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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 08:26:59 UTC

Update Date

2022-11-30 19:26:39 UTC

HMDB ID

HMDB0116544

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PGP(i-12:0/i-20:0)

Description

PGP(i-12:0/i-20:0) is a phosphatidylglycerophosphate (PGP). It is a glycerophospholipid in which a phosphoglycerol moiety occupies a glycerol substitution site followed by another phosphate moiety. Phosphatidylglycerolphosphate is present at a level of 1-2% in most animal tissues, but it can be the second most abundant phospholipid in lung surfactant (up to 11% of the total). It is well established that the concentration of phosphatidylglycerolphosphate increases during fetal development. Phosphatidylglycerolphosphate may be present in animal tissues merely as a precursor for cardiolipin synthesis. 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. Fatty acids containing 16, 18 and 20 carbons are the most common. PGP(i-12:0/i-20:0), in particular, consists of one chain of isododecanoic acid at the C-1 position and one chain of isoeicosanoic acid at the C-2 position. They are synthesized by the addition of glycerol 3-phosphate to a CDP-diacylglycerol. In turn, PGPs are dephosphorylated to phosphatidylglycerols (PGs). 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.

Structure

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

PGP(i-12:0/i-20:0)
  Mrv1652309171703162D          

 55 54  0  0  1  0            999 V2000
    2.7850    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
   -3.0920    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -0.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    0.7709    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
    2.9276   -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    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    0.5557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    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
   -4.5123    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3688    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0829    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7971    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5112    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2254    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9395    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6536    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6536   -0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3928   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1069   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8210   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5352   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2493   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9635   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6776   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3918   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1059   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8200   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5341   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2483   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9624   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6766   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3907   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3907    0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  1  0  0  0
  3  4  1  0  0  0  0
  4 22  1  0  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
 11 16  1  0  0  0  0
 11  1  1  6  0  0  0
 12 11  1  0  0  0  0
 12 17  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
 13  8  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  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35  6  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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
 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
 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
 53 55  1  0  0  0  0
M  END

HMDB0116544
     RDKit          3D
PGP(i-12:0/i-20:0)
129128  0  0  0  0  0  0  0  0999 V2000
    2.3077   -3.0621    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -4.5235    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -5.2082    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -5.2520   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -5.4121   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -4.3790   -2.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -3.3218   -2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -3.8007   -2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -2.5692   -2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173   -2.9401   -1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -1.6446   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -2.0021   -1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.7969   -1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -0.0843   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8976    1.1249    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    1.7849    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227    2.3007    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    3.3954    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    3.8887    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    2.8911   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    1.7993   -0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    3.0591    0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711    2.0736   -0.3254 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5618    1.3635    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    2.1767    1.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    1.5756    2.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.3038    2.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003    2.2127    3.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    3.1914    4.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    2.7823    5.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    2.4642    4.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    2.0537    5.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    0.7870    6.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    0.3563    7.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.9257    8.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810   -0.7811    8.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -2.0737    9.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    0.3587    9.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    2.5768   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    3.0000   -2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    3.5907   -3.6212 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.0744    5.1154   -3.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    3.1950   -3.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    3.0429   -5.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    3.1243   -5.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    2.6685   -6.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7280    1.3696   -7.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    2.8798   -7.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    2.5462   -8.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    2.7771   -9.0502 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5630    1.4079   -9.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    3.6689  -10.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    3.4905   -7.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -2.5740   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -2.8896    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -2.5689    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -4.6406    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -6.2500    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -4.5571    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -5.2159    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -4.8148   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -6.2938    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -6.1320   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -6.1632   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -4.8477   -3.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271   -3.8385   -2.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -2.8715   -3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -2.4291   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -4.3159   -3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -4.4281   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -1.8467   -2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -2.0550   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -3.4819   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963   -3.5145   -2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -0.9791   -2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -1.1455   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879   -2.5125   -2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   -2.7280   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -0.1409   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886   -1.2017   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    0.2053   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174   -0.7809    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9343    1.8515   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9231    0.7498    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    1.1112    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1105    2.6786    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067    1.4920    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    2.7862    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    3.0928   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754    4.2500    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    4.7451   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    4.2893    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    1.2565   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    0.6600    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    0.6682    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    1.3893    4.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    2.6346    3.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    3.4806    5.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    4.1875    4.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    3.6494    6.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    1.9324    6.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    3.4364    4.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773    1.7707    4.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

