphatidylglycerolphosphate or glycerophospholipid (PGP or GP). It is a glycerophospholipid in which a phosphoglycerol moiety occupies a glycerol substitution site followed by another phosphate moiety. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PGP(18:0/18:1(11Z)), in particular, consists of one chain of stearic acid at the C-1 position and one chain of vaccenic acid at the C-2 position. The stearic acid moiety is derived from animal fats, coco butter and sesame oil, while the vaccenic acid moiety is derived from butter fat and animal fat. Phosphatidylglycerolphosphate is present at a level of 1-2% in most animal tissues, but it can be the second most abundant phospholipid in lung surfactant at up to 11% of the total. It is well established that the concentration of Phosphatidylglycerolphosphate increases during fetal development. Phosphatidylglycerolphosphate may be present in animal tissues merely as a precursor for diphosphatidylglycerol (cardiolipin). Phosphatidylglycerol is formed from phosphatidic acid by a sequence of enzymatic reactions that proceeds via the intermediate, cytidine diphosphate diacylglycerol (CDP-diacylglycerol). Bioynthesis proceeds by condensation of phosphatidic acid and cytidine triphosphate with elimination of pyrophosphate via the action of phosphatidate cytidyltransferase (or CDP-synthase). CDP-diacylglycerol then reacts with glycerol-3-phosphate via phosphatidylglycerophosphate synthase to form 3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid, with the release of cytidine monophosphate (CMP). Finally, phosphatidylglycerol is formed by the action of specific phosphatases. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PGPs have a net charge of -1 at physiological pH and are found in high concentration in mitochondrial membranes and as components of pulmonary surfactant. PGP also serves as a precursor for the synthesis of cardiolipin. PGP is synthesized from CDP-diacylglycerol and glycerol-3-phosphate.

Structure

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


  Mrv1652303302020122D          

 59 58  0  0  1  0            999 V2000
   21.5822   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9071   -3.5798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2320   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2573   -3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5568   -3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3803   -4.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9324   -3.1900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5427   -2.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3222   -3.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6076   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2826   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9578   -2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6329   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4949   -4.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2707   -2.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5341   -2.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3457   -2.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6961   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8396   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5540   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9830   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6975   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4120   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1265   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8410   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5554   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2700   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9844   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6989   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4134   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1278   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8423   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8423   -2.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -4.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2341   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9485   -4.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6630   -4.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3775   -4.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -4.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8065   -4.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5209   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2355   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9499   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6644   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3789   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0934   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8079   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5224   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2368   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9513   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6658   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6658   -5.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0108   -3.1281    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.7509   -3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3754   -2.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6462   -3.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
  5 35  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  2  0  0  0  0
  6 54  1  0  0  0  0
 57 56  2  0  0  0  0
 58 56  1  0  0  0  0
 59 56  1  0  0  0  0
 15 56  1  0  0  0  0
M  END

