MiMeDB: Showing metabocard for PG(16:1(9Z)/16:0) (MMDBc0029892)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:45:48 UTC

Update Date

2024-04-30 19:42:54 UTC

Metabolite ID

MMDBc0029892

Metabolite Identification

Common Name

PG(16:1(9Z)/16:0)

Description

PG(16:0/16:1(9Z)) is a phosphatidylglycerol. Phosphatidylglycerols consist of a glycerol 3-phosphate backbone esterified to either saturated or unsaturated fatty acids on carbons 1 and 2. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PG(16:0/16:1(9Z)), in particular, consists of one hexadecanoyl chain to the C-1 atom, and one 9Z-hexadecenoyl to the C-2 atom. In E. coli glycerophospholipid metabolism, phosphatidylglycerol is formed from phosphatidic acid (1,2-diacyl-sn-glycerol 3-phosphate) by a sequence of enzymatic reactions that proceeds via two intermediates, cytidine diphosphate diacylglycerol (CDP-diacylglycerol) and phosphatidylglycerophosphate (PGP, a phosphorylated phosphatidylglycerol). Phosphatidylglycerols, along with CDP-diacylglycerol, also serve as precursor molecules for the synthesis of cardiolipin, a phospholipid found in membranes.

Structure

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

PG(16:1(9Z)/16:0)
  Mrv1652308101905222D          

 51 50  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
    5.5844  -24.1369    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
    3.3311  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745  -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
    5.6938  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090  -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  1  0  0  0  0
 27 28  2  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
 33 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
M  END

HMDB0010585
     RDKit          3D
PG(16:1(9Z)/16:0)
122121  0  0  0  0  0  0  0  0999 V2000
  -12.6535   -8.0492   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4259   -7.4747    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5048   -5.9460    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3050   -5.3533    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3917   -3.8625    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4596   -3.2694   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5445   -1.8138   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6818   -0.9390   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5041   -1.3594   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2058   -0.8860   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0838   -1.3586   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -1.0684   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    0.2699   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098    1.2300    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    2.5342    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    2.3870    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    2.2667    1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    2.3826   -0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    2.2640   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    3.4314    0.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0705    4.7505   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    5.8160    0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    7.2460   -0.3279 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2307    7.8784    0.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    6.9383   -1.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    8.3026   -0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    9.0406    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    9.9840    0.5888 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5052   10.7267    1.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    9.1090    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    9.8964    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    3.4533    0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    3.4129    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    3.3431    2.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    3.4472    1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359    3.5636    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    2.4380   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    1.1330    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    0.0326   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -1.2752   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5669   -1.2000    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -2.5541    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4412   -2.5822    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439   -2.3159   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1479   -3.3514   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4497   -4.7458   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8528   -4.9239   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9929   -6.3654    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7310   -7.3642   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6546   -7.7632   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5755   -7.6466    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5894   -9.1474   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5281   -7.8308    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3995   -7.8719    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4485   -5.6255    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5178   -5.6728   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3789   -5.7166    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2998   -5.7019    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3114   -3.5396    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5003   -3.4673    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6981   -3.6643   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4395   -3.6612   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4029   -1.4321    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8231    0.1458   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3857   -2.4008   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5368   -0.7954   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3387    0.1855   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169   -1.3451    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826   -2.5018   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2619   -1.1362   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -1.6863    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -1.6290   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    0.1205   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    0.8347   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995    0.8327    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445    1.5320    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    3.2692    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    3.0085   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    2.1748   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.3027    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    3.3858    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    4.8298   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    4.8111   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    6.4644   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108    9.6213    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    8.3874    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   10.5930   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   11.6593    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    8.4187    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    8.5233   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   10.6822   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    4.3768    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    2.5814    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    3.5929    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242    4.5520    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    2.6558   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    2.2546   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.9575    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    1.2512    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.0589   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.3230   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883   -2.1067   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -1.5666    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -0.9386   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -0.4620    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092   -2.7001    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -3.3845    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969   -1.7354    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6676   -3.5199    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789   -2.2525    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

PG(16:1(9Z)/16:0)
  Mrv1652308101905222D          

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M  END
> <DATABASE_ID>
MMDBc0029892

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,35-36,39-40H,3-12,14,16-34H2,1-2H3,(H,43,44)/b15-13-/t35-,36+/m0/s1

> <INCHI_KEY>
JZMVGKUGUWBISQ-BWTMDTOGSA-N

> <FORMULA>
C38H73O10P

> <MOLECULAR_WEIGHT>
720.954

> <EXACT_MASS>
720.494135068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
86.2833354125514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.73

> <JCHEM_LOGP>
10.575129862666666

> <ALOGPS_LOGS>
-6.73

> <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>
196.42550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010585
     RDKit          3D
PG(16:1(9Z)/16:0)
122121  0  0  0  0  0  0  0  0999 V2000
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   -9.6981   -3.6643   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4395   -3.6612   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4029   -1.4321    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8231    0.1458   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3857   -2.4008   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5368   -0.7954   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3387    0.1855   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169   -1.3451    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826   -2.5018   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2619   -1.1362   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -1.6863    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -1.6290   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    0.1205   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    0.8347   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995    0.8327    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445    1.5320    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    3.2692    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    3.0085   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    2.1748   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.3027    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    3.3858    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    4.8298   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    4.8111   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    6.4644   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108    9.6213    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    8.3874    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   10.5930   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   11.6593    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    8.4187    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    8.5233   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   10.6822   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    4.3768    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    2.5814    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    3.5929    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242    4.5520    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    2.6558   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    2.2546   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.9575    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    1.2512    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.0589   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.3230   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883   -2.1067   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -1.5666    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -0.9386   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -0.4620    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092   -2.7001    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -3.3845    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969   -1.7354    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6676   -3.5199    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789   -2.2525    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648   -1.3228   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   -3.1242   -2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955   -3.3327   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2618   -5.4915   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7731   -5.0282    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5353   -4.8123   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1287   -4.2854    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2898   -6.5854    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0043   -6.5646    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0458   -7.0438   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509   -7.6921   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2886   -8.3035   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END

HEADER    PROTEIN                                 10-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PG(16:1(9Z)/16:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-AUG-19         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      10.424 -45.055   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       6.218 -45.055   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.885 -45.827   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.552 -45.055   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.219 -45.827   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.886 -45.055   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.626 -48.051   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.626 -49.491   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.293 -47.279   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.960 -48.051   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.627 -47.279   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.294 -48.051   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.961 -47.279   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.628 -48.051   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.295 -47.279   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.961 -48.051   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.628 -47.279   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.295 -48.051   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.962 -47.279   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.629 -48.051   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.296 -47.279   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.963 -48.051   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.630 -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   35                                                       
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                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

COMPND    HMDB0010585
HETATM    1  C1  UNL     1     -12.653  -8.049  -0.088  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.426  -7.475   0.598  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.505  -5.946   0.578  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.305  -5.353   1.246  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.392  -3.862   1.237  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.460  -3.269  -0.162  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.545  -1.814  -0.006  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.682  -0.939  -0.476  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.504  -1.359  -1.232  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.206  -0.886  -0.542  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.084  -1.359  -1.391  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.726  -1.068  -0.948  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.180   0.270  -0.783  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.710   1.230   0.194  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.914   2.534   0.130  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.491   2.387   0.412  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.080   2.267   1.584  1.00  0.00           O  
HETATM   18  O2  UNL     1      -1.588   2.383  -0.620  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.199   2.264  -0.516  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.334   3.431   0.271  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.070   4.751  -0.370  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.326   5.816   0.442  1.00  0.00           O  
HETATM   23  P1  UNL     1      -0.143   7.246  -0.328  1.00  0.00           P  
HETATM   24  O4  UNL     1      -1.231   7.878   0.506  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.743   6.938  -1.865  1.00  0.00           O  
HETATM   26  O6  UNL     1       1.181   8.303  -0.478  1.00  0.00           O  
HETATM   27  C20 UNL     1       1.247   9.041   0.716  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.428   9.984   0.589  1.00  0.00           C  
HETATM   29  O7  UNL     1       2.505  10.727   1.764  1.00  0.00           O  
HETATM   30  C22 UNL     1       3.669   9.109   0.417  1.00  0.00           C  
HETATM   31  O8  UNL     1       4.821   9.896   0.360  1.00  0.00           O  
HETATM   32  O9  UNL     1       1.723   3.453   0.409  1.00  0.00           O  
HETATM   33  C23 UNL     1       2.322   3.413   1.648  1.00  0.00           C  
HETATM   34  O10 UNL     1       1.586   3.343   2.691  1.00  0.00           O  
HETATM   35  C24 UNL     1       3.779   3.447   1.879  1.00  0.00           C  
HETATM   36  C25 UNL     1       4.536   3.564   0.598  1.00  0.00           C  
HETATM   37  C26 UNL     1       4.355   2.438  -0.360  1.00  0.00           C  
HETATM   38  C27 UNL     1       4.840   1.133   0.295  1.00  0.00           C  
HETATM   39  C28 UNL     1       4.640   0.033  -0.712  1.00  0.00           C  
HETATM   40  C29 UNL     1       5.092  -1.275  -0.153  1.00  0.00           C  
HETATM   41  C30 UNL     1       6.567  -1.200   0.176  1.00  0.00           C  
HETATM   42  C31 UNL     1       6.978  -2.554   0.734  1.00  0.00           C  
HETATM   43  C32 UNL     1       8.441  -2.582   1.094  1.00  0.00           C  
HETATM   44  C33 UNL     1       9.344  -2.316  -0.093  1.00  0.00           C  
HETATM   45  C34 UNL     1       9.148  -3.351  -1.175  1.00  0.00           C  
HETATM   46  C35 UNL     1       9.450  -4.746  -0.688  1.00  0.00           C  
HETATM   47  C36 UNL     1      10.853  -4.924  -0.205  1.00  0.00           C  
HETATM   48  C37 UNL     1      10.993  -6.365   0.252  1.00  0.00           C  
HETATM   49  C38 UNL     1      10.731  -7.364  -0.823  1.00  0.00           C  
HETATM   50  H1  UNL     1     -12.655  -7.763  -1.139  1.00  0.00           H  
HETATM   51  H2  UNL     1     -13.575  -7.647   0.402  1.00  0.00           H  
HETATM   52  H3  UNL     1     -12.589  -9.147  -0.009  1.00  0.00           H  
HETATM   53  H4  UNL     1     -10.528  -7.831   0.074  1.00  0.00           H  
HETATM   54  H5  UNL     1     -11.399  -7.872   1.619  1.00  0.00           H  
HETATM   55  H6  UNL     1     -12.448  -5.625   1.028  1.00  0.00           H  
HETATM   56  H7  UNL     1     -11.518  -5.673  -0.504  1.00  0.00           H  
HETATM   57  H8  UNL     1      -9.379  -5.717   0.778  1.00  0.00           H  
HETATM   58  H9  UNL     1     -10.300  -5.702   2.296  1.00  0.00           H  
HETATM   59  H10 UNL     1     -11.311  -3.540   1.769  1.00  0.00           H  
HETATM   60  H11 UNL     1      -9.500  -3.467   1.763  1.00  0.00           H  
HETATM   61  H12 UNL     1      -9.698  -3.664  -0.822  1.00  0.00           H  
HETATM   62  H13 UNL     1     -11.440  -3.661  -0.590  1.00  0.00           H  
HETATM   63  H14 UNL     1     -11.403  -1.432   0.551  1.00  0.00           H  
HETATM   64  H15 UNL     1      -9.823   0.146  -0.315  1.00  0.00           H  
HETATM   65  H16 UNL     1      -8.386  -2.401  -1.474  1.00  0.00           H  
HETATM   66  H17 UNL     1      -8.537  -0.795  -2.213  1.00  0.00           H  
HETATM   67  H18 UNL     1      -7.339   0.185  -0.424  1.00  0.00           H  
HETATM   68  H19 UNL     1      -7.117  -1.345   0.460  1.00  0.00           H  
HETATM   69  H20 UNL     1      -6.183  -2.502  -1.391  1.00  0.00           H  
HETATM   70  H21 UNL     1      -6.262  -1.136  -2.485  1.00  0.00           H  
HETATM   71  H22 UNL     1      -4.566  -1.686   0.013  1.00  0.00           H  
HETATM   72  H23 UNL     1      -3.992  -1.629  -1.643  1.00  0.00           H  
HETATM   73  H24 UNL     1      -3.074   0.120  -0.494  1.00  0.00           H  
HETATM   74  H25 UNL     1      -4.135   0.835  -1.783  1.00  0.00           H  
HETATM   75  H26 UNL     1      -4.500   0.833   1.230  1.00  0.00           H  
HETATM   76  H27 UNL     1      -5.744   1.532   0.149  1.00  0.00           H  
HETATM   77  H28 UNL     1      -4.338   3.269   0.861  1.00  0.00           H  
HETATM   78  H29 UNL     1      -4.061   3.008  -0.874  1.00  0.00           H  
HETATM   79  H30 UNL     1       0.261   2.175  -1.517  1.00  0.00           H  
HETATM   80  H31 UNL     1       0.001   1.303   0.007  1.00  0.00           H  
HETATM   81  H32 UNL     1      -0.102   3.386   1.290  1.00  0.00           H  
HETATM   82  H33 UNL     1      -1.169   4.830  -0.487  1.00  0.00           H  
HETATM   83  H34 UNL     1       0.475   4.811  -1.339  1.00  0.00           H  
HETATM   84  H35 UNL     1      -0.093   6.464  -2.430  1.00  0.00           H  
HETATM   85  H36 UNL     1       0.311   9.621   0.803  1.00  0.00           H  
HETATM   86  H37 UNL     1       1.319   8.387   1.591  1.00  0.00           H  
HETATM   87  H38 UNL     1       2.330  10.593  -0.310  1.00  0.00           H  
HETATM   88  H39 UNL     1       2.249  11.659   1.514  1.00  0.00           H  
HETATM   89  H40 UNL     1       3.687   8.419   1.272  1.00  0.00           H  
HETATM   90  H41 UNL     1       3.509   8.523  -0.512  1.00  0.00           H  
HETATM   91  H42 UNL     1       4.573  10.682  -0.223  1.00  0.00           H  
HETATM   92  H43 UNL     1       4.012   4.377   2.474  1.00  0.00           H  
HETATM   93  H44 UNL     1       4.135   2.581   2.494  1.00  0.00           H  
HETATM   94  H45 UNL     1       5.627   3.593   0.867  1.00  0.00           H  
HETATM   95  H46 UNL     1       4.324   4.552   0.141  1.00  0.00           H  
HETATM   96  H47 UNL     1       5.002   2.656  -1.245  1.00  0.00           H  
HETATM   97  H48 UNL     1       3.348   2.255  -0.721  1.00  0.00           H  
HETATM   98  H49 UNL     1       4.263   0.958   1.225  1.00  0.00           H  
HETATM   99  H50 UNL     1       5.889   1.251   0.612  1.00  0.00           H  
HETATM  100  H51 UNL     1       3.582  -0.059  -1.024  1.00  0.00           H  
HETATM  101  H52 UNL     1       5.228   0.323  -1.625  1.00  0.00           H  
HETATM  102  H53 UNL     1       4.888  -2.107  -0.885  1.00  0.00           H  
HETATM  103  H54 UNL     1       4.489  -1.567   0.747  1.00  0.00           H  
HETATM  104  H55 UNL     1       7.084  -0.939  -0.756  1.00  0.00           H  
HETATM  105  H56 UNL     1       6.813  -0.462   0.938  1.00  0.00           H  
HETATM  106  H57 UNL     1       6.409  -2.700   1.675  1.00  0.00           H  
HETATM  107  H58 UNL     1       6.688  -3.385   0.060  1.00  0.00           H  
HETATM  108  H59 UNL     1       8.597  -1.735   1.819  1.00  0.00           H  
HETATM  109  H60 UNL     1       8.668  -3.520   1.602  1.00  0.00           H  
HETATM  110  H61 UNL     1      10.379  -2.253   0.256  1.00  0.00           H  
HETATM  111  H62 UNL     1       9.065  -1.323  -0.498  1.00  0.00           H  
HETATM  112  H63 UNL     1       9.831  -3.124  -2.017  1.00  0.00           H  
HETATM  113  H64 UNL     1       8.096  -3.333  -1.516  1.00  0.00           H  
HETATM  114  H65 UNL     1       9.262  -5.491  -1.484  1.00  0.00           H  
HETATM  115  H66 UNL     1       8.773  -5.028   0.160  1.00  0.00           H  
HETATM  116  H67 UNL     1      11.535  -4.812  -1.071  1.00  0.00           H  
HETATM  117  H68 UNL     1      11.129  -4.285   0.645  1.00  0.00           H  
HETATM  118  H69 UNL     1      10.290  -6.585   1.105  1.00  0.00           H  
HETATM  119  H70 UNL     1      12.004  -6.565   0.686  1.00  0.00           H  
HETATM  120  H71 UNL     1      11.046  -7.044  -1.830  1.00  0.00           H  
HETATM  121  H72 UNL     1       9.651  -7.692  -0.820  1.00  0.00           H  
HETATM  122  H73 UNL     1      11.289  -8.304  -0.552  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8    8   63
CONECT    8    9   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   79   80
CONECT   20   21   32   81
CONECT   21   22   82   83
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   84
CONECT   26   27
CONECT   27   28   85   86
CONECT   28   29   30   87
CONECT   29   88
CONECT   30   31   89   90
CONECT   31   91
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   92   93
CONECT   36   37   94   95
CONECT   37   38   96   97
CONECT   38   39   98   99
CONECT   39   40  100  101
CONECT   40   41  102  103
CONECT   41   42  104  105
CONECT   42   43  106  107
CONECT   43   44  108  109
CONECT   44   45  110  111
CONECT   45   46  112  113
CONECT   46   47  114  115
CONECT   47   48  116  117
CONECT   48   49  118  119
CONECT   49  120  121  122
END

HMDB0010585
     RDKit          3D
PG(16:1(9Z)/16:0)
122121  0  0  0  0  0  0  0  0999 V2000
  -12.6535   -8.0492   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4259   -7.4747    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5048   -5.9460    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3050   -5.3533    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3917   -3.8625    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4596   -3.2694   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5445   -1.8138   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6818   -0.9390   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5041   -1.3594   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2058   -0.8860   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0838   -1.3586   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -1.0684   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    0.2699   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098    1.2300    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    2.5342    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    2.3870    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    2.2667    1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    2.3826   -0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    2.2640   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    3.4314    0.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0705    4.7505   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    5.8160    0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    7.2460   -0.3279 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2307    7.8784    0.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    6.9383   -1.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    8.3026   -0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    9.0406    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    9.9840    0.5888 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5052   10.7267    1.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    9.1090    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    9.8964    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    3.4533    0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    3.4129    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    3.3431    2.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    3.4472    1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359    3.5636    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    2.4380   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    1.1330    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    0.0326   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -1.2752   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5669   -1.2000    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -2.5541    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4412   -2.5822    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439   -2.3159   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1479   -3.3514   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4497   -4.7458   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8528   -4.9239   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9929   -6.3654    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7310   -7.3642   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6546   -7.7632   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5755   -7.6466    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5894   -9.1474   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5281   -7.8308    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3995   -7.8719    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4485   -5.6255    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5178   -5.6728   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3789   -5.7166    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2998   -5.7019    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3114   -3.5396    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5003   -3.4673    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6981   -3.6643   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4395   -3.6612   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4029   -1.4321    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8231    0.1458   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3857   -2.4008   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5368   -0.7954   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3387    0.1855   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169   -1.3451    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826   -2.5018   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2619   -1.1362   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -1.6863    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -1.6290   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    0.1205   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    0.8347   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995    0.8327    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445    1.5320    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    3.2692    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    3.0085   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    2.1748   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.3027    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    3.3858    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    4.8298   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    4.8111   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    6.4644   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108    9.6213    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    8.3874    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   10.5930   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   11.6593    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    8.4187    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    8.5233   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   10.6822   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    4.3768    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    2.5814    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    3.5929    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242    4.5520    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    2.6558   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    2.2546   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.9575    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    1.2512    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.0589   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.3230   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883   -2.1067   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -1.5666    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -0.9386   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -0.4620    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092   -2.7001    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -3.3845    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969   -1.7354    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6676   -3.5199    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789   -2.2525    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648   -1.3228   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   -3.1242   -2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955   -3.3327   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2618   -5.4915   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7731   -5.0282    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5353   -4.8123   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1287   -4.2854    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2898   -6.5854    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0043   -6.5646    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0458   -7.0438   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509   -7.6921   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2886   -8.3035   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

Synonyms

Value	Source
PG(32:1)	Lipid Annotator, HMDB
PG(16:1(9Z)/16:0)	Lipid Annotator
GPG(16:1/16:0)	Lipid Annotator, HMDB
PG(16:1/16:0)	Lipid Annotator, HMDB
GPG(32:1)	Lipid Annotator, HMDB
1-(9Z-hexadecenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-glycerol)	Lipid Annotator, HMDB
1-palmitoleoyl-2-palmitoyl-sn-glycero-3-phosphoglycerol	Lipid Annotator, HMDB
Phosphatidylglycerol(32:1)	Lipid Annotator, HMDB
1-(9Z-hexadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoglycerol	Lipid Annotator, HMDB
Phosphatidylglycerol(16:1/16:0)	Lipid Annotator, HMDB
GPG(16:1N7/16:0)	HMDB
GPG(16:1W7/16:0)	HMDB
PG(16:1N7/16:0)	HMDB
PG(16:1W7/16:0)	HMDB
Phosphatidylglycerol(16:1n7/16:0)	HMDB
Phosphatidylglycerol(16:1W7/16:0)	HMDB

Molecular Formula

C₃₈H₇₃O₁₀P

Average Mass

720.954

Monoisotopic Mass

720.494135068

IUPAC Name

[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy]phosphinic acid

Traditional Name

(2S)-2,3-dihydroxypropoxy((2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,35-36,39-40H,3-12,14,16-34H2,1-2H3,(H,43,44)/b15-13-/t35-,36+/m0/s1

InChI Key

JZMVGKUGUWBISQ-BWTMDTOGSA-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. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.

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 (LMGP04010207 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00014 g/L	ALOGPS
logP	7.73	ALOGPS
logP	10.58	ChemAxon
logS	-6.7	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	39	ChemAxon
Refractivity	196.43 m³·mol⁻¹	ChemAxon
Polarizability	86.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gki-4290711700-b2d721820faf31ee367c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00p1-6291411200-32a7732218a31f4ef3fe	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9262221000-2efddd0bb231243ec526	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uy0-0190401300-959059a275faa0c6b56e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ufr-5291100000-4e000d107fdd3f2a87a5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9020000000-75b24a6d47a55e02280e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000000900-dbc822615d212739308e	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-10k9-0091300400-7b0bf000719096af4470	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-10k9-0191300400-faaabd9809053c30be52	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues

Tissue Locations

All Tissues

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192731	Acyl-CoA:lysophosphatidylglycerol acyltransferase 1	Enzyme	Q92604	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018643	Water	Phosphate	Phosphatidylglycerophosphatase B	Dephosphorylation	PathBank	31602464
MMDBr0020776	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0020778	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0020780	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0020783	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0020785	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0020787	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0020789	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0020791	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0020793	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0020795	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0020797	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0020798	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0021042	PE(16:0/16:1(9Z))	Ethanolamine	Cardiolipin synthase C	Synthesis	PathBank	31602464
MMDBr0021043	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022140	PG(16:1(9Z)/16:0)	Ethanolamine	Cardiolipin synthase C	Synthesis	PathBank	31602464
MMDBr0022141	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022229	PG(16:1(9Z)/16:0)	Ethanolamine	Cardiolipin synthase C	Synthesis	PathBank	31602464
MMDBr0022230	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022273	PG(16:1(9Z)/16:0)	Ethanolamine	Cardiolipin synthase C	Synthesis	PathBank	31602464
MMDBr0022274	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022458	PG(16:1(9Z)/16:0)	Ethanolamine	Cardiolipin synthase C	Synthesis	PathBank	31602464
MMDBr0022459	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022575	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022579	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022583	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022585	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022587	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022609	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022613	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022623	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022625	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022627	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0022812	PG(16:1(9Z)/16:0)	Ethanolamine	Cardiolipin synthase C	Synthesis	PathBank	31602464
MMDBr0022813	PG(16:1(9Z)/16:0)	Glycerol	Cardiolipin synthase A	Synthesis	PathBank	31602464
MMDBr0037782	PG(16:1(9Z)/16:0)	(9Z)-hexadecenoic acid	Not Available		RHEA	34755880

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0010585

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027735

KNApSAcK ID

Not Available

Chemspider ID

24768084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52926472

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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

Showing metabocard for PG(16:1(9Z)/16:0) (MMDBc0029892)

MOL for #<Metabolite:0x00007fa4b49f9d30>

3D MOL for #<Metabolite:0x00007fa4b49f9d30>

3D SDF for #<Metabolite:0x00007fa4b49f9d30>

3D-SDF for #<Metabolite:0x00007fa4b49f9d30>

PDB for #<Metabolite:0x00007fa4b49f9d30>

3D PDB for #<Metabolite:0x00007fa4b49f9d30>

SMILES for #<Metabolite:0x00007fa4b49f9d30>

INCHI for #<Metabolite:0x00007fa4b49f9d30>

Structure for #<Metabolite:0x00007fa4b49f9d30>

3D Structure for #<Metabolite:0x00007fa4b49f9d30>