NP-MRD: Showing NP-Card for PGP(18:2(9Z,12Z)/20:1(13Z)) (NP0122555)

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Record Information

Version

2.0

Created at

2022-05-12 08:59:08 UTC

Updated at

2022-05-12 08:59:08 UTC

NP-MRD ID

NP0122555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

PGP(18:2(9Z,12Z)/20:1(13Z))

Description

PGP(18:2(9Z,12Z)/20:1(13Z)) belongs to the class of glycerophosphoglycerophosphates, also called phosphatidylglycerophosphates (PGPs). These lipids contain a common glycerophosphate skeleton linked to at least one fatty acyl chain and a glycero-3-phosphate moiety. As is the case with diacylglycerols, phosphatidylglycerophosphates can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PGP(18:2(9Z,12Z)/20:1(13Z)), in particular, consists of one 9Z,12Z-octadecadienoyl chain to the C-1 atom, and one 13Z-eicosenoyl to the C-2 atom. In E. Coli, PGPs can be found in the cytoplasmic membrane. The are synthesized by the addition of glycerol 3-phosphate to a CDP-diacylglycerol. In turn, PGPs are dephosphorylated to Phosphatidylglycerols (PGs) by the enzyme Phosphatidylglycerophosphatase.

Structure

MOL 3D MOL SDF PDB SMILES InChI

PGP(18:2(9Z,12Z)/20:1(13Z))
  Mrv1652303312000012D          

 61 60  0  0  0  0            999 V2000
    2.7849    0.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0919    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    0.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.3437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9275   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    0.6481    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    1.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    0.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.5557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    1.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7695    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    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    0.7695    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
  -10.2251    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0501    0.7695    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
  -12.4784    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3034    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0175    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7316    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4457    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1598    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8740    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3926   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5350   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2491   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9632   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6773   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3915   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1056   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9306   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6447   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3588   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0729   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7871   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5012   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2153   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 22  1  0  0  0  0
  2  6  1  6  0  0  0
  2  5  1  1  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 41  6  1  0  0  0  0
 13  8  1  0  0  0  0
 11 16  1  1  0  0  0
 11  1  1  6  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 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  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

     RDKit          3D

141140  0  0  0  0  0  0  0  0999 V2000
    2.3022    4.1715   -3.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    2.6834   -3.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    1.8876   -3.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    0.4057   -3.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.1547   -4.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.6053   -3.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -2.2109   -3.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -1.5545   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.8109   -3.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -2.5798   -3.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -3.4301   -4.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -3.1631   -6.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -1.8275   -6.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -0.6935   -6.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    0.6151   -7.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017    1.7956   -6.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    2.0389   -5.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    3.2562   -4.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335    4.0479   -5.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    3.4791   -3.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2707    4.6095   -2.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240    4.5140   -1.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7449    4.3864   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    4.3107    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    4.1740    0.9402 P   0  0  2  0  0  5  0  0  0  0  0  0
   -0.2590    5.3011    0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    2.6530    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388    4.3173    2.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    3.2360    3.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    3.4587    4.6607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3985    3.5315    5.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    2.2768    5.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532    2.4805    6.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    1.1826    7.5107 P   0  0  1  0  0  5  0  0  0  0  0  0
    2.7589    1.1510    7.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    1.3048    9.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -0.2607    6.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233    3.3674   -0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077    3.5473    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309    4.7412    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7335    2.5008    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0631    1.5982    1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618    0.8600    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102   -0.0938    1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    0.5213    3.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -0.5220    3.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -1.2979    3.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -2.3326    3.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -3.1249    3.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -2.2695    2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -3.1472    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -2.2478    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -2.3222    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -3.3244    2.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -2.6882    3.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728   -1.8013    2.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824   -2.5429    1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7233   -1.5003    1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3324   -0.9429    2.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    4.8117   -2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    4.4306   -4.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    4.4255   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363    2.5770   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    2.4289   -3.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    2.2900   -3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    2.0866   -5.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -0.1071   -4.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    0.2538   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.0167   -5.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    0.4101   -3.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -2.2426   -4.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -3.3020   -3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -1.8354   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -0.4343   -2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -1.2065   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612   -2.5425   -3.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -3.4243   -4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -4.5397   -4.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -3.3327   -6.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -3.9905   -6.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -1.5820   -6.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -1.8670   -8.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -0.8564   -6.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -0.5279   -5.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    0.5451   -8.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    0.7863   -6.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    2.6901   -7.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    1.7422   -6.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    2.2434   -4.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    1.1815   -4.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992    5.5084   -3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2891    4.6721   -3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485    5.4242   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    5.2676   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    3.4241   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

PGP(18:2(9Z,12Z)/20:1(13Z))
  Mrv1652303312000012D          

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M  END
> <DATABASE_ID>
NP0122555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H82O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12-15,18,21,41-42,45H,3-11,16-17,19-20,22-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b14-12-,15-13-,21-18-/t41-,42+/m0/s1

> <INCHI_KEY>
VLBMAVFSSYHJTF-OUHBDKLJSA-N

> <FORMULA>
C44H82O13P2

> <MOLECULAR_WEIGHT>
881.075

> <EXACT_MASS>
880.523066696

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
101.06210507263155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
12.395132508

> <ALOGPS_LOGS>
-6.29

> <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>
195.34999999999997

> <JCHEM_REFRACTIVITY>
237.13760000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PGP(18:2(9Z,12Z)/20:1(13Z))                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAR-20         0                                  
HETATM    1  H   UNK     0       5.198   1.798   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -4.446   0.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.772   1.436   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    5  H   UNK     0      -3.680  -0.652   0.000  0.00  0.00           H+0
HETATM    6  O   UNK     0      -5.212  -0.652   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.120   1.439   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.794   0.673   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.487   0.642   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.813  -0.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.139   0.642   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.465  -0.124   0.000  0.00  0.00           C+0
HETATM   13  P   UNK     0       0.092   1.210   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -0.583   0.039   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.092   2.605   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.511   1.729   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.791   0.641   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       8.269   1.037   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       8.269   2.568   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.748   0.641   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.504  -0.289   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.423   2.877   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -19.087   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -20.627   1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -21.960   0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -23.293   1.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -24.833   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -26.166   0.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -27.499   1.436   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -28.832   0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -30.165   1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -31.498   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.601  -1.436   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.601  -2.876   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.934  -0.665   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.267  -1.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.600  -0.665   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.933  -1.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.266  -0.665   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.599  -1.436   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.932  -0.665   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.265  -1.436   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.598  -0.665   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -19.931  -1.436   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -21.264  -0.665   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -22.597  -1.436   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -24.137  -1.436   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -25.470  -0.665   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -26.803  -1.436   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -28.136  -0.665   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -29.469  -1.436   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -30.802  -0.665   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -32.135  -1.436   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2    3    6    5    7                                             
CONECT    3    2    4                                                       
CONECT    4    3   22                                                       
CONECT    5    2                                                            
CONECT    6    2   41                                                       
CONECT    7    2    8                                                       
CONECT    8    7   13                                                       
CONECT    9   10   13                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16    1                                             
CONECT   12   11   17                                                       
CONECT   13    9   14   15    8                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    4   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
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                                                            
CONECT   41    6   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   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                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

View in JSmol

Synonyms

Value	Source
[(2S)-2-Hydroxy-3-({hydroxy[(2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonate	Generator

Chemical Formula

C₄₄H₈₂O₁₃P₂

Average Mass

881.0750 Da

Monoisotopic Mass

880.52307 Da

IUPAC Name

[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

Traditional Name

(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]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)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C44H82O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12-15,18,21,41-42,45H,3-11,16-17,19-20,22-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b14-12-,15-13-,21-18-/t41-,42+/m0/s1

InChI Key

VLBMAVFSSYHJTF-OUHBDKLJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	7.79	ALOGPS
logP	12.4	ChemAxon
logS	-6.3	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	237.14 m³·mol⁻¹	ChemAxon
Polarizability	101.06 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for PGP(18:2(9Z,12Z)/20:1(13Z)) (NP0122555)

MOL for NP0122555 (PGP(18:2(9Z,12Z)/20:1(13Z)))

3D MOL for NP0122555 (PGP(18:2(9Z,12Z)/20:1(13Z)))

3D SDF for NP0122555 (PGP(18:2(9Z,12Z)/20:1(13Z)))

3D-SDF for NP0122555 (PGP(18:2(9Z,12Z)/20:1(13Z)))

PDB for NP0122555 (PGP(18:2(9Z,12Z)/20:1(13Z)))

3D PDB for NP0122555 (PGP(18:2(9Z,12Z)/20:1(13Z)))

SMILES for NP0122555 (PGP(18:2(9Z,12Z)/20:1(13Z)))

INCHI for NP0122555 (PGP(18:2(9Z,12Z)/20:1(13Z)))

Structure for NP0122555 (PGP(18:2(9Z,12Z)/20:1(13Z)))

3D Structure for NP0122555 (PGP(18:2(9Z,12Z)/20:1(13Z)))