HMDB0013505
     RDKit          3D
PGP(18:0/18:1(11Z))
139138  0  0  0  0  0  0  0  0999 V2000
   -0.9284   -4.3774   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -4.2445   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -4.6883   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -4.5479   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -3.1369   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4502   -3.1499    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8487   -1.8089    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9052   -1.1944    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8212   -1.7143   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8633   -0.8534   -2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3111    0.5448   -1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3647    1.4323   -3.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0021    1.5466   -3.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0434    2.1124   -2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    2.2714   -3.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    0.9413   -3.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694    1.1550   -4.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    1.7079   -3.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    2.9204   -3.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    0.7885   -2.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    1.1279   -1.2218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2428    0.2566   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    0.3595   -2.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    1.5328   -2.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    2.5027   -1.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    1.5704   -3.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    2.8513   -4.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    3.0944   -2.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    1.9845   -2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    2.2402   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790    3.4989   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363    3.7004   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170    3.7963    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518    3.9711    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    4.0739    3.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    3.0165    3.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    1.6429    4.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240    0.9214    2.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233   -0.5182    3.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7438   -1.2690    2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -0.6538    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551   -1.5424    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    0.6800    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    0.9641    1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337    0.4406    2.4754 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0190    0.5895    2.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230    1.3893    3.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -1.1586    2.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -1.2283    4.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -2.6707    4.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3901   -3.1850    3.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -2.7820    5.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -4.0781    5.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -4.0844    7.1291 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8979   -2.7026    7.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -5.1654    6.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -4.4734    8.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -4.1137   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -3.6778   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -5.4102   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -4.8618    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -3.1589   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -5.7922   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -4.1303   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141   -4.9149   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   -5.2358   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625   -2.7654    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896   -2.4680   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161   -3.7771    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1639   -3.7054   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2673   -1.2686    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1443   -0.1810    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7344   -2.7643   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8633   -1.6029   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472   -0.8463   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6050   -1.3474   -2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3847    0.4432   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7788    0.9861   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1030    0.9895   -3.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6819    2.4405   -2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1432    2.2721   -4.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6843    0.5591   -4.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3806    3.1138   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9962    1.4477   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134    2.6533   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975    2.9923   -4.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.5710   -4.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    0.1857   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    0.1925   -4.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    1.8492   -5.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    2.2050   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    0.4138   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -0.8315   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.6968   -3.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    1.4535   -4.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    2.7177   -5.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    3.7242   -4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    3.2353   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    4.0275   -3.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262    0.9926   -2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    1.9197   -3.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    1.3509   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    2.2630   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    3.4058   -2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    4.3936   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9734    2.7955   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596    4.6100   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.7326    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808    2.9218    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770    3.3885    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623    5.0465    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    5.0870    3.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002    4.1497    4.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    2.9565    3.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386    3.3871    4.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265    1.5541    4.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    1.0089    4.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866    1.3224    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    0.8464    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9323   -1.1625    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9066   -1.1345   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4660   -1.4978    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56138  1  0
 57139  1  0
M  END


  Mrv1652303302020122D          

 59 58  0  0  1  0            999 V2000
   21.5822   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9071   -3.5798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2320   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2573   -3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5568   -3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3803   -4.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9324   -3.1900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5427   -2.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3222   -3.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6076   -2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2826   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9578   -2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6329   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4949   -4.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2707   -2.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3457   -2.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6961   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1251   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8396   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9830   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6975   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1265   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8410   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5554   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2700   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9844   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6989   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4134   -3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1278   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9485   -4.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6630   -4.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3775   -4.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -4.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8065   -4.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5209   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2355   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9499   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6644   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3789   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0934   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8079   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5224   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2368   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9513   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6658   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6658   -5.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0108   -3.1281    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.7509   -3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3754   -2.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6462   -3.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
  5 35  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  2  0  0  0  0
  6 54  1  0  0  0  0
 57 56  2  0  0  0  0
 58 56  1  0  0  0  0
 59 56  1  0  0  0  0
 15 56  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0046221

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H82O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,39-40,43H,3-13,15,17-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b16-14-/t39-,40+/m0/s1

> <INCHI_KEY>
YATWIYWYMGEZHA-KBTQSRGQSA-N

> <FORMULA>
C42H82O13P2

> <MOLECULAR_WEIGHT>
857.0402

> <EXACT_MASS>
856.523065734

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
97.78138228988253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
12.229838491333332

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
225.70240000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013505
     RDKit          3D
PGP(18:0/18:1(11Z))
139138  0  0  0  0  0  0  0  0999 V2000
   -0.9284   -4.3774   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -4.2445   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -4.6883   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -4.5479   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -3.1369   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4502   -3.1499    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8487   -1.8089    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9052   -1.1944    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8212   -1.7143   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8633   -0.8534   -2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
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HETATM   32  C   UNK     0      31.171  -6.682   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.505  -5.912   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.839  -6.682   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.172  -5.912   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      35.172  -4.372   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.037  -8.908   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.370  -8.137   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.704  -8.908   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.038  -8.138   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.371  -8.908   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.705  -8.138   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.039  -8.908   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.372  -8.907   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.706  -8.137   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.040  -8.907   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.374  -8.137   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.707  -8.907   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.041  -8.137   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.375  -8.907   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.708  -8.137   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      34.042  -8.907   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.376  -8.137   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      36.709  -8.907   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      36.709 -10.448   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0      50.420  -5.839   0.000  0.00  0.00           P+0
HETATM   57  O   UNK     0      51.802  -6.520   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      51.101  -4.458   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      49.740  -7.221   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   35                                                       
CONECT    6    2   54                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16   17                                             
CONECT   13   12   15                                                       
CONECT   14    2                                                            
CONECT   15   13   56                                                       
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36    5                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   37   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                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55    6                                                  
CONECT   55   54                                                            
CONECT   56   57   58   59   15                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END

COMPND    HMDB0013505
HETATM    1  C1  UNL     1      -0.928  -4.377  -1.215  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.322  -4.245  -0.591  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.379  -4.688  -1.549  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.726  -4.548  -0.915  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.043  -3.137  -0.506  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.450  -3.150   0.112  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.849  -1.809   0.552  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.905  -1.194   0.061  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.821  -1.714  -0.958  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.863  -0.853  -2.220  1.00  0.00           C  
HETATM   11  C11 UNL     1      -9.311   0.545  -1.894  1.00  0.00           C  
HETATM   12  C12 UNL     1      -9.365   1.432  -3.110  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.002   1.547  -3.787  1.00  0.00           C  
HETATM   14  C14 UNL     1      -7.043   2.112  -2.793  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.636   2.271  -3.336  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.075   0.941  -3.777  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.669   1.155  -4.280  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.828   1.708  -3.187  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.588   2.920  -3.000  1.00  0.00           O  
HETATM   20  O2  UNL     1      -2.279   0.789  -2.318  1.00  0.00           O  
HETATM   21  C19 UNL     1      -1.456   1.128  -1.222  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.243   0.257  -1.263  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.571   0.360  -2.376  1.00  0.00           O  
HETATM   24  C21 UNL     1       1.248   1.533  -2.749  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.047   2.503  -1.975  1.00  0.00           O  
HETATM   26  C22 UNL     1       2.111   1.570  -3.952  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.884   2.851  -4.105  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.808   3.094  -2.931  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.810   1.985  -2.764  1.00  0.00           C  
HETATM   30  C26 UNL     1       5.684   2.240  -1.560  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.479   3.499  -1.621  1.00  0.00           C  
HETATM   32  C28 UNL     1       7.336   3.700  -0.382  1.00  0.00           C  
HETATM   33  C29 UNL     1       6.517   3.796   0.880  1.00  0.00           C  
HETATM   34  C30 UNL     1       7.452   3.971   2.053  1.00  0.00           C  
HETATM   35  C31 UNL     1       6.767   4.074   3.354  1.00  0.00           C  
HETATM   36  C32 UNL     1       5.866   3.017   3.815  1.00  0.00           C  
HETATM   37  C33 UNL     1       6.315   1.643   4.037  1.00  0.00           C  
HETATM   38  C34 UNL     1       6.824   0.921   2.836  1.00  0.00           C  
HETATM   39  C35 UNL     1       7.223  -0.518   3.211  1.00  0.00           C  
HETATM   40  C36 UNL     1       7.744  -1.269   2.008  1.00  0.00           C  
HETATM   41  C37 UNL     1       8.966  -0.654   1.390  1.00  0.00           C  
HETATM   42  C38 UNL     1       9.355  -1.542   0.210  1.00  0.00           C  
HETATM   43  C39 UNL     1      -2.279   0.680   0.015  1.00  0.00           C  
HETATM   44  O5  UNL     1      -1.576   0.964   1.176  1.00  0.00           O  
HETATM   45  P1  UNL     1      -2.534   0.441   2.475  1.00  0.00           P  
HETATM   46  O6  UNL     1      -4.019   0.589   2.179  1.00  0.00           O  
HETATM   47  O7  UNL     1      -2.223   1.389   3.859  1.00  0.00           O  
HETATM   48  O8  UNL     1      -2.177  -1.159   2.883  1.00  0.00           O  
HETATM   49  C40 UNL     1      -1.365  -1.228   4.015  1.00  0.00           C  
HETATM   50  C41 UNL     1      -1.052  -2.671   4.352  1.00  0.00           C  
HETATM   51  O9  UNL     1      -0.390  -3.185   3.217  1.00  0.00           O  
HETATM   52  C42 UNL     1      -0.123  -2.782   5.527  1.00  0.00           C  
HETATM   53  O10 UNL     1       0.260  -4.078   5.797  1.00  0.00           O  
HETATM   54  P2  UNL     1       1.299  -4.084   7.129  1.00  0.00           P  
HETATM   55  O11 UNL     1       1.898  -2.703   7.267  1.00  0.00           O  
HETATM   56  O12 UNL     1       2.584  -5.165   6.884  1.00  0.00           O  
HETATM   57  O13 UNL     1       0.510  -4.473   8.551  1.00  0.00           O  
HETATM   58  H1  UNL     1      -1.007  -4.114  -2.302  1.00  0.00           H  
HETATM   59  H2  UNL     1      -0.249  -3.678  -0.702  1.00  0.00           H  
HETATM   60  H3  UNL     1      -0.580  -5.410  -1.087  1.00  0.00           H  
HETATM   61  H4  UNL     1      -2.369  -4.862   0.328  1.00  0.00           H  
HETATM   62  H5  UNL     1      -2.423  -3.159  -0.326  1.00  0.00           H  
HETATM   63  H6  UNL     1      -3.224  -5.792  -1.713  1.00  0.00           H  
HETATM   64  H7  UNL     1      -3.371  -4.130  -2.498  1.00  0.00           H  
HETATM   65  H8  UNL     1      -5.514  -4.915  -1.612  1.00  0.00           H  
HETATM   66  H9  UNL     1      -4.743  -5.236  -0.031  1.00  0.00           H  
HETATM   67  H10 UNL     1      -4.362  -2.765   0.263  1.00  0.00           H  
HETATM   68  H11 UNL     1      -4.990  -2.468  -1.375  1.00  0.00           H  
HETATM   69  H12 UNL     1      -6.316  -3.777   1.049  1.00  0.00           H  
HETATM   70  H13 UNL     1      -7.164  -3.705  -0.491  1.00  0.00           H  
HETATM   71  H14 UNL     1      -6.267  -1.269   1.318  1.00  0.00           H  
HETATM   72  H15 UNL     1      -8.144  -0.181   0.447  1.00  0.00           H  
HETATM   73  H16 UNL     1      -8.734  -2.764  -1.216  1.00  0.00           H  
HETATM   74  H17 UNL     1      -9.863  -1.603  -0.522  1.00  0.00           H  
HETATM   75  H18 UNL     1      -7.847  -0.846  -2.698  1.00  0.00           H  
HETATM   76  H19 UNL     1      -9.605  -1.347  -2.894  1.00  0.00           H  
HETATM   77  H20 UNL     1     -10.385   0.443  -1.548  1.00  0.00           H  
HETATM   78  H21 UNL     1      -8.779   0.986  -1.055  1.00  0.00           H  
HETATM   79  H22 UNL     1     -10.103   0.989  -3.820  1.00  0.00           H  
HETATM   80  H23 UNL     1      -9.682   2.441  -2.788  1.00  0.00           H  
HETATM   81  H24 UNL     1      -8.143   2.272  -4.617  1.00  0.00           H  
HETATM   82  H25 UNL     1      -7.684   0.559  -4.146  1.00  0.00           H  
HETATM   83  H26 UNL     1      -7.381   3.114  -2.456  1.00  0.00           H  
HETATM   84  H27 UNL     1      -6.996   1.448  -1.889  1.00  0.00           H  
HETATM   85  H28 UNL     1      -5.013   2.653  -2.516  1.00  0.00           H  
HETATM   86  H29 UNL     1      -5.598   2.992  -4.173  1.00  0.00           H  
HETATM   87  H30 UNL     1      -5.716   0.571  -4.620  1.00  0.00           H  
HETATM   88  H31 UNL     1      -5.142   0.186  -2.965  1.00  0.00           H  
HETATM   89  H32 UNL     1      -3.285   0.192  -4.680  1.00  0.00           H  
HETATM   90  H33 UNL     1      -3.741   1.849  -5.141  1.00  0.00           H  
HETATM   91  H34 UNL     1      -1.277   2.205  -1.175  1.00  0.00           H  
HETATM   92  H35 UNL     1       0.315   0.414  -0.293  1.00  0.00           H  
HETATM   93  H36 UNL     1      -0.546  -0.832  -1.196  1.00  0.00           H  
HETATM   94  H37 UNL     1       2.777   0.697  -3.925  1.00  0.00           H  
HETATM   95  H38 UNL     1       1.439   1.454  -4.834  1.00  0.00           H  
HETATM   96  H39 UNL     1       3.542   2.718  -5.000  1.00  0.00           H  
HETATM   97  H40 UNL     1       2.258   3.724  -4.277  1.00  0.00           H  
HETATM   98  H41 UNL     1       3.214   3.235  -2.036  1.00  0.00           H  
HETATM   99  H42 UNL     1       4.376   4.028  -3.180  1.00  0.00           H  
HETATM  100  H43 UNL     1       4.326   0.993  -2.644  1.00  0.00           H  
HETATM  101  H44 UNL     1       5.500   1.920  -3.651  1.00  0.00           H  
HETATM  102  H45 UNL     1       6.354   1.351  -1.385  1.00  0.00           H  
HETATM  103  H46 UNL     1       4.991   2.263  -0.687  1.00  0.00           H  
HETATM  104  H47 UNL     1       7.221   3.406  -2.468  1.00  0.00           H  
HETATM  105  H48 UNL     1       5.873   4.394  -1.854  1.00  0.00           H  
HETATM  106  H49 UNL     1       7.973   2.796  -0.298  1.00  0.00           H  
HETATM  107  H50 UNL     1       7.960   4.610  -0.533  1.00  0.00           H  
HETATM  108  H51 UNL     1       5.887   4.733   0.791  1.00  0.00           H  
HETATM  109  H52 UNL     1       5.881   2.922   0.956  1.00  0.00           H  
HETATM  110  H53 UNL     1       8.377   3.389   1.994  1.00  0.00           H  
HETATM  111  H54 UNL     1       7.862   5.046   1.869  1.00  0.00           H  
HETATM  112  H55 UNL     1       6.292   5.087   3.433  1.00  0.00           H  
HETATM  113  H56 UNL     1       7.600   4.150   4.135  1.00  0.00           H  
HETATM  114  H57 UNL     1       4.911   2.956   3.200  1.00  0.00           H  
HETATM  115  H58 UNL     1       5.439   3.387   4.814  1.00  0.00           H  
HETATM  116  H59 UNL     1       7.026   1.554   4.909  1.00  0.00           H  
HETATM  117  H60 UNL     1       5.438   1.009   4.404  1.00  0.00           H  
HETATM  118  H61 UNL     1       7.687   1.322   2.331  1.00  0.00           H  
HETATM  119  H62 UNL     1       5.980   0.846   2.119  1.00  0.00           H  
HETATM  120  H63 UNL     1       8.015  -0.523   3.981  1.00  0.00           H  
HETATM  121  H64 UNL     1       6.315  -0.971   3.628  1.00  0.00           H  
HETATM  122  H65 UNL     1       6.932  -1.162   1.228  1.00  0.00           H  
HETATM  123  H66 UNL     1       7.880  -2.345   2.229  1.00  0.00           H  
HETATM  124  H67 UNL     1       8.775   0.348   0.959  1.00  0.00           H  
HETATM  125  H68 UNL     1       9.791  -0.563   2.126  1.00  0.00           H  
HETATM  126  H69 UNL     1       8.907  -1.135  -0.717  1.00  0.00           H  
HETATM  127  H70 UNL     1      10.466  -1.498   0.134  1.00  0.00           H  
HETATM  128  H71 UNL     1       8.996  -2.592   0.413  1.00  0.00           H  
HETATM  129  H72 UNL     1      -2.377  -0.421  -0.062  1.00  0.00           H  
HETATM  130  H73 UNL     1      -3.295   1.107  -0.010  1.00  0.00           H  
HETATM  131  H74 UNL     1      -3.052   1.656   4.322  1.00  0.00           H  
HETATM  132  H75 UNL     1      -0.420  -0.685   3.851  1.00  0.00           H  
HETATM  133  H76 UNL     1      -1.886  -0.721   4.862  1.00  0.00           H  
HETATM  134  H77 UNL     1      -1.967  -3.235   4.554  1.00  0.00           H  
HETATM  135  H78 UNL     1       0.524  -3.483   3.448  1.00  0.00           H  
HETATM  136  H79 UNL     1       0.807  -2.171   5.327  1.00  0.00           H  
HETATM  137  H80 UNL     1      -0.579  -2.309   6.437  1.00  0.00           H  
HETATM  138  H81 UNL     1       2.415  -5.645   6.044  1.00  0.00           H  
HETATM  139  H82 UNL     1      -0.418  -4.734   8.438  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8    8   71
CONECT    8    9   72
CONECT    9   10   73   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   83   84
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   89   90
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   43   91
CONECT   22   23   92   93
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   94   95
CONECT   27   28   96   97
CONECT   28   29   98   99
CONECT   29   30  100  101
CONECT   30   31  102  103
CONECT   31   32  104  105
CONECT   32   33  106  107
CONECT   33   34  108  109
CONECT   34   35  110  111
CONECT   35   36  112  113
CONECT   36   37  114  115
CONECT   37   38  116  117
CONECT   38   39  118  119
CONECT   39   40  120  121
CONECT   40   41  122  123
CONECT   41   42  124  125
CONECT   42  126  127  128
CONECT   43   44  129  130
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  131
CONECT   48   49
CONECT   49   50  132  133
CONECT   50   51   52  134
CONECT   51  135
CONECT   52   53  136  137
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  138
CONECT   57  139
END

HMDB0013505
     RDKit          3D
PGP(18:0/18:1(11Z))
139138  0  0  0  0  0  0  0  0999 V2000
   -0.9284   -4.3774   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -4.2445   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -4.6883   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -4.5479   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -3.1369   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4502   -3.1499    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8487   -1.8089    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9052   -1.1944    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8212   -1.7143   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8633   -0.8534   -2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3111    0.5448   -1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3647    1.4323   -3.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0021    1.5466   -3.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0434    2.1124   -2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    2.2714   -3.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    0.9413   -3.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694    1.1550   -4.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    1.7079   -3.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    2.9204   -3.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    0.7885   -2.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    1.1279   -1.2218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2428    0.2566   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    0.3595   -2.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    1.5328   -2.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    2.5027   -1.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    1.5704   -3.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    2.8513   -4.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    3.0944   -2.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    1.9845   -2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    2.2402   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790    3.4989   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363    3.7004   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5170    3.7963    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518    3.9711    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    4.0739    3.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    3.0165    3.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2233   -0.5182    3.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
PGP(36:1)	Lipid Annotator, HMDB
3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid	Lipid Annotator, HMDB
PGP(18:0/18:1)	Lipid Annotator, HMDB
PGP(18:0/18:1(11Z))	Lipid Annotator
1-octadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)	Lipid Annotator, HMDB
1-stearoyl-2-vaccenoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)	Lipid Annotator, HMDB
PGP(18:0/18:1n7)	HMDB
PGP(18:0/18:1W7)	HMDB

Molecular Formula

C₄₂H₈₂O₁₃P₂

Average Mass

857.0402

Monoisotopic Mass

856.523065734

IUPAC Name

[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid

Traditional Name

(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)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)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C42H82O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,39-40,43H,3-13,15,17-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b16-14-/t39-,40+/m0/s1

InChI Key

YATWIYWYMGEZHA-KBTQSRGQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylglycerophosphates. These are glycerophosphoglycerophosphates in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerophosphates

Direct Parent

Phosphatidylglycerophosphates

Alternative Parents

Substituents

Diacylglycerophosphoglycerophosphate
Sn-glycerol-3-phosphate
Fatty acid ester
Monoalkyl phosphate
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00054 g/L	ALOGPS
logP	7.5	ALOGPS
logP	12.23	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	1.35	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	195.35 Å²	ChemAxon
Rotatable Bond Count	45	ChemAxon
Refractivity	225.7 m³·mol⁻¹	ChemAxon
Polarizability	97.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues

Tissue Locations

All Tissues

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human All Tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0013505

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029505

KNApSAcK ID

Not Available

Chemspider ID

35032683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481823

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. doi: 10.1016/0092-8674(95)90409-3. [PubMed:7834746 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.

Showing metabocard for PGP(18:0/18:1(11Z)) (MMDBc0046221)

MOL for #<Metabolite:0x0000560be20e6a70>

3D MOL for #<Metabolite:0x0000560be20e6a70>

3D SDF for #<Metabolite:0x0000560be20e6a70>

3D-SDF for #<Metabolite:0x0000560be20e6a70>

PDB for #<Metabolite:0x0000560be20e6a70>

3D PDB for #<Metabolite:0x0000560be20e6a70>

SMILES for #<Metabolite:0x0000560be20e6a70>

INCHI for #<Metabolite:0x0000560be20e6a70>

Structure for #<Metabolite:0x0000560be20e6a70>

3D Structure for #<Metabolite:0x0000560be20e6a70>