PGP(i-12:0/i-20:0)
  Mrv1652309171703162D          

 55 54  0  0  1  0            999 V2000
    2.7850    0.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0829    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35  6  1  0  0  0  0
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 38 39  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0116544

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H76O13P2/c1-33(2)25-21-17-13-11-9-7-5-6-8-10-12-14-20-24-28-38(41)51-36(31-47-37(40)27-23-19-16-15-18-22-26-34(3)4)32-50-53(45,46)49-30-35(39)29-48-52(42,43)44/h33-36,39H,5-32H2,1-4H3,(H,45,46)(H2,42,43,44)/t35-,36+/m0/s1

> <INCHI_KEY>
SRSRAJUJYRDXMK-MPQUPPDSSA-N

> <FORMULA>
C38H76O13P2

> <MOLECULAR_WEIGHT>
802.961

> <EXACT_MASS>
802.476116503

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
92.7141228562538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(18-methylnonadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
10.498386350666667

> <ALOGPS_LOGS>
-5.94

> <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>
206.077

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(18-methylnonadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116544
     RDKit          3D
PGP(i-12:0/i-20:0)
129128  0  0  0  0  0  0  0  0999 V2000
    2.3077   -3.0621    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2742   -5.2082    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -5.2520   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -5.4121   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -4.3790   -2.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -3.3218   -2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -3.8007   -2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -2.5692   -2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 17-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PGP(i-12:0/i-20:0)                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-17         0                                  
HETATM    1  H   UNK     0       5.199   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   1.437   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      -5.213  -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       8.270   1.037   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       8.270   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   1.437   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   1.437   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   1.437   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   1.437   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   1.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -20.420   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -21.753   1.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -21.753  -0.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.601  -1.436   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.601  -2.876   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.934  -0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.267  -1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.600  -0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.933  -1.436   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.266  -0.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.599  -1.436   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.932  -0.665   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.265  -1.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.598  -0.665   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -19.931  -1.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -21.265  -0.665   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -22.598  -1.436   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -23.931  -0.665   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -25.264  -1.436   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -26.597  -0.665   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -27.930  -1.436   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -29.263  -0.665   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -30.596  -1.436   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -30.596   0.104   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   35                                                       
CONECT    7    2    8                                                       
CONECT    8    7   13                                                       
CONECT    9   10   13                                                       
CONECT   10    9   11                                                       
CONECT   11   10   16    1   12                                             
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   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    6   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

COMPND    HMDB0116544
HETATM    1  C1  UNL     1       2.308  -3.062   0.571  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.564  -4.524   0.718  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.274  -5.208   1.183  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.222  -5.252  -0.371  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.694  -5.412  -1.712  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.420  -4.379  -2.688  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.426  -3.322  -2.536  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.003  -3.801  -2.323  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.858  -2.569  -2.161  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.317  -2.940  -1.966  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.123  -1.645  -1.770  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.566  -2.002  -1.588  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.460  -0.797  -1.349  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.032  -0.084  -0.089  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.898   1.125   0.224  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.435   1.785   1.505  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.023   2.301   1.458  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.836   3.395   0.423  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.418   3.889   0.392  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.425   2.891  -0.009  1.00  0.00           C  
HETATM   21  O1  UNL     1      -1.810   1.799  -0.483  1.00  0.00           O  
HETATM   22  O2  UNL     1      -0.051   3.059   0.096  1.00  0.00           O  
HETATM   23  C21 UNL     1       0.871   2.074  -0.325  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.562   1.363   0.814  1.00  0.00           C  
HETATM   25  O3  UNL     1       2.312   2.177   1.654  1.00  0.00           O  
HETATM   26  C23 UNL     1       2.971   1.576   2.720  1.00  0.00           C  
HETATM   27  O4  UNL     1       2.800   0.304   2.805  1.00  0.00           O  
HETATM   28  C24 UNL     1       3.800   2.213   3.709  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.243   3.191   4.655  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.138   2.782   5.560  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.884   2.464   4.844  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.259   2.054   5.759  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.124   0.787   6.486  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.995   0.356   7.418  1.00  0.00           C  
HETATM   35  C31 UNL     1      -0.669  -0.926   8.126  1.00  0.00           C  
HETATM   36  C32 UNL     1       0.581  -0.781   8.939  1.00  0.00           C  
HETATM   37  C33 UNL     1       0.921  -2.074   9.674  1.00  0.00           C  
HETATM   38  C34 UNL     1       0.519   0.359   9.917  1.00  0.00           C  
HETATM   39  C35 UNL     1       1.817   2.577  -1.356  1.00  0.00           C  
HETATM   40  O5  UNL     1       1.094   3.000  -2.483  1.00  0.00           O  
HETATM   41  P1  UNL     1       2.195   3.591  -3.621  1.00  0.00           P  
HETATM   42  O6  UNL     1       2.074   5.115  -3.633  1.00  0.00           O  
HETATM   43  O7  UNL     1       3.795   3.195  -3.145  1.00  0.00           O  
HETATM   44  O8  UNL     1       1.928   3.043  -5.176  1.00  0.00           O  
HETATM   45  C36 UNL     1       0.571   3.124  -5.476  1.00  0.00           C  
HETATM   46  C37 UNL     1       0.312   2.669  -6.898  1.00  0.00           C  
HETATM   47  O9  UNL     1       0.728   1.370  -7.046  1.00  0.00           O  
HETATM   48  C38 UNL     1      -1.118   2.880  -7.265  1.00  0.00           C  
HETATM   49  O10 UNL     1      -1.342   2.546  -8.610  1.00  0.00           O  
HETATM   50  P2  UNL     1      -2.944   2.777  -9.050  1.00  0.00           P  
HETATM   51  O11 UNL     1      -3.563   1.408  -9.320  1.00  0.00           O  
HETATM   52  O12 UNL     1      -3.091   3.669 -10.477  1.00  0.00           O  
HETATM   53  O13 UNL     1      -3.774   3.490  -7.765  1.00  0.00           O  
HETATM   54  H1  UNL     1       3.003  -2.574  -0.132  1.00  0.00           H  
HETATM   55  H2  UNL     1       1.249  -2.890   0.301  1.00  0.00           H  
HETATM   56  H3  UNL     1       2.423  -2.569   1.596  1.00  0.00           H  
HETATM   57  H4  UNL     1       3.253  -4.641   1.626  1.00  0.00           H  
HETATM   58  H5  UNL     1       1.198  -6.250   0.827  1.00  0.00           H  
HETATM   59  H6  UNL     1       0.429  -4.557   0.868  1.00  0.00           H  
HETATM   60  H7  UNL     1       1.244  -5.216   2.287  1.00  0.00           H  
HETATM   61  H8  UNL     1       4.305  -4.815  -0.405  1.00  0.00           H  
HETATM   62  H9  UNL     1       3.480  -6.294   0.091  1.00  0.00           H  
HETATM   63  H10 UNL     1       3.448  -6.132  -2.248  1.00  0.00           H  
HETATM   64  H11 UNL     1       1.812  -6.163  -1.640  1.00  0.00           H  
HETATM   65  H12 UNL     1       2.277  -4.848  -3.745  1.00  0.00           H  
HETATM   66  H13 UNL     1       3.427  -3.838  -2.877  1.00  0.00           H  
HETATM   67  H14 UNL     1       1.332  -2.871  -3.630  1.00  0.00           H  
HETATM   68  H15 UNL     1       1.610  -2.429  -1.976  1.00  0.00           H  
HETATM   69  H16 UNL     1      -0.373  -4.316  -3.253  1.00  0.00           H  
HETATM   70  H17 UNL     1      -0.139  -4.428  -1.443  1.00  0.00           H  
HETATM   71  H18 UNL     1      -0.722  -1.847  -2.992  1.00  0.00           H  
HETATM   72  H19 UNL     1      -0.527  -2.055  -1.233  1.00  0.00           H  
HETATM   73  H20 UNL     1      -2.386  -3.482  -0.994  1.00  0.00           H  
HETATM   74  H21 UNL     1      -2.696  -3.515  -2.820  1.00  0.00           H  
HETATM   75  H22 UNL     1      -2.975  -0.979  -2.635  1.00  0.00           H  
HETATM   76  H23 UNL     1      -2.734  -1.146  -0.859  1.00  0.00           H  
HETATM   77  H24 UNL     1      -4.888  -2.512  -2.544  1.00  0.00           H  
HETATM   78  H25 UNL     1      -4.729  -2.728  -0.793  1.00  0.00           H  
HETATM   79  H26 UNL     1      -5.494  -0.141  -2.218  1.00  0.00           H  
HETATM   80  H27 UNL     1      -6.489  -1.202  -1.161  1.00  0.00           H  
HETATM   81  H28 UNL     1      -3.971   0.205  -0.124  1.00  0.00           H  
HETATM   82  H29 UNL     1      -5.117  -0.781   0.789  1.00  0.00           H  
HETATM   83  H30 UNL     1      -5.934   1.852  -0.591  1.00  0.00           H  
HETATM   84  H31 UNL     1      -6.923   0.750   0.423  1.00  0.00           H  
HETATM   85  H32 UNL     1      -5.602   1.111   2.356  1.00  0.00           H  
HETATM   86  H33 UNL     1      -6.110   2.679   1.651  1.00  0.00           H  
HETATM   87  H34 UNL     1      -3.307   1.492   1.278  1.00  0.00           H  
HETATM   88  H35 UNL     1      -3.840   2.786   2.450  1.00  0.00           H  
HETATM   89  H36 UNL     1      -4.168   3.093  -0.583  1.00  0.00           H  
HETATM   90  H37 UNL     1      -4.475   4.250   0.721  1.00  0.00           H  
HETATM   91  H38 UNL     1      -2.386   4.745  -0.324  1.00  0.00           H  
HETATM   92  H39 UNL     1      -2.141   4.289   1.398  1.00  0.00           H  
HETATM   93  H40 UNL     1       0.243   1.257  -0.802  1.00  0.00           H  
HETATM   94  H41 UNL     1       2.291   0.660   0.308  1.00  0.00           H  
HETATM   95  H42 UNL     1       0.870   0.668   1.348  1.00  0.00           H  
HETATM   96  H43 UNL     1       4.271   1.389   4.351  1.00  0.00           H  
HETATM   97  H44 UNL     1       4.702   2.635   3.160  1.00  0.00           H  
HETATM   98  H45 UNL     1       4.104   3.481   5.352  1.00  0.00           H  
HETATM   99  H46 UNL     1       3.015   4.188   4.172  1.00  0.00           H  
HETATM  100  H47 UNL     1       1.917   3.649   6.241  1.00  0.00           H  
HETATM  101  H48 UNL     1       2.530   1.932   6.175  1.00  0.00           H  
HETATM  102  H49 UNL     1       0.526   3.436   4.384  1.00  0.00           H  
HETATM  103  H50 UNL     1       0.977   1.771   4.012  1.00  0.00           H  
HETATM  104  H51 UNL     1      -1.169   1.831   5.168  1.00  0.00           H  
HETATM  105  H52 UNL     1      -0.537   2.871   6.453  1.00  0.00           H  
HETATM  106  H53 UNL     1       0.257  -0.025   5.745  1.00  0.00           H  
HETATM  107  H54 UNL     1       1.074   0.908   7.029  1.00  0.00           H  
HETATM  108  H55 UNL     1      -1.192   1.176   8.174  1.00  0.00           H  
HETATM  109  H56 UNL     1      -1.946   0.239   6.885  1.00  0.00           H  
HETATM  110  H57 UNL     1      -0.464  -1.700   7.352  1.00  0.00           H  
HETATM  111  H58 UNL     1      -1.538  -1.239   8.747  1.00  0.00           H  
HETATM  112  H59 UNL     1       1.444  -0.638   8.230  1.00  0.00           H  
HETATM  113  H60 UNL     1       1.604  -2.706   9.077  1.00  0.00           H  
HETATM  114  H61 UNL     1       1.447  -1.785  10.603  1.00  0.00           H  
HETATM  115  H62 UNL     1      -0.010  -2.659   9.882  1.00  0.00           H  
HETATM  116  H63 UNL     1       0.605   1.337   9.369  1.00  0.00           H  
HETATM  117  H64 UNL     1      -0.408   0.317  10.489  1.00  0.00           H  
HETATM  118  H65 UNL     1       1.444   0.281  10.555  1.00  0.00           H  
HETATM  119  H66 UNL     1       2.463   1.736  -1.682  1.00  0.00           H  
HETATM  120  H67 UNL     1       2.464   3.396  -1.026  1.00  0.00           H  
HETATM  121  H68 UNL     1       3.970   2.299  -3.553  1.00  0.00           H  
HETATM  122  H69 UNL     1       0.229   4.134  -5.254  1.00  0.00           H  
HETATM  123  H70 UNL     1       0.040   2.443  -4.780  1.00  0.00           H  
HETATM  124  H71 UNL     1       0.943   3.330  -7.550  1.00  0.00           H  
HETATM  125  H72 UNL     1       0.311   0.818  -6.350  1.00  0.00           H  
HETATM  126  H73 UNL     1      -1.478   3.892  -7.065  1.00  0.00           H  
HETATM  127  H74 UNL     1      -1.756   2.175  -6.677  1.00  0.00           H  
HETATM  128  H75 UNL     1      -2.357   4.347 -10.493  1.00  0.00           H  
HETATM  129  H76 UNL     1      -4.564   3.981  -8.067  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    4   57
CONECT    3   58   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   71   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   89   90
CONECT   19   20   91   92
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   39   93
CONECT   24   25   94   95
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   96   97
CONECT   29   30   98   99
CONECT   30   31  100  101
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35  108  109
CONECT   35   36  110  111
CONECT   36   37   38  112
CONECT   37  113  114  115
CONECT   38  116  117  118
CONECT   39   40  119  120
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  121
CONECT   44   45
CONECT   45   46  122  123
CONECT   46   47   48  124
CONECT   47  125
CONECT   48   49  126  127
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  128
CONECT   53  129
END

HMDB0116544
     RDKit          3D
PGP(i-12:0/i-20:0)
129128  0  0  0  0  0  0  0  0999 V2000
    2.3077   -3.0621    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -4.5235    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -5.2082    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -5.2520   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -5.4121   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -4.3790   -2.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -3.3218   -2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -3.8007   -2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -2.5692   -2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173   -2.9401   -1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -1.6446   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -2.0021   -1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.7969   -1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -0.0843   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8976    1.1249    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    1.7849    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227    2.3007    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    3.3954    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    3.8887    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    2.8911   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    1.7993   -0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    3.0591    0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711    2.0736   -0.3254 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5618    1.3635    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    2.1767    1.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    1.5756    2.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.3038    2.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003    2.2127    3.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    3.1914    4.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    2.7823    5.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    2.4642    4.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    2.0537    5.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    0.7870    6.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    0.3563    7.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.9257    8.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810   -0.7811    8.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -2.0737    9.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    0.3587    9.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    2.5768   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    3.0000   -2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    3.5907   -3.6212 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.0744    5.1154   -3.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    3.1950   -3.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    3.0429   -5.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    3.1243   -5.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    2.6685   -6.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7280    1.3696   -7.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    2.8798   -7.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    2.5462   -8.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    2.7771   -9.0502 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5630    1.4079   -9.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    3.6689  -10.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    3.4905   -7.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -2.5740   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -2.8896    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -2.5689    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -4.6406    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -6.2500    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -4.5571    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -5.2159    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -4.8148   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -6.2938    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -6.1320   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -6.1632   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -4.8477   -3.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271   -3.8385   -2.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -2.8715   -3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -2.4291   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4938   -0.1409   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886   -1.2017   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4444   -0.6379    8.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -2.7056    9.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -1.7851   10.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -2.6587    9.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    1.3374    9.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    0.3173   10.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    0.2808   10.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    1.7358   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    3.3957   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    2.2994   -3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    4.1343   -5.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401    2.4428   -4.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    3.3298   -7.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    0.8183   -6.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775    3.8924   -7.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    2.1747   -6.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    4.3469  -10.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636    3.9813   -8.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Isododecanoyl-2-isoeicosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)	HMDB
PGP(32:0)	HMDB
3-sn-Phosphatidyl-1'-sn-glycerol 3'-phosphoric acid	HMDB
[(2S)-2-Hydroxy-3-({hydroxy[(2R)-2-[(18-methylnonadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonate	HMDB
PGP(i-12:0/i-20:0)	SMPDB

Chemical Formula

C₃₈H₇₆O₁₃P₂

Average Molecular Weight

802.961

Monoisotopic Molecular Weight

802.476116503

IUPAC Name

[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(18-methylnonadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

Traditional Name

(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(18-methylnonadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C38H76O13P2/c1-33(2)25-21-17-13-11-9-7-5-6-8-10-12-14-20-24-28-38(41)51-36(31-47-37(40)27-23-19-16-15-18-22-26-34(3)4)32-50-53(45,46)49-30-35(39)29-48-52(42,43)44/h33-36,39H,5-32H2,1-4H3,(H,45,46)(H2,42,43,44)/t35-,36+/m0/s1

InChI Key

SRSRAJUJYRDXMK-MPQUPPDSSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerophosphates

Direct Parent

Phosphatidylglycerophosphates

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.09	ALOGPS
logP	10.5	ChemAxon
logS	-5.9	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	40	ChemAxon
Refractivity	206.08 m³·mol⁻¹	ChemAxon
Polarizability	92.71 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	283.742	31661259
DarkChem	[M-H]-	266.637	31661259
DeepCCS	[M+H]+	280.187	30932474
DeepCCS	[M-H]-	278.291	30932474
DeepCCS	[M-2H]-	311.532	30932474
DeepCCS	[M+Na]+	285.966	30932474
AllCCS	[M+H]+	286.4	32859911
AllCCS	[M+H-H2O]+	286.3	32859911
AllCCS	[M+NH4]+	286.5	32859911
AllCCS	[M+Na]+	286.5	32859911
AllCCS	[M-H]-	280.5	32859911
AllCCS	[M+Na-2H]-	287.2	32859911
AllCCS	[M+HCOO]-	294.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.81 minutes	32390414
Predicted by Siyang on May 30, 2022	22.1907 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4386.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	177.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	297.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	851.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1325.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1182.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	266.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2227.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1003.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2158.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	932.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	617.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	210.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	292.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	16.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PGP(i-12:0/i-20:0)	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C	4859.0	Standard polar	33892256
PGP(i-12:0/i-20:0)	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C	4574.6	Standard non polar	33892256
PGP(i-12:0/i-20:0)	[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C	5358.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PGP(i-12:0/i-20:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PGP(i-12:0/i-20:0) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PGP(i-12:0/i-20:0) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/i-20:0) 10V, Positive-QTOF	splash10-0zg1-1782332930-6fbac3a6635ccfa31448	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/i-20:0) 20V, Positive-QTOF	splash10-000t-5891114400-56bda5c77985f3205248	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/i-20:0) 40V, Positive-QTOF	splash10-0a4i-9572040200-c3f0fe392ef51091dbff	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/i-20:0) 10V, Negative-QTOF	splash10-0032-4922101020-6e305e5b92fdc586c3b5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/i-20:0) 20V, Negative-QTOF	splash10-004j-9410000000-dd82ab4e3a2fea1408a8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/i-20:0) 40V, Negative-QTOF	splash10-004i-9000000000-ecfd382061961a136e0e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/i-20:0) 10V, Negative-QTOF	splash10-0udi-0010000090-5619e2fc6f74a1450058	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/i-20:0) 20V, Negative-QTOF	splash10-0udi-4391213180-f6790de4c5e52516aa41	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/i-20:0) 40V, Negative-QTOF	splash10-0fft-6095713200-634b5de2b6cda135c5a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/i-20:0) 10V, Positive-QTOF	splash10-0udi-1100060590-a9571ae969758fd06de4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/i-20:0) 20V, Positive-QTOF	splash10-0a4j-2400249300-7eb653907cba4baa1e56	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-12:0/i-20:0) 40V, Positive-QTOF	splash10-0udj-8595551000-c7b7c40b81ff132dcedc	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Cardiolipin Biosynthesis CL(i-12:0/i-20:0/18:2(9Z,11Z)/18:2(9Z,11Z))		Not Available
Cardiolipin Biosynthesis CL(i-12:0/i-20:0/18:2(9Z,11Z)/a-13:0)		Not Available
Cardiolipin Biosynthesis CL(i-12:0/i-20:0/18:2(9Z,11Z)/a-15:0)		Not Available
Cardiolipin Biosynthesis CL(i-12:0/i-20:0/18:2(9Z,11Z)/a-17:0)		Not Available
Cardiolipin Biosynthesis CL(i-12:0/i-20:0/18:2(9Z,11Z)/a-21:0)		Not Available

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

74878256

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131823199

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

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

Showing metabocard for PGP(i-12:0/i-20:0) (HMDB0116544)

MOL for HMDB0116544 (PGP(i-12:0/i-20:0))

3D MOL for HMDB0116544 (PGP(i-12:0/i-20:0))

3D SDF for HMDB0116544 (PGP(i-12:0/i-20:0))

3D-SDF for HMDB0116544 (PGP(i-12:0/i-20:0))

PDB for HMDB0116544 (PGP(i-12:0/i-20:0))

3D PDB for HMDB0116544 (PGP(i-12:0/i-20:0))

SMILES for HMDB0116544 (PGP(i-12:0/i-20:0))

INCHI for HMDB0116544 (PGP(i-12:0/i-20:0))

Structure for HMDB0116544 (PGP(i-12:0/i-20:0))

3D Structure for HMDB0116544 (PGP(i-12:0/i-20:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra