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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 08:35:07 UTC

Update Date

2022-11-30 19:26:40 UTC

HMDB ID

HMDB0116581

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))

Description

PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) is a phosphatidylglycerol - a glycerophospholipid in which a phosphoglycerol moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)), in particular, consists of one chain of dihomo-gamma-linolenic acid at the C-1 position and one chain of linoleic acid at the C-2 position. Phosphatidylglycerol 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 phosphatidylglycerol increases during fetal development. Phosphatidylglycerol may be present in animal tissues merely as a precursor for cardiolipin synthesis.

Structure

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

PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))
  Mrv1652309181707362D          

 57 56  0  0  1  0            999 V2000
   14.0374  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624  -24.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6871  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7126  -24.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120  -24.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354  -25.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3878  -24.1595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9979  -23.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7775  -24.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0628  -23.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7379  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4131  -23.7697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0883  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9501  -25.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7261  -23.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9894  -23.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8011  -23.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975  -23.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8693  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4410  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210  -26.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6928  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9786  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2645  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5 18  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  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
 39  6  1  0  0  0  0
 39 40  2  0  0  0  0
 39 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  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0116581
     RDKit          3D
PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))
132131  0  0  0  0  0  0  0  0999 V2000
  -10.1623    0.9226    1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0098    1.9087    1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3182    2.5515    2.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3689    3.5494    3.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9688    3.1202    3.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775    2.0443    4.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158    0.8749    4.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    0.4778    3.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311   -0.7534    2.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852   -1.8182    2.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443   -1.8354    2.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -1.9658    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651   -2.9219    1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -4.0436    2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -4.0139    2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -4.0624    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -4.0553    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -4.0456    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -4.0251    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735   -3.9653   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -3.9988   -2.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682   -3.8719   -1.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -3.7897   -3.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -2.5214   -3.8958 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2414   -2.5513   -5.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734   -1.5087   -5.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.4894   -7.5922 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1546   -2.6109   -8.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -0.0176   -8.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -1.6902   -7.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -2.3781   -9.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -2.5068   -9.3519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5620   -3.2127   -8.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -1.1689   -9.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -1.3970   -9.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799   -1.3621   -3.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357   -0.4239   -2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.6932   -2.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.8006   -2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    1.6964   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    2.9126   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    3.8851   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    5.0382    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    6.1165    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    5.5647    1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    6.6241    2.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    6.5957    2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    5.5226    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    4.8403    2.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    3.5652    2.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    2.6025    2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    1.9767    3.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    3.0328    4.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    2.3255    5.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    3.3265    6.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0630    0.0464    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2164    0.7119    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3178    3.0802    2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4672    1.7824    3.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7895    3.9954    4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3013    4.4073    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005    4.0581    4.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028    2.9524    2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3011    2.2025    5.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913    0.1247    5.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024    0.5133    3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9357    1.2741    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2853   -0.8011    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9283   -2.7172    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -2.7342    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.9536    3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775   -1.1704    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -2.8997    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3976   -4.9104    3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -3.1426    3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0667   -4.9552    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -4.9843    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -3.1355    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -3.1297   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2734   -4.9143    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782   -3.1518    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203   -3.8129   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472   -4.6679   -3.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483   -2.4955   -3.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -2.4062   -5.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037   -3.5292   -5.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -0.1397   -9.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.7205  -10.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -3.3484   -9.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -3.0803  -10.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -3.6582   -8.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -0.6124  -10.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600   -0.5814   -8.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))
  Mrv1652309181707362D          

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M  END
> <DATABASE_ID>
HMDB0116581

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,41-42,45-46H,3-10,15-16,20,24-40H2,1-2H3,(H,49,50)/b13-11-,14-12-,19-17-,21-18-,23-22-/t41-,42+/m0/s1

> <INCHI_KEY>
WATWQPIYNQFTJA-GTPDRRISSA-N

> <FORMULA>
C44H77O10P

> <MOLECULAR_WEIGHT>
797.064

> <EXACT_MASS>
796.525435677

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
93.40491621963406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.13

> <JCHEM_LOGP>
11.794855226000001

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
228.49790000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116581
     RDKit          3D
PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))
132131  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 18-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-17         0                                  
HETATM    1  C   UNK     0      26.203 -45.098   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.943 -45.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.683 -45.098   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      27.464 -45.825   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      22.422 -45.825   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      23.959 -47.281   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      28.724 -45.098   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      27.996 -43.837   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      29.451 -46.358   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      29.984 -44.370   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      31.244 -45.098   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.504 -44.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.765 -45.098   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      26.040 -47.336   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      34.955 -44.302   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      33.580 -43.091   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      31.362 -43.091   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.089 -45.055   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.089 -43.615   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.756 -45.827   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.423 -45.055   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.090 -45.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.756 -45.055   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.423 -45.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.090 -45.055   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.757 -45.827   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.217 -45.827   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.884 -45.055   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.551 -45.827   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.011 -45.827   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.678 -45.055   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.345 -45.827   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.805 -45.827   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.472 -45.055   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.861 -45.827   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.194 -45.055   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.527 -45.827   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.860 -45.055   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.626 -48.051   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      22.626 -49.491   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      21.293 -47.279   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.960 -48.051   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.627 -47.279   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.294 -48.051   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.961 -47.279   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.628 -48.051   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.295 -47.279   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.961 -48.051   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.421 -48.051   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.088 -47.279   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.755 -48.051   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.215 -48.051   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.882 -47.279   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.549 -48.051   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.216 -47.279   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.883 -48.051   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.450 -47.279   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6   14    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   18                                                       
CONECT    6    2   39                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   16   17   13                                             
CONECT   13   12   15                                                       
CONECT   14    2                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39    6   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

COMPND    HMDB0116581
HETATM    1  C1  UNL     1     -10.162   0.923   1.340  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.010   1.909   1.632  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.318   2.552   2.946  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.369   3.549   3.454  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.969   3.120   3.743  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.877   2.044   4.751  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.316   0.875   4.561  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.695   0.478   3.303  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.231  -0.753   2.683  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.485  -1.818   2.455  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.044  -1.835   2.824  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.294  -1.966   1.565  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.465  -2.922   1.287  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.110  -4.044   2.152  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.604  -4.014   2.460  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.185  -4.062   1.203  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.710  -4.055   1.446  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.312  -4.046   0.080  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.816  -4.025   0.031  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.173  -3.965  -1.427  1.00  0.00           C  
HETATM   21  O1  UNL     1       3.241  -3.999  -2.272  1.00  0.00           O  
HETATM   22  O2  UNL     1       5.468  -3.872  -1.898  1.00  0.00           O  
HETATM   23  C21 UNL     1       5.804  -3.790  -3.282  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.255  -2.521  -3.896  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.241  -2.551  -5.408  1.00  0.00           C  
HETATM   26  O3  UNL     1       4.473  -1.509  -5.922  1.00  0.00           O  
HETATM   27  P1  UNL     1       4.374  -1.489  -7.592  1.00  0.00           P  
HETATM   28  O4  UNL     1       5.155  -2.611  -8.249  1.00  0.00           O  
HETATM   29  O5  UNL     1       4.942  -0.018  -8.174  1.00  0.00           O  
HETATM   30  O6  UNL     1       2.729  -1.690  -7.993  1.00  0.00           O  
HETATM   31  C24 UNL     1       2.533  -2.378  -9.166  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.016  -2.507  -9.352  1.00  0.00           C  
HETATM   33  O7  UNL     1       0.562  -3.213  -8.211  1.00  0.00           O  
HETATM   34  C26 UNL     1       0.347  -1.169  -9.358  1.00  0.00           C  
HETATM   35  O8  UNL     1      -1.040  -1.397  -9.400  1.00  0.00           O  
HETATM   36  O9  UNL     1       5.780  -1.362  -3.329  1.00  0.00           O  
HETATM   37  C27 UNL     1       5.036  -0.424  -2.629  1.00  0.00           C  
HETATM   38  O10 UNL     1       3.789  -0.693  -2.537  1.00  0.00           O  
HETATM   39  C28 UNL     1       5.619   0.801  -2.027  1.00  0.00           C  
HETATM   40  C29 UNL     1       4.552   1.696  -1.442  1.00  0.00           C  
HETATM   41  C30 UNL     1       5.214   2.913  -0.825  1.00  0.00           C  
HETATM   42  C31 UNL     1       4.188   3.885  -0.271  1.00  0.00           C  
HETATM   43  C32 UNL     1       4.903   5.038   0.360  1.00  0.00           C  
HETATM   44  C33 UNL     1       4.030   6.117   0.892  1.00  0.00           C  
HETATM   45  C34 UNL     1       3.068   5.565   1.942  1.00  0.00           C  
HETATM   46  C35 UNL     1       2.203   6.624   2.471  1.00  0.00           C  
HETATM   47  C36 UNL     1       0.901   6.596   2.352  1.00  0.00           C  
HETATM   48  C37 UNL     1       0.158   5.523   1.691  1.00  0.00           C  
HETATM   49  C38 UNL     1      -0.839   4.840   2.557  1.00  0.00           C  
HETATM   50  C39 UNL     1      -0.827   3.565   2.866  1.00  0.00           C  
HETATM   51  C40 UNL     1       0.193   2.603   2.400  1.00  0.00           C  
HETATM   52  C41 UNL     1       0.894   1.977   3.604  1.00  0.00           C  
HETATM   53  C42 UNL     1       1.558   3.033   4.471  1.00  0.00           C  
HETATM   54  C43 UNL     1       2.217   2.325   5.639  1.00  0.00           C  
HETATM   55  C44 UNL     1       2.886   3.326   6.546  1.00  0.00           C  
HETATM   56  H1  UNL     1     -11.079   1.464   1.704  1.00  0.00           H  
HETATM   57  H2  UNL     1     -10.063   0.046   1.999  1.00  0.00           H  
HETATM   58  H3  UNL     1     -10.216   0.712   0.268  1.00  0.00           H  
HETATM   59  H4  UNL     1      -8.109   1.308   1.607  1.00  0.00           H  
HETATM   60  H5  UNL     1      -9.005   2.645   0.817  1.00  0.00           H  
HETATM   61  H6  UNL     1     -10.318   3.080   2.836  1.00  0.00           H  
HETATM   62  H7  UNL     1      -9.467   1.782   3.758  1.00  0.00           H  
HETATM   63  H8  UNL     1      -8.789   3.995   4.386  1.00  0.00           H  
HETATM   64  H9  UNL     1      -8.301   4.407   2.732  1.00  0.00           H  
HETATM   65  H10 UNL     1      -6.500   4.058   4.239  1.00  0.00           H  
HETATM   66  H11 UNL     1      -6.403   2.952   2.830  1.00  0.00           H  
HETATM   67  H12 UNL     1      -7.301   2.203   5.767  1.00  0.00           H  
HETATM   68  H13 UNL     1      -6.291   0.125   5.372  1.00  0.00           H  
HETATM   69  H14 UNL     1      -4.602   0.513   3.307  1.00  0.00           H  
HETATM   70  H15 UNL     1      -5.936   1.274   2.493  1.00  0.00           H  
HETATM   71  H16 UNL     1      -7.285  -0.801   2.394  1.00  0.00           H  
HETATM   72  H17 UNL     1      -5.928  -2.717   1.983  1.00  0.00           H  
HETATM   73  H18 UNL     1      -3.880  -2.734   3.502  1.00  0.00           H  
HETATM   74  H19 UNL     1      -3.780  -0.954   3.400  1.00  0.00           H  
HETATM   75  H20 UNL     1      -3.477  -1.170   0.822  1.00  0.00           H  
HETATM   76  H21 UNL     1      -1.984  -2.900   0.295  1.00  0.00           H  
HETATM   77  H22 UNL     1      -2.610  -4.011   3.105  1.00  0.00           H  
HETATM   78  H23 UNL     1      -2.249  -5.035   1.634  1.00  0.00           H  
HETATM   79  H24 UNL     1      -0.398  -4.910   3.082  1.00  0.00           H  
HETATM   80  H25 UNL     1      -0.339  -3.143   3.084  1.00  0.00           H  
HETATM   81  H26 UNL     1      -0.065  -3.173   0.555  1.00  0.00           H  
HETATM   82  H27 UNL     1      -0.067  -4.955   0.597  1.00  0.00           H  
HETATM   83  H28 UNL     1       1.931  -4.984   1.981  1.00  0.00           H  
HETATM   84  H29 UNL     1       1.988  -3.136   1.983  1.00  0.00           H  
HETATM   85  H30 UNL     1       1.923  -3.130  -0.431  1.00  0.00           H  
HETATM   86  H31 UNL     1       1.946  -4.920  -0.512  1.00  0.00           H  
HETATM   87  H32 UNL     1       4.273  -4.914   0.492  1.00  0.00           H  
HETATM   88  H33 UNL     1       4.178  -3.152   0.580  1.00  0.00           H  
HETATM   89  H34 UNL     1       6.920  -3.813  -3.325  1.00  0.00           H  
HETATM   90  H35 UNL     1       5.347  -4.668  -3.766  1.00  0.00           H  
HETATM   91  H36 UNL     1       4.148  -2.496  -3.626  1.00  0.00           H  
HETATM   92  H37 UNL     1       6.287  -2.406  -5.752  1.00  0.00           H  
HETATM   93  H38 UNL     1       4.904  -3.529  -5.779  1.00  0.00           H  
HETATM   94  H39 UNL     1       5.229  -0.140  -9.122  1.00  0.00           H  
HETATM   95  H40 UNL     1       2.856  -1.720 -10.024  1.00  0.00           H  
HETATM   96  H41 UNL     1       3.020  -3.348  -9.248  1.00  0.00           H  
HETATM   97  H42 UNL     1       0.754  -3.080 -10.254  1.00  0.00           H  
HETATM   98  H43 UNL     1      -0.291  -3.658  -8.472  1.00  0.00           H  
HETATM   99  H44 UNL     1       0.611  -0.612 -10.300  1.00  0.00           H  
HETATM  100  H45 UNL     1       0.560  -0.581  -8.453  1.00  0.00           H  
HETATM  101  H46 UNL     1      -1.437  -1.433  -8.501  1.00  0.00           H  
HETATM  102  H47 UNL     1       6.356   0.588  -1.223  1.00  0.00           H  
HETATM  103  H48 UNL     1       6.179   1.344  -2.826  1.00  0.00           H  
HETATM  104  H49 UNL     1       4.018   1.144  -0.637  1.00  0.00           H  
HETATM  105  H50 UNL     1       3.909   2.046  -2.255  1.00  0.00           H  
HETATM  106  H51 UNL     1       5.934   2.658  -0.040  1.00  0.00           H  
HETATM  107  H52 UNL     1       5.798   3.450  -1.625  1.00  0.00           H  
HETATM  108  H53 UNL     1       3.466   3.371   0.364  1.00  0.00           H  
HETATM  109  H54 UNL     1       3.619   4.312  -1.149  1.00  0.00           H  
HETATM  110  H55 UNL     1       5.589   4.626   1.146  1.00  0.00           H  
HETATM  111  H56 UNL     1       5.620   5.502  -0.384  1.00  0.00           H  
HETATM  112  H57 UNL     1       4.630   6.910   1.402  1.00  0.00           H  
HETATM  113  H58 UNL     1       3.498   6.633   0.060  1.00  0.00           H  
HETATM  114  H59 UNL     1       3.760   5.289   2.806  1.00  0.00           H  
HETATM  115  H60 UNL     1       2.601   4.634   1.660  1.00  0.00           H  
HETATM  116  H61 UNL     1       2.702   7.469   2.985  1.00  0.00           H  
HETATM  117  H62 UNL     1       0.316   7.440   2.779  1.00  0.00           H  
HETATM  118  H63 UNL     1       0.760   4.874   1.067  1.00  0.00           H  
HETATM  119  H64 UNL     1      -0.516   6.075   0.925  1.00  0.00           H  
HETATM  120  H65 UNL     1      -1.660   5.423   2.990  1.00  0.00           H  
HETATM  121  H66 UNL     1      -1.624   3.153   3.519  1.00  0.00           H  
HETATM  122  H67 UNL     1      -0.307   1.719   1.895  1.00  0.00           H  
HETATM  123  H68 UNL     1       0.882   3.002   1.668  1.00  0.00           H  
HETATM  124  H69 UNL     1       1.689   1.284   3.283  1.00  0.00           H  
HETATM  125  H70 UNL     1       0.177   1.419   4.231  1.00  0.00           H  
HETATM  126  H71 UNL     1       0.823   3.763   4.845  1.00  0.00           H  
HETATM  127  H72 UNL     1       2.328   3.601   3.934  1.00  0.00           H  
HETATM  128  H73 UNL     1       3.040   1.699   5.199  1.00  0.00           H  
HETATM  129  H74 UNL     1       1.529   1.685   6.210  1.00  0.00           H  
HETATM  130  H75 UNL     1       2.626   3.144   7.620  1.00  0.00           H  
HETATM  131  H76 UNL     1       2.614   4.379   6.334  1.00  0.00           H  
HETATM  132  H77 UNL     1       4.004   3.267   6.510  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7    7   67
CONECT    7    8   68
CONECT    8    9   69   70
CONECT    9   10   10   71
CONECT   10   11   72
CONECT   11   12   73   74
CONECT   12   13   13   75
CONECT   13   14   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   81   82
CONECT   17   18   83   84
CONECT   18   19   85   86
CONECT   19   20   87   88
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   89   90
CONECT   24   25   36   91
CONECT   25   26   92   93
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   94
CONECT   30   31
CONECT   31   32   95   96
CONECT   32   33   34   97
CONECT   33   98
CONECT   34   35   99  100
CONECT   35  101
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42  106  107
CONECT   42   43  108  109
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46  114  115
CONECT   46   47   47  116
CONECT   47   48  117
CONECT   48   49  118  119
CONECT   49   50   50  120
CONECT   50   51  121
CONECT   51   52  122  123
CONECT   52   53  124  125
CONECT   53   54  126  127
CONECT   54   55  128  129
CONECT   55  130  131  132
END

HMDB0116581
     RDKit          3D
PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))
132131  0  0  0  0  0  0  0  0999 V2000
  -10.1623    0.9226    1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0098    1.9087    1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3182    2.5515    2.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3689    3.5494    3.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9688    3.1202    3.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775    2.0443    4.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158    0.8749    4.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    0.4778    3.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311   -0.7534    2.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852   -1.8182    2.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443   -1.8354    2.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -1.9658    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651   -2.9219    1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -4.0436    2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -4.0139    2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -4.0624    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -4.0553    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -4.0456    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -4.0251    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735   -3.9653   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -3.9988   -2.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682   -3.8719   -1.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -3.7897   -3.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -2.5214   -3.8958 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2414   -2.5513   -5.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734   -1.5087   -5.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.4894   -7.5922 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1546   -2.6109   -8.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -0.0176   -8.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -1.6902   -7.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -2.3781   -9.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -2.5068   -9.3519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5620   -3.2127   -8.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -1.1689   -9.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -1.3970   -9.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799   -1.3621   -3.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357   -0.4239   -2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.6932   -2.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.8006   -2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    1.6964   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    2.9126   -0.8246 C   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-Dihomo-gamma-linolenoyl-2-linoleoyl-sn-glycero-3-phospho-(1'-glycerol)	HMDB
1-Dihomo-gamma-linolenoyl-2-linoleoyl-sn-glycero-3-phosphoglycerol	HMDB
PG(20:3/18:2)	HMDB
PG(20:3N6/18:2N6)	HMDB
PG(20:3W6/18:2W6)	HMDB
PG(38:5)	HMDB
Phosphatidylglycerol(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))	HMDB
Phosphatidylglycerol(20:3/18:2)	HMDB
Phosphatidylglycerol(20:3n6/18:2n6)	HMDB
Phosphatidylglycerol(20:3W6/18:2W6)	HMDB
Phosphatidylglycerol(38:5)	HMDB
1-(8Z,11Z,14Z-Eicosatrienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-glycerol)	HMDB
GPG(38:5)	HMDB
1-Homo-g-linolenoyl-2-linoleoyl-sn-glycero-3-phosphoglycerol	HMDB
GPG(20:3/18:2)	HMDB
1-(8Z,11Z,14Z-Eicosatrienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoglycerol	HMDB
1-dihomo-gamma-linolenoyl-2-linoleoyl-sn-glycero-3-phospho-(1'-glycerol)	SMPDB, HMDB
1-dihomo-gamma-linolenoyl-2-linoleoyl-sn-glycero-3-phosphoglycerol	SMPDB, HMDB
PG(20:3/18:2)	SMPDB, HMDB
PG(20:3n6/18:2n6)	SMPDB, HMDB
PG(20:3w6/18:2w6)	SMPDB, HMDB
PG(38:5)	SMPDB, HMDB
Phosphatidylglycerol(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))	SMPDB, HMDB
Phosphatidylglycerol(20:3/18:2)	SMPDB, HMDB
Phosphatidylglycerol(20:3n6/18:2n6)	SMPDB, HMDB
Phosphatidylglycerol(20:3w6/18:2w6)	SMPDB, HMDB
PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))	SMPDB

Chemical Formula

C₄₄H₇₇O₁₀P

Average Molecular Weight

797.064

Monoisotopic Molecular Weight

796.525435677

IUPAC Name

[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

Traditional Name

(2S)-2,3-dihydroxypropoxy((2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,41-42,45-46H,3-10,15-16,20,24-40H2,1-2H3,(H,49,50)/b13-11-,14-12-,19-17-,21-18-,23-22-/t41-,42+/m0/s1

InChI Key

WATWQPIYNQFTJA-GTPDRRISSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols 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

Glycerophosphoglycerols

Direct Parent

Phosphatidylglycerols

Alternative Parents

Substituents

1,2-diacylglycerophosphoglycerol
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphoglycerols (LMGP04010602 )

Ontology

Not Available

Endogenous (HMDB: HMDB0116581)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Cardiolipin Biosynthesis CL(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) (PathBank: SMP0079771)

Role

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	8.13	ALOGPS
logP	11.79	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	228.5 m³·mol⁻¹	ChemAxon
Polarizability	93.4 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]+	304.392	31661259
DarkChem	[M-H]-	290.142	31661259
DeepCCS	[M+H]+	284.216	30932474
DeepCCS	[M-H]-	282.132	30932474
DeepCCS	[M-2H]-	315.372	30932474
DeepCCS	[M+Na]+	290.129	30932474
AllCCS	[M+H]+	288.4	32859911
AllCCS	[M+H-H2O]+	288.4	32859911
AllCCS	[M+NH4]+	288.4	32859911
AllCCS	[M+Na]+	288.4	32859911
AllCCS	[M-H]-	277.6	32859911
AllCCS	[M+Na-2H]-	284.9	32859911
AllCCS	[M+HCOO]-	292.8	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.	6.76 minutes	32390414
Predicted by Siyang on May 30, 2022	33.5207 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.92 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5779.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	339.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	333.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	240.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1215.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1907.6 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	1110.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	232.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3491.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1251.5 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	3005.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1360.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	764.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	319.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	685.8 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	11.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC	5314.3	Standard polar	33892256
PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC	4732.5	Standard non polar	33892256
PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC	5613.3	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 - PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) 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 - PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) 10V, Positive-QTOF	splash10-004i-3091141600-4561eb3368a617613027	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) 20V, Positive-QTOF	splash10-06vi-4191121300-7aa6f2c446bc54ced4c9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) 40V, Positive-QTOF	splash10-0bvj-9086115200-d08e3cd3f3ab5a4693d5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) 10V, Negative-QTOF	splash10-0a71-1195030500-0cb7cc92a3e1b3594ccc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) 20V, Negative-QTOF	splash10-0a70-9488210200-a97f939270a8752d3dc0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) 40V, Negative-QTOF	splash10-004i-9011000000-0636f61688db91aed46e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) 10V, Negative-QTOF	splash10-0002-0000000900-9869f21529424c0a4adf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) 20V, Negative-QTOF	splash10-0a6s-0199440900-59e314448c45dae8171e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) 40V, Negative-QTOF	splash10-0a6s-0399440900-46868acea1c8e76b4362	2021-09-23	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(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))		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

74878293

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52926867

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 PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) (HMDB0116581)

MOL for HMDB0116581 (PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)))

3D MOL for HMDB0116581 (PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)))

3D SDF for HMDB0116581 (PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)))

3D-SDF for HMDB0116581 (PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)))

PDB for HMDB0116581 (PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)))

3D PDB for HMDB0116581 (PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)))

SMILES for HMDB0116581 (PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)))

INCHI for HMDB0116581 (PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)))

Structure for HMDB0116581 (PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)))

3D Structure for HMDB0116581 (PG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra