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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 06:26:21 UTC

Update Date

2022-11-30 20:00:55 UTC

HMDB ID

HMDB0276798

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z))

Description

PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)) is an oxidized phosphatidylinositol (PI). Phosphatidylinositols are important lipids, both as a key membrane constituent and as a participant in essential metabolic processes, both directly and via a number of metabolites. Phosphatidylinositols are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to inositol (hexahydroxycyclohexane). Phosphatidylinositols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)), in particular, consists of one chain of 5,6-dihydroxyeicosatrienoyl at the C-1 position and one chain of 6Z,9Z,12Z-octadecatrienoyl at the C-2 position. The inositol group that is part of every phosphatidylinositol lipid is covalently linked to the phosphate group that acts as a bridge to the lipid tail. In most organisms, the stereochemical form of this inositol is myo-D-inositol (with one axial hydroxyl in position 2 with the remainder equatorial), although other forms can be found in certain plant phosphatidylinositols. Phosphatidylinositol is especially abundant in brain tissue, where it can amount to 10% of the phospholipids, but it is present in all tissues and cell types. There is usually less of it than of phosphatidylcholine, phosphatidylethanolamine and phosphatidylserine. In animal tissues, phosphatidylinositol is the primary source of the arachidonic acid required for biosynthesis of eicosanoids, including prostaglandins, via the action of the enzyme phospholipase A2. Phosphatidylinositol can be phosphorylated by a number of different kinases that place the phosphate moiety on positions 4 and 5 of the inositol ring, although position 3 can also be phosphorylated by a specific kinase. Seven different isomers are known, but the most important in both quantitative and biological terms are phosphatidylinositol 4-phosphate and phosphatidylinositol 4,5-bisphosphate. Phosphatidylinositol and the phosphatidylinositol phosphates are the main source of diacylglycerols that serve as signaling molecules, via the action of phospholipase C enzymes. 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. PIs composed exclusively of non-phosphorylated inositol exhibit a net charge of -1 at physiological pH. Molecules with phosphorylated inositol (such as PIP, PIP2, PIP3, etc.) are termed polyphosphoinositides. The polyphosphoinositides are important intracellular transducers of signals emanating from the plasma membrane. The synthesis of PI involves CDP-activated 1,2-diacylglycerol condensation with myo-inositol.

Structure

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

PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z))
  Mrv1652309132108262D          

 64 64  0  0  1  0            999 V2000
   -3.8021    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.7696    0.0000 P   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
    0.1678    1.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    1.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    2.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    2.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    2.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.3577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6117    0.7702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6117    1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8974    2.0073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1831    1.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1831    0.7702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5122    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0828    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0828   -0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3360    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0501    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7642    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5892    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3033    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0174    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8424    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5566    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2707    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9848    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6990    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4131    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0802   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9052   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6193   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3334   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1584   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8725   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5866   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4116   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1258   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8399   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5540   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2681   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9822   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  4  3  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9  4  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 12  1  1  0  0  0
 18 19  1  0  0  0  0
 18 13  1  6  0  0  0
 19 20  1  0  0  0  0
 19 16  1  1  0  0  0
 20 21  1  0  0  0  0
 20 15  1  6  0  0  0
 21 22  1  0  0  0  0
 21 14  1  6  0  0  0
 22  7  1  6  0  0  0
 23 24  2  0  0  0  0
 23 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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

HMDB0276798
     RDKit          3D
PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z))
142142  0  0  0  0  0  0  0  0999 V2000
   -5.5397    7.6219   -2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797    6.3879   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    6.0346   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266    4.8295    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    3.5794   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    3.2591   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    2.1781   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    1.0617   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3062   -0.1746   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -1.2813   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -1.4546    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -2.5999    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -3.6631    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -3.7648    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -3.9361    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -3.9217    1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -4.9665    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -4.5777   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -5.1185    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -3.5754   -1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -3.0431   -1.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5406   -1.5995   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -0.9217   -1.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    0.4105   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461    0.9172   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    1.1291   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    2.2669   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    2.0298    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    1.5426    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    2.5298    1.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    1.4398    3.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413    0.4668    2.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    1.1064    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.9506    5.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    1.7438    6.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891    2.8450    6.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    4.2063    6.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    4.7498    7.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    4.2158    7.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    4.8097    7.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    4.1363    6.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    2.6907    6.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.0777    5.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    2.6254    4.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    1.9889    3.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    0.4838    3.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -2.9649   -3.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -4.1805   -3.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -3.9195   -5.4392 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3851   -4.9848   -5.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -2.4157   -5.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -4.0533   -6.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -3.6603   -7.3634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3339   -4.7638   -8.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1611   -4.1828   -9.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -5.2607   -7.7621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2645   -6.4409   -7.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -4.3101   -6.8179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0392   -4.5966   -6.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -2.8674   -7.1547 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1726   -2.1157   -6.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -2.4902   -7.5296 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3584   -1.3736   -6.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363    7.2800   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    8.1894   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    8.2496   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396    5.5894   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0485    6.7447   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401    5.9507   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    6.8946    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067    5.0221    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    4.7275    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0027    2.8184    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354    3.8517   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    4.0216   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.9969   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.9295    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    1.3392    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763   -0.1565   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -2.1760   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -0.5813    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -1.5763   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -2.5206    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -4.5264    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -4.7405    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -2.9671    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -3.0614    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -4.8423    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -3.9967    2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -2.9365    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -5.9487    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -4.8603   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -3.5573   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141   -1.0958   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -1.6923    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    0.3706   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    1.5073   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.8820   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.0010   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    2.9593    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    1.2940    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    0.5553    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0945    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    2.4190    3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -0.3876    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -0.0043    3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    1.5878    3.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    0.1290    5.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    1.4584    7.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    2.6158    6.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    2.8050    5.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    4.9390    6.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    5.9006    7.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    3.1393    7.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    4.6218    8.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    5.9070    7.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    4.6737    6.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    2.4591    7.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042    2.1323    7.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.9810    5.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    2.2610    4.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081    2.4315    5.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    3.7151    4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    2.2489    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    2.3652    2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    0.1267    2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    0.2629    4.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -0.0080    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -2.2440   -3.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -2.4791   -3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755   -2.5069   -6.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530   -3.3414   -7.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -5.5544   -8.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -3.9467   -9.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -5.5564   -8.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -6.4346   -6.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -4.5416   -5.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -4.8099   -6.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -2.5551   -7.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -2.6241   -5.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -2.2547   -8.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -1.5254   -5.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 21 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 53  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  3 69  1  0
  3 70  1  0
  4 71  1  0
  4 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  0
  7 76  1  0
  8 77  1  0
  8 78  1  0
  9 79  1  0
 10 80  1  0
 11 81  1  0
 11 82  1  0
 12 83  1  0
 13 84  1  0
 14 85  1  0
 14 86  1  0
 15 87  1  0
 15 88  1  0
 16 89  1  0
 16 90  1  0
 17 91  1  0
 17 92  1  0
 21 93  1  1
 22 94  1  0
 22 95  1  0
 26 96  1  0
 26 97  1  0
 27 98  1  0
 27 99  1  0
 28100  1  0
 28101  1  0
 29102  1  0
 30103  1  0
 31104  1  0
 32105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 35109  1  0
 36110  1  0
 36111  1  0
 37112  1  0
 38113  1  0
 39114  1  0
 39115  1  0
 40116  1  0
 41117  1  0
 42118  1  0
 42119  1  0
 43120  1  0
 43121  1  0
 44122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 46126  1  0
 46127  1  0
 46128  1  0
 47129  1  0
 47130  1  0
 51131  1  0
 53132  1  6
 54133  1  6
 55134  1  0
 56135  1  6
 57136  1  0
 58137  1  1
 59138  1  0
 60139  1  6
 61140  1  0
 62141  1  6
 63142  1  0
M  END

PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z))
  Mrv1652309132108262D          

 64 64  0  0  1  0            999 V2000
   -3.8021    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.7696    0.0000 P   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
    0.1678    1.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    1.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    2.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    2.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    2.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.3577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6117    0.7702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6117    1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8974    2.0073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1831    1.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1831    0.7702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5122    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0828    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0828   -0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3360    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0501    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7642    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5892    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3033    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0174    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8424    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5566    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2707    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9848    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6990    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4131    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0802   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9052   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6193   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3334   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1584   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8725   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5866   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4116   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1258   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8399   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5540   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2681   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9822   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  4  3  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9  4  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 12  1  1  0  0  0
 18 19  1  0  0  0  0
 18 13  1  6  0  0  0
 19 20  1  0  0  0  0
 19 16  1  1  0  0  0
 20 21  1  0  0  0  0
 20 15  1  6  0  0  0
 21 22  1  0  0  0  0
 21 14  1  6  0  0  0
 22  7  1  6  0  0  0
 23 24  2  0  0  0  0
 23 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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0276798

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H79O15P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-41(51)61-37(36-60-63(57,58)62-47-45(55)43(53)42(52)44(54)46(47)56)35-59-40(50)34-30-32-39(49)38(48)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,20-23,26,28,37-39,42-49,52-56H,3-10,15-16,19,24-25,27,29-36H2,1-2H3,(H,57,58)/b13-11-,14-12-,18-17-,22-20-,23-21-,28-26-/t37-,38?,39?,42-,43-,44+,45-,46-,47-/m1/s1

> <INCHI_KEY>
FJNINNVVQVGWDT-HFSUPDFOSA-N

> <FORMULA>
C47H79O15P

> <MOLECULAR_WEIGHT>
915.108

> <EXACT_MASS>
914.515658842

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
100.86167415618206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
7.028315806

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.347416369909283

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552450368822

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1488895598285636

> <JCHEM_POLAR_SURFACE_AREA>
249.96999999999994

> <JCHEM_REFRACTIVITY>
247.90440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0276798
     RDKit          3D
PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z))
142142  0  0  0  0  0  0  0  0999 V2000
   -5.5397    7.6219   -2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797    6.3879   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    6.0346   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266    4.8295    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    3.5794   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    3.2591   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    2.1781   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    1.0617   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3062   -0.1746   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -1.2813   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -1.4546    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -2.5999    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -3.6631    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -3.7648    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -3.9361    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -3.9217    1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -4.9665    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -4.5777   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -5.1185    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -3.5754   -1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -3.0431   -1.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5406   -1.5995   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -0.9217   -1.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    0.4105   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461    0.9172   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    1.1291   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    2.2669   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    2.0298    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    1.5426    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    2.5298    1.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    1.4398    3.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413    0.4668    2.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    1.1064    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.9506    5.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    1.7438    6.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891    2.8450    6.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    4.2063    6.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    4.7498    7.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    4.2158    7.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    4.8097    7.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    4.1363    6.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    2.6907    6.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.0777    5.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    2.6254    4.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    1.9889    3.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    0.4838    3.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -2.9649   -3.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -4.1805   -3.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -3.9195   -5.4392 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3851   -4.9848   -5.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -2.4157   -5.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -4.0533   -6.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -3.6603   -7.3634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3339   -4.7638   -8.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1611   -4.1828   -9.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -5.2607   -7.7621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2645   -6.4409   -7.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -4.3101   -6.8179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0392   -4.5966   -6.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -2.8674   -7.1547 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1726   -2.1157   -6.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -2.4902   -7.5296 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3584   -1.3736   -6.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363    7.2800   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    8.1894   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    8.2496   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396    5.5894   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0485    6.7447   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401    5.9507   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    6.8946    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067    5.0221    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    4.7275    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0027    2.8184    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354    3.8517   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    4.0216   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.9969   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.9295    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    1.3392    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763   -0.1565   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -2.1760   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -0.5813    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -1.5763   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -2.5206    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -4.5264    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -4.7405    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -2.9671    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -3.0614    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -4.8423    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -3.9967    2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -2.9365    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -5.9487    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -4.8603   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -3.5573   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141   -1.0958   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -1.6923    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    0.3706   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    1.5073   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.8820   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.0010   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    2.9593    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    1.2940    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    0.5553    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0945    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    2.4190    3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -0.3876    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -0.0043    3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    1.5878    3.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    0.1290    5.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    1.4584    7.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    2.6158    6.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    2.8050    5.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    4.9390    6.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    5.9006    7.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    3.1393    7.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    4.6218    8.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    5.9070    7.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    4.6737    6.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    2.4591    7.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042    2.1323    7.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.9810    5.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    2.2610    4.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081    2.4315    5.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    3.7151    4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    2.2489    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    2.3652    2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    0.1267    2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    0.2629    4.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -0.0080    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -2.2440   -3.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -2.4791   -3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755   -2.5069   -6.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530   -3.3414   -7.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -5.5544   -8.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -3.9467   -9.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -5.5564   -8.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -6.4346   -6.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -4.5416   -5.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -4.8099   -6.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -2.5551   -7.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -2.6241   -5.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -2.2547   -8.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -1.5254   -5.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  6  7  2  0
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  9 10  2  0
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M  END

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z))     
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  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.114   1.440   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -3.677  -0.664   0.000  0.00  0.00           H+0
HETATM    6  O   UNK     0      -5.217  -0.664   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.879   0.671   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -0.458   1.437   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.313   2.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.225   2.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.539  -0.870   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.208   0.671   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.879   3.748   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.539   5.286   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.208   3.748   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.542   0.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.875   1.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.875   2.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.542   3.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.209   2.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.209   1.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.423   1.437   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.423   2.877   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.089   1.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.755   1.437   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -13.755   2.877   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -15.088  -0.775   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -16.421   1.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.294   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -20.627   1.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -21.960   0.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -24.833   1.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -26.166   0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -27.706   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -29.039   1.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -30.372   0.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -31.705   1.437   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -33.038   0.665   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -34.371   1.437   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.551  -1.434   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.551  -2.874   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.217  -1.434   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.883  -1.434   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -14.756  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -16.089  -1.434   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -17.422  -0.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -18.962  -0.662   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -20.295  -1.434   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -21.628  -0.662   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -23.168  -0.662   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -24.501  -1.434   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -25.834  -0.662   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -27.168  -1.434   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -28.501  -0.662   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -29.834  -1.434   0.000  0.00  0.00           C+0
CONECT    1   23    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5    6    4                                             
CONECT    4    3    9                                                       
CONECT    5    3                                                            
CONECT    6    3   46                                                       
CONECT    7    8   22                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8    4                                                       
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   17                                                            
CONECT   13   18                                                            
CONECT   14   21                                                            
CONECT   15   20                                                            
CONECT   16   19                                                            
CONECT   17   18   22   12                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   20   16                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   22   14                                                  
CONECT   22   17   21    7                                                  
CONECT   23    1   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46    6   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  128    0
END

COMPND    HMDB0276798
HETATM    1  C1  UNL     1      -5.540   7.622  -2.149  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.080   6.388  -1.413  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.075   6.035  -0.367  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.427   4.830   0.465  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.567   3.579  -0.402  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.365   3.259  -1.126  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.680   2.178  -1.036  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.085   1.062  -0.107  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.306  -0.175  -0.881  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.662  -1.281  -0.704  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.605  -1.455   0.318  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.041  -2.600   1.157  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.286  -3.663   1.290  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.985  -3.765   0.624  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.051  -3.936   1.779  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.422  -3.922   1.228  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.774  -4.966   0.219  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.202  -4.578  -0.196  1.00  0.00           C  
HETATM   19  O1  UNL     1       4.207  -5.119   0.275  1.00  0.00           O  
HETATM   20  O2  UNL     1       3.318  -3.575  -1.129  1.00  0.00           O  
HETATM   21  C19 UNL     1       4.501  -3.043  -1.637  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.541  -1.600  -1.080  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.375  -0.922  -1.489  1.00  0.00           O  
HETATM   24  C21 UNL     1       3.156   0.411  -1.090  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.046   0.917  -0.378  1.00  0.00           O  
HETATM   26  C22 UNL     1       1.962   1.129  -1.491  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.438   2.267  -0.739  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.880   2.030   0.605  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.829   1.543   1.639  1.00  0.00           C  
HETATM   30  O5  UNL     1       2.828   2.530   1.767  1.00  0.00           O  
HETATM   31  C26 UNL     1       1.098   1.440   3.006  1.00  0.00           C  
HETATM   32  O6  UNL     1       0.141   0.467   2.884  1.00  0.00           O  
HETATM   33  C27 UNL     1       2.113   1.106   4.044  1.00  0.00           C  
HETATM   34  C28 UNL     1       1.624   0.951   5.403  1.00  0.00           C  
HETATM   35  C29 UNL     1       1.988   1.744   6.402  1.00  0.00           C  
HETATM   36  C30 UNL     1       2.889   2.845   6.241  1.00  0.00           C  
HETATM   37  C31 UNL     1       2.575   4.206   6.579  1.00  0.00           C  
HETATM   38  C32 UNL     1       1.586   4.750   7.151  1.00  0.00           C  
HETATM   39  C33 UNL     1       0.338   4.216   7.723  1.00  0.00           C  
HETATM   40  C34 UNL     1      -0.832   4.810   7.075  1.00  0.00           C  
HETATM   41  C35 UNL     1      -1.813   4.136   6.568  1.00  0.00           C  
HETATM   42  C36 UNL     1      -1.912   2.691   6.564  1.00  0.00           C  
HETATM   43  C37 UNL     1      -2.057   2.078   5.205  1.00  0.00           C  
HETATM   44  C38 UNL     1      -3.350   2.625   4.593  1.00  0.00           C  
HETATM   45  C39 UNL     1      -3.589   1.989   3.233  1.00  0.00           C  
HETATM   46  C40 UNL     1      -3.716   0.484   3.372  1.00  0.00           C  
HETATM   47  C41 UNL     1       4.536  -2.965  -3.135  1.00  0.00           C  
HETATM   48  O7  UNL     1       4.405  -4.181  -3.756  1.00  0.00           O  
HETATM   49  P1  UNL     1       4.468  -3.920  -5.439  1.00  0.00           P  
HETATM   50  O8  UNL     1       5.385  -4.985  -5.999  1.00  0.00           O  
HETATM   51  O9  UNL     1       5.141  -2.416  -5.810  1.00  0.00           O  
HETATM   52  O10 UNL     1       2.907  -4.053  -6.036  1.00  0.00           O  
HETATM   53  C42 UNL     1       2.878  -3.660  -7.363  1.00  0.00           C  
HETATM   54  C43 UNL     1       2.334  -4.764  -8.264  1.00  0.00           C  
HETATM   55  O11 UNL     1       2.161  -4.183  -9.533  1.00  0.00           O  
HETATM   56  C44 UNL     1       1.019  -5.261  -7.762  1.00  0.00           C  
HETATM   57  O12 UNL     1       1.264  -6.441  -7.029  1.00  0.00           O  
HETATM   58  C45 UNL     1       0.324  -4.310  -6.818  1.00  0.00           C  
HETATM   59  O13 UNL     1      -1.039  -4.597  -6.885  1.00  0.00           O  
HETATM   60  C46 UNL     1       0.510  -2.867  -7.155  1.00  0.00           C  
HETATM   61  O14 UNL     1       0.173  -2.116  -6.015  1.00  0.00           O  
HETATM   62  C47 UNL     1       1.915  -2.490  -7.530  1.00  0.00           C  
HETATM   63  O15 UNL     1       2.358  -1.374  -6.850  1.00  0.00           O  
HETATM   64  H1  UNL     1      -4.836   7.280  -2.964  1.00  0.00           H  
HETATM   65  H2  UNL     1      -6.335   8.189  -2.639  1.00  0.00           H  
HETATM   66  H3  UNL     1      -4.923   8.250  -1.478  1.00  0.00           H  
HETATM   67  H4  UNL     1      -6.340   5.589  -2.108  1.00  0.00           H  
HETATM   68  H5  UNL     1      -7.048   6.745  -0.955  1.00  0.00           H  
HETATM   69  H6  UNL     1      -4.040   5.951  -0.794  1.00  0.00           H  
HETATM   70  H7  UNL     1      -5.025   6.895   0.347  1.00  0.00           H  
HETATM   71  H8  UNL     1      -6.407   5.022   0.946  1.00  0.00           H  
HETATM   72  H9  UNL     1      -4.680   4.728   1.259  1.00  0.00           H  
HETATM   73  H10 UNL     1      -6.003   2.818   0.250  1.00  0.00           H  
HETATM   74  H11 UNL     1      -6.435   3.852  -1.099  1.00  0.00           H  
HETATM   75  H12 UNL     1      -3.985   4.022  -1.841  1.00  0.00           H  
HETATM   76  H13 UNL     1      -2.766   1.997  -1.620  1.00  0.00           H  
HETATM   77  H14 UNL     1      -3.160   0.930   0.518  1.00  0.00           H  
HETATM   78  H15 UNL     1      -4.940   1.339   0.502  1.00  0.00           H  
HETATM   79  H16 UNL     1      -5.076  -0.157  -1.668  1.00  0.00           H  
HETATM   80  H17 UNL     1      -3.872  -2.176  -1.324  1.00  0.00           H  
HETATM   81  H18 UNL     1      -2.453  -0.581   0.995  1.00  0.00           H  
HETATM   82  H19 UNL     1      -1.635  -1.576  -0.191  1.00  0.00           H  
HETATM   83  H20 UNL     1      -4.001  -2.521   1.647  1.00  0.00           H  
HETATM   84  H21 UNL     1      -2.618  -4.526   1.918  1.00  0.00           H  
HETATM   85  H22 UNL     1      -0.900  -4.741   0.041  1.00  0.00           H  
HETATM   86  H23 UNL     1      -0.601  -2.967   0.037  1.00  0.00           H  
HETATM   87  H24 UNL     1      -0.091  -3.061   2.434  1.00  0.00           H  
HETATM   88  H25 UNL     1      -0.179  -4.842   2.350  1.00  0.00           H  
HETATM   89  H26 UNL     1       2.125  -3.997   2.112  1.00  0.00           H  
HETATM   90  H27 UNL     1       1.666  -2.937   0.774  1.00  0.00           H  
HETATM   91  H28 UNL     1       1.774  -5.949   0.689  1.00  0.00           H  
HETATM   92  H29 UNL     1       1.093  -4.860  -0.649  1.00  0.00           H  
HETATM   93  H30 UNL     1       5.364  -3.557  -1.177  1.00  0.00           H  
HETATM   94  H31 UNL     1       5.414  -1.096  -1.502  1.00  0.00           H  
HETATM   95  H32 UNL     1       4.658  -1.692   0.004  1.00  0.00           H  
HETATM   96  H33 UNL     1       1.115   0.371  -1.710  1.00  0.00           H  
HETATM   97  H34 UNL     1       2.165   1.507  -2.565  1.00  0.00           H  
HETATM   98  H35 UNL     1       0.723   2.882  -1.381  1.00  0.00           H  
HETATM   99  H36 UNL     1       2.303   3.001  -0.593  1.00  0.00           H  
HETATM  100  H37 UNL     1       0.346   2.959   1.003  1.00  0.00           H  
HETATM  101  H38 UNL     1       0.003   1.294   0.510  1.00  0.00           H  
HETATM  102  H39 UNL     1       2.212   0.555   1.394  1.00  0.00           H  
HETATM  103  H40 UNL     1       3.650   2.094   2.037  1.00  0.00           H  
HETATM  104  H41 UNL     1       0.604   2.419   3.168  1.00  0.00           H  
HETATM  105  H42 UNL     1       0.451  -0.388   2.544  1.00  0.00           H  
HETATM  106  H43 UNL     1       2.402  -0.004   3.749  1.00  0.00           H  
HETATM  107  H44 UNL     1       3.083   1.588   3.891  1.00  0.00           H  
HETATM  108  H45 UNL     1       0.908   0.129   5.627  1.00  0.00           H  
HETATM  109  H46 UNL     1       1.574   1.458   7.387  1.00  0.00           H  
HETATM  110  H47 UNL     1       3.876   2.616   6.818  1.00  0.00           H  
HETATM  111  H48 UNL     1       3.296   2.805   5.173  1.00  0.00           H  
HETATM  112  H49 UNL     1       3.400   4.939   6.257  1.00  0.00           H  
HETATM  113  H50 UNL     1       1.648   5.901   7.258  1.00  0.00           H  
HETATM  114  H51 UNL     1       0.294   3.139   7.841  1.00  0.00           H  
HETATM  115  H52 UNL     1       0.360   4.622   8.814  1.00  0.00           H  
HETATM  116  H53 UNL     1      -0.860   5.907   7.027  1.00  0.00           H  
HETATM  117  H54 UNL     1      -2.680   4.674   6.089  1.00  0.00           H  
HETATM  118  H55 UNL     1      -2.919   2.459   7.077  1.00  0.00           H  
HETATM  119  H56 UNL     1      -1.204   2.132   7.208  1.00  0.00           H  
HETATM  120  H57 UNL     1      -2.230   0.981   5.367  1.00  0.00           H  
HETATM  121  H58 UNL     1      -1.223   2.261   4.541  1.00  0.00           H  
HETATM  122  H59 UNL     1      -4.208   2.431   5.252  1.00  0.00           H  
HETATM  123  H60 UNL     1      -3.265   3.715   4.433  1.00  0.00           H  
HETATM  124  H61 UNL     1      -2.805   2.249   2.523  1.00  0.00           H  
HETATM  125  H62 UNL     1      -4.560   2.365   2.857  1.00  0.00           H  
HETATM  126  H63 UNL     1      -4.407   0.127   2.599  1.00  0.00           H  
HETATM  127  H64 UNL     1      -4.205   0.263   4.351  1.00  0.00           H  
HETATM  128  H65 UNL     1      -2.750  -0.008   3.267  1.00  0.00           H  
HETATM  129  H66 UNL     1       3.735  -2.244  -3.449  1.00  0.00           H  
HETATM  130  H67 UNL     1       5.498  -2.479  -3.427  1.00  0.00           H  
HETATM  131  H68 UNL     1       6.075  -2.507  -6.100  1.00  0.00           H  
HETATM  132  H69 UNL     1       3.853  -3.341  -7.747  1.00  0.00           H  
HETATM  133  H70 UNL     1       3.101  -5.554  -8.397  1.00  0.00           H  
HETATM  134  H71 UNL     1       1.217  -3.947  -9.624  1.00  0.00           H  
HETATM  135  H72 UNL     1       0.363  -5.556  -8.619  1.00  0.00           H  
HETATM  136  H73 UNL     1       2.185  -6.435  -6.658  1.00  0.00           H  
HETATM  137  H74 UNL     1       0.636  -4.542  -5.758  1.00  0.00           H  
HETATM  138  H75 UNL     1      -1.424  -4.810  -6.006  1.00  0.00           H  
HETATM  139  H76 UNL     1      -0.225  -2.555  -7.949  1.00  0.00           H  
HETATM  140  H77 UNL     1       0.339  -2.624  -5.194  1.00  0.00           H  
HETATM  141  H78 UNL     1       1.905  -2.255  -8.618  1.00  0.00           H  
HETATM  142  H79 UNL     1       2.243  -1.525  -5.887  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7    7   75
CONECT    7    8   76
CONECT    8    9   77   78
CONECT    9   10   10   79
CONECT   10   11   80
CONECT   11   12   81   82
CONECT   12   13   13   83
CONECT   13   14   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   89   90
CONECT   17   18   91   92
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   47   93
CONECT   22   23   94   95
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   96   97
CONECT   27   28   98   99
CONECT   28   29  100  101
CONECT   29   30   31  102
CONECT   30  103
CONECT   31   32   33  104
CONECT   32  105
CONECT   33   34  106  107
CONECT   34   35   35  108
CONECT   35   36  109
CONECT   36   37  110  111
CONECT   37   38   38  112
CONECT   38   39  113
CONECT   39   40  114  115
CONECT   40   41   41  116
CONECT   41   42  117
CONECT   42   43  118  119
CONECT   43   44  120  121
CONECT   44   45  122  123
CONECT   45   46  124  125
CONECT   46  126  127  128
CONECT   47   48  129  130
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  131
CONECT   52   53
CONECT   53   54   62  132
CONECT   54   55   56  133
CONECT   55  134
CONECT   56   57   58  135
CONECT   57  136
CONECT   58   59   60  137
CONECT   59  138
CONECT   60   61   62  139
CONECT   61  140
CONECT   62   63  141
CONECT   63  142
END

HMDB0276798
     RDKit          3D
PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z))
142142  0  0  0  0  0  0  0  0999 V2000
   -5.5397    7.6219   -2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797    6.3879   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    6.0346   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266    4.8295    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    3.5794   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    3.2591   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    2.1781   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    1.0617   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3062   -0.1746   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -1.2813   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -1.4546    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -2.5999    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -3.6631    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -3.7648    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -3.9361    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -3.9217    1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -4.9665    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -4.5777   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -5.1185    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -3.5754   -1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -3.0431   -1.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5406   -1.5995   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -0.9217   -1.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    0.4105   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461    0.9172   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    1.1291   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    2.2669   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    2.0298    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    1.5426    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    2.5298    1.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    1.4398    3.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413    0.4668    2.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    1.1064    4.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.9506    5.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    1.7438    6.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891    2.8450    6.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    4.2063    6.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    4.7498    7.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    4.2158    7.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    4.8097    7.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    4.1363    6.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    2.6907    6.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.0777    5.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    2.6254    4.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    1.9889    3.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    0.4838    3.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -2.9649   -3.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -4.1805   -3.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -3.9195   -5.4392 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3851   -4.9848   -5.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -2.4157   -5.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -4.0533   -6.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -3.6603   -7.3634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3339   -4.7638   -8.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1611   -4.1828   -9.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -5.2607   -7.7621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2645   -6.4409   -7.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -4.3101   -6.8179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0392   -4.5966   -6.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -2.8674   -7.1547 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1726   -2.1157   -6.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -2.4902   -7.5296 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3584   -1.3736   -6.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363    7.2800   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    8.1894   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    8.2496   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396    5.5894   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0485    6.7447   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401    5.9507   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    6.8946    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067    5.0221    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    4.7275    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0027    2.8184    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354    3.8517   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    4.0216   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.9969   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.9295    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    1.3392    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763   -0.1565   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -2.1760   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -0.5813    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -1.5763   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -2.5206    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -4.5264    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -4.7405    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -2.9671    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -3.0614    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -4.8423    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -3.9967    2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -2.9365    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -5.9487    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -4.8603   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -3.5573   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141   -1.0958   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -1.6923    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    0.3706   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    1.5073   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.8820   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.0010   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    2.9593    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    1.2940    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    0.5553    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0945    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    2.4190    3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -0.3876    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -0.0043    3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    1.5878    3.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    0.1290    5.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    1.4584    7.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    2.6158    6.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    2.8050    5.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    4.9390    6.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    5.9006    7.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    3.1393    7.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    4.6218    8.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    5.9070    7.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    4.6737    6.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    2.4591    7.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042    2.1323    7.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.9810    5.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    2.2610    4.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081    2.4315    5.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    3.7151    4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    2.2489    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    2.3652    2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    0.1267    2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    0.2629    4.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -0.0080    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -2.2440   -3.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -2.4791   -3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755   -2.5069   -6.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530   -3.3414   -7.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -5.5544   -8.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -3.9467   -9.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -5.5564   -8.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -6.4346   -6.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -4.5416   -5.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -4.8099   -6.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -2.5551   -7.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -2.6241   -5.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -2.2547   -8.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -1.5254   -5.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R)-3-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinate	Generator

Chemical Formula

C₄₇H₇₉O₁₅P

Average Molecular Weight

915.108

Monoisotopic Molecular Weight

914.515658842

IUPAC Name

[(2R)-3-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

Traditional Name

(2R)-3-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C47H79O15P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-41(51)61-37(36-60-63(57,58)62-47-45(55)43(53)42(52)44(54)46(47)56)35-59-40(50)34-30-32-39(49)38(48)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,20-23,26,28,37-39,42-49,52-56H,3-10,15-16,19,24-25,27,29-36H2,1-2H3,(H,57,58)/b13-11-,14-12-,18-17-,22-20-,23-21-,28-26-/t37-,38?,39?,42-,43-,44+,45-,46-,47-/m1/s1

InChI Key

FJNINNVVQVGWDT-HFSUPDFOSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (PMID: 20519312)

golgi apparatus membrane (PMID: 20519312)
cell membrane (PMID: 20519312)

Cell

All cells and tissues (HMDB: HMDB0276798)

Process

Naturally occurring process

Apoptosis (PMID: 11042212)

Role

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	5.76	ALOGPS
logP	7.03	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.97 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	247.9 m³·mol⁻¹	ChemAxon
Polarizability	100.86 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]+	301.448	32859911
AllCCS	[M+H-H2O]+	301.778	32859911
AllCCS	[M+Na]+	301.0	32859911
AllCCS	[M+NH4]+	301.105	32859911
AllCCS	[M-H]-	297.163	32859911
AllCCS	[M+Na-2H]-	304.364	32859911
AllCCS	[M+HCOO]-	312.224	32859911
DeepCCS	[M+H]+	277.619	30932474
DeepCCS	[M-H]-	275.937	30932474
DeepCCS	[M-2H]-	309.968	30932474
DeepCCS	[M+Na]+	283.776	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)) 10V, Negative-QTOF	splash10-03di-0000000009-b790ca31490b212449c1	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)) 20V, Negative-QTOF	splash10-03di-0000000009-b790ca31490b212449c1	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)) 40V, Negative-QTOF	splash10-0wdi-0060907001-1fde624feb9586b8235c	2021-09-28	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

Not Available

Showing metabocard for PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)) (HMDB0276798)

MOL for HMDB0276798 (PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)))

3D MOL for HMDB0276798 (PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)))

3D SDF for HMDB0276798 (PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)))

3D-SDF for HMDB0276798 (PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)))

PDB for HMDB0276798 (PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)))

3D PDB for HMDB0276798 (PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)))

SMILES for HMDB0276798 (PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)))

INCHI for HMDB0276798 (PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)))

Structure for HMDB0276798 (PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)))

3D Structure for HMDB0276798 (PI(20:3(8Z,11Z,14Z)-2OH(5,6)/18:3(6Z,9Z,12Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra