MiMeDB: Showing metabocard for PG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) (MMDBc0032184)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:05:54 UTC

Update Date

2024-04-30 19:54:30 UTC

Metabolite ID

MMDBc0032184

Metabolite Identification

Common Name

PG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)

Description

PG(16:0/22:5(7Z,10Z,13Z,16Z,19Z)) 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(16:0/22:5(7Z,10Z,13Z,16Z,19Z)), in particular, consists of one hexadecanoyl chain to the C-1 atom, and one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl 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(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)
  Mrv1652309181707382D          

 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
    6.1877  -24.1369    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
    3.9344  -24.1369    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
    1.6811  -24.1369    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
   -0.5722  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538  -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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41  6  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0116621
     RDKit          3D
PG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)
132131  0  0  0  0  0  0  0  0999 V2000
   15.4296    2.3348   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2650    2.8663   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9785    4.2573   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8200    4.6414   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6437    3.7527   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    4.2382   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297    3.5379    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3392    2.1461    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7867    2.0558    1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050    1.2670    2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    0.3765    2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439   -1.0336    2.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907   -2.0035    1.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9343   -1.8369    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7904   -2.7265    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010   -2.3828   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -0.9738   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.6807    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    0.6810    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    0.9445   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -0.0550   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.0480   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    0.7874    0.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.0447   -0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -1.0968    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -2.3610    0.5121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5031   -2.4929   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -1.6016   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   -1.8151   -3.0662 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4570   -2.4486   -3.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -0.3733   -3.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624   -2.9041   -3.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -4.1587   -3.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653   -5.1486   -4.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4233   -4.8220   -5.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -6.5119   -4.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316   -7.4820   -4.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -2.5179    1.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -3.4680    2.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -4.1980    2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -3.7517    3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000   -3.3189    3.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157   -1.8590    2.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4060   -1.6284    2.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7205   -0.1811    2.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2235   -0.0646    2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6346    1.3441    1.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1367    1.3949    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6473    2.7685    1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0658    3.2965    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5864    4.6234   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0316    4.7893   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6565    4.1223   -1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6972    2.6564   -1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3958    1.9153   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2626    2.5752   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4341    1.2345   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3944    2.7619   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4176    2.2264   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5992    2.9033    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7457    5.0414   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6814    5.7032   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006    4.0115   -2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    2.7057   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1844    5.2710   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0829    3.9948    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4896    1.4467    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1520    1.8253   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6438    2.6948    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6086    1.2639    3.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    0.6130    3.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    0.5371    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7983   -1.2319    3.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058   -3.0177    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8287   -0.8033    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7566   -2.2531   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841   -3.7977    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -3.1092   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002   -0.2433   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615   -0.9708   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -0.8257    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -1.4870    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954    0.8175    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.4153    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748    0.9475   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    1.9416   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -1.0755   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165    0.2723   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -0.2051    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -1.2437    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -3.1853    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -2.3206   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -3.5621   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    0.1314   -4.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504   -4.5762   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -3.9852   -4.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566   -5.2691   -3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1899   -5.4678   -4.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

PG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)
  Mrv1652309181707382D          

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M  END
> <DATABASE_ID>
MMDBc0032184

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,41-42,45-46H,3-4,6,8-10,12,14-16,19,22-23,26-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-17-,21-20-,25-24-/t41-,42+/m0/s1

> <INCHI_KEY>
IUTIUWYTMFXMMO-RUVFBLPJSA-N

> <FORMULA>
C44H77O10P

> <MOLECULAR_WEIGHT>
797.064

> <EXACT_MASS>
796.525435677

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
93.7724477864314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.21

> <JCHEM_LOGP>
11.794855226000001

> <ALOGPS_LOGS>
-7.00

> <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>
7.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116621
     RDKit          3D
PG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)
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(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)                 
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      11.550 -45.055   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       7.344 -45.055   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       3.138 -45.055   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      -1.068 -45.055   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.401 -45.827   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.734 -45.055   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.274 -45.055   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.607 -45.827   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.940 -45.055   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.626 -48.051   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      22.626 -49.491   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      21.293 -47.279   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.960 -48.051   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.627 -47.279   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.294 -48.051   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.961 -47.279   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.628 -48.051   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.295 -47.279   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.961 -48.051   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.628 -47.279   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.295 -48.051   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.962 -47.279   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.629 -48.051   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.296 -47.279   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.963 -48.051   0.000  0.00  0.00           C+0
HETATM   57  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   41                                                       
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   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41    6   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

COMPND    HMDB0116621
HETATM    1  C1  UNL     1      15.430   2.335  -1.372  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.265   2.866  -0.527  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.978   4.257  -0.905  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.820   4.641  -1.376  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.644   3.753  -1.594  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.520   4.238  -0.770  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.930   3.538   0.156  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.339   2.146   0.483  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.787   2.056   1.903  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.205   1.267   2.757  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.073   0.377   2.502  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.444  -1.034   2.767  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.391  -2.004   1.914  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.934  -1.837   0.515  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.790  -2.727   0.299  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.601  -2.383  -0.039  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.204  -0.974  -0.269  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.106  -0.681   0.729  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.513   0.681   0.638  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.867   0.944  -0.708  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.776  -0.055  -1.000  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.678  -0.048  -0.012  1.00  0.00           C  
HETATM   23  O1  UNL     1       1.530   0.787   0.910  1.00  0.00           O  
HETATM   24  O2  UNL     1       0.677  -1.045  -0.052  1.00  0.00           O  
HETATM   25  C23 UNL     1      -0.394  -1.097   0.862  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.174  -2.361   0.512  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.503  -2.493  -0.928  1.00  0.00           C  
HETATM   28  O3  UNL     1      -2.422  -1.602  -1.425  1.00  0.00           O  
HETATM   29  P1  UNL     1      -2.734  -1.815  -3.066  1.00  0.00           P  
HETATM   30  O4  UNL     1      -1.457  -2.449  -3.641  1.00  0.00           O  
HETATM   31  O5  UNL     1      -2.957  -0.373  -3.885  1.00  0.00           O  
HETATM   32  O6  UNL     1      -3.962  -2.904  -3.383  1.00  0.00           O  
HETATM   33  C26 UNL     1      -3.495  -4.159  -3.744  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.565  -5.149  -4.022  1.00  0.00           C  
HETATM   35  O7  UNL     1      -5.423  -4.822  -5.045  1.00  0.00           O  
HETATM   36  C28 UNL     1      -3.955  -6.512  -4.293  1.00  0.00           C  
HETATM   37  O8  UNL     1      -4.932  -7.482  -4.378  1.00  0.00           O  
HETATM   38  O9  UNL     1      -2.264  -2.518   1.399  1.00  0.00           O  
HETATM   39  C29 UNL     1      -2.278  -3.468   2.389  1.00  0.00           C  
HETATM   40  O10 UNL     1      -1.215  -4.198   2.441  1.00  0.00           O  
HETATM   41  C30 UNL     1      -3.316  -3.752   3.373  1.00  0.00           C  
HETATM   42  C31 UNL     1      -4.700  -3.319   3.066  1.00  0.00           C  
HETATM   43  C32 UNL     1      -4.916  -1.859   2.836  1.00  0.00           C  
HETATM   44  C33 UNL     1      -6.406  -1.628   2.580  1.00  0.00           C  
HETATM   45  C34 UNL     1      -6.720  -0.181   2.317  1.00  0.00           C  
HETATM   46  C35 UNL     1      -8.224  -0.065   2.113  1.00  0.00           C  
HETATM   47  C36 UNL     1      -8.635   1.344   1.819  1.00  0.00           C  
HETATM   48  C37 UNL     1     -10.137   1.395   1.652  1.00  0.00           C  
HETATM   49  C38 UNL     1     -10.647   2.769   1.330  1.00  0.00           C  
HETATM   50  C39 UNL     1     -10.066   3.297   0.032  1.00  0.00           C  
HETATM   51  C40 UNL     1     -10.586   4.623  -0.343  1.00  0.00           C  
HETATM   52  C41 UNL     1     -12.032   4.789  -0.615  1.00  0.00           C  
HETATM   53  C42 UNL     1     -12.657   4.122  -1.757  1.00  0.00           C  
HETATM   54  C43 UNL     1     -12.697   2.656  -1.900  1.00  0.00           C  
HETATM   55  C44 UNL     1     -13.396   1.915  -0.807  1.00  0.00           C  
HETATM   56  H1  UNL     1      15.263   2.575  -2.430  1.00  0.00           H  
HETATM   57  H2  UNL     1      15.434   1.235  -1.245  1.00  0.00           H  
HETATM   58  H3  UNL     1      16.394   2.762  -1.014  1.00  0.00           H  
HETATM   59  H4  UNL     1      13.418   2.226  -0.676  1.00  0.00           H  
HETATM   60  H5  UNL     1      14.599   2.903   0.551  1.00  0.00           H  
HETATM   61  H6  UNL     1      14.746   5.041  -0.803  1.00  0.00           H  
HETATM   62  H7  UNL     1      12.681   5.703  -1.638  1.00  0.00           H  
HETATM   63  H8  UNL     1      11.301   4.011  -2.682  1.00  0.00           H  
HETATM   64  H9  UNL     1      11.827   2.706  -1.653  1.00  0.00           H  
HETATM   65  H10 UNL     1      10.184   5.271  -0.981  1.00  0.00           H  
HETATM   66  H11 UNL     1       9.083   3.995   0.729  1.00  0.00           H  
HETATM   67  H12 UNL     1       9.490   1.447   0.258  1.00  0.00           H  
HETATM   68  H13 UNL     1      11.152   1.825  -0.185  1.00  0.00           H  
HETATM   69  H14 UNL     1      11.644   2.695   2.197  1.00  0.00           H  
HETATM   70  H15 UNL     1      10.609   1.264   3.800  1.00  0.00           H  
HETATM   71  H16 UNL     1       8.308   0.613   3.337  1.00  0.00           H  
HETATM   72  H17 UNL     1       8.518   0.537   1.602  1.00  0.00           H  
HETATM   73  H18 UNL     1       9.798  -1.232   3.816  1.00  0.00           H  
HETATM   74  H19 UNL     1       9.706  -3.018   2.253  1.00  0.00           H  
HETATM   75  H20 UNL     1       8.829  -0.803   0.244  1.00  0.00           H  
HETATM   76  H21 UNL     1       9.757  -2.253  -0.173  1.00  0.00           H  
HETATM   77  H22 UNL     1       7.984  -3.798   0.446  1.00  0.00           H  
HETATM   78  H23 UNL     1       5.773  -3.109  -0.188  1.00  0.00           H  
HETATM   79  H24 UNL     1       7.000  -0.243  -0.283  1.00  0.00           H  
HETATM   80  H25 UNL     1       5.762  -0.971  -1.310  1.00  0.00           H  
HETATM   81  H26 UNL     1       5.476  -0.826   1.764  1.00  0.00           H  
HETATM   82  H27 UNL     1       4.331  -1.487   0.583  1.00  0.00           H  
HETATM   83  H28 UNL     1       3.795   0.818   1.441  1.00  0.00           H  
HETATM   84  H29 UNL     1       5.319   1.415   0.762  1.00  0.00           H  
HETATM   85  H30 UNL     1       4.575   0.947  -1.532  1.00  0.00           H  
HETATM   86  H31 UNL     1       3.396   1.942  -0.652  1.00  0.00           H  
HETATM   87  H32 UNL     1       3.165  -1.075  -1.197  1.00  0.00           H  
HETATM   88  H33 UNL     1       2.317   0.272  -1.975  1.00  0.00           H  
HETATM   89  H34 UNL     1      -1.026  -0.205   0.844  1.00  0.00           H  
HETATM   90  H35 UNL     1       0.023  -1.244   1.875  1.00  0.00           H  
HETATM   91  H36 UNL     1      -0.439  -3.185   0.786  1.00  0.00           H  
HETATM   92  H37 UNL     1      -0.543  -2.321  -1.503  1.00  0.00           H  
HETATM   93  H38 UNL     1      -1.739  -3.562  -1.123  1.00  0.00           H  
HETATM   94  H39 UNL     1      -2.116   0.131  -4.043  1.00  0.00           H  
HETATM   95  H40 UNL     1      -2.750  -4.576  -3.054  1.00  0.00           H  
HETATM   96  H41 UNL     1      -2.935  -3.985  -4.712  1.00  0.00           H  
HETATM   97  H42 UNL     1      -5.157  -5.269  -3.066  1.00  0.00           H  
HETATM   98  H43 UNL     1      -6.190  -5.468  -4.998  1.00  0.00           H  
HETATM   99  H44 UNL     1      -3.283  -6.791  -3.436  1.00  0.00           H  
HETATM  100  H45 UNL     1      -3.306  -6.473  -5.201  1.00  0.00           H  
HETATM  101  H46 UNL     1      -4.998  -8.032  -3.541  1.00  0.00           H  
HETATM  102  H47 UNL     1      -2.997  -3.462   4.418  1.00  0.00           H  
HETATM  103  H48 UNL     1      -3.359  -4.887   3.451  1.00  0.00           H  
HETATM  104  H49 UNL     1      -5.054  -3.906   2.184  1.00  0.00           H  
HETATM  105  H50 UNL     1      -5.342  -3.693   3.921  1.00  0.00           H  
HETATM  106  H51 UNL     1      -4.317  -1.495   1.980  1.00  0.00           H  
HETATM  107  H52 UNL     1      -4.607  -1.305   3.732  1.00  0.00           H  
HETATM  108  H53 UNL     1      -6.715  -2.232   1.706  1.00  0.00           H  
HETATM  109  H54 UNL     1      -6.911  -1.977   3.513  1.00  0.00           H  
HETATM  110  H55 UNL     1      -6.200   0.155   1.384  1.00  0.00           H  
HETATM  111  H56 UNL     1      -6.437   0.431   3.192  1.00  0.00           H  
HETATM  112  H57 UNL     1      -8.523  -0.684   1.223  1.00  0.00           H  
HETATM  113  H58 UNL     1      -8.723  -0.433   3.038  1.00  0.00           H  
HETATM  114  H59 UNL     1      -8.351   2.060   2.604  1.00  0.00           H  
HETATM  115  H60 UNL     1      -8.210   1.613   0.826  1.00  0.00           H  
HETATM  116  H61 UNL     1     -10.624   1.105   2.627  1.00  0.00           H  
HETATM  117  H62 UNL     1     -10.506   0.645   0.926  1.00  0.00           H  
HETATM  118  H63 UNL     1     -10.336   3.451   2.169  1.00  0.00           H  
HETATM  119  H64 UNL     1     -11.731   2.811   1.314  1.00  0.00           H  
HETATM  120  H65 UNL     1     -10.084   2.581  -0.786  1.00  0.00           H  
HETATM  121  H66 UNL     1      -8.958   3.443   0.240  1.00  0.00           H  
HETATM  122  H67 UNL     1     -10.041   4.916  -1.303  1.00  0.00           H  
HETATM  123  H68 UNL     1     -10.251   5.431   0.376  1.00  0.00           H  
HETATM  124  H69 UNL     1     -12.610   4.625   0.352  1.00  0.00           H  
HETATM  125  H70 UNL     1     -12.179   5.923  -0.746  1.00  0.00           H  
HETATM  126  H71 UNL     1     -12.111   4.510  -2.695  1.00  0.00           H  
HETATM  127  H72 UNL     1     -13.705   4.557  -1.962  1.00  0.00           H  
HETATM  128  H73 UNL     1     -11.772   2.145  -2.170  1.00  0.00           H  
HETATM  129  H74 UNL     1     -13.359   2.464  -2.832  1.00  0.00           H  
HETATM  130  H75 UNL     1     -12.669   1.308  -0.219  1.00  0.00           H  
HETATM  131  H76 UNL     1     -14.056   2.546  -0.206  1.00  0.00           H  
HETATM  132  H77 UNL     1     -14.076   1.140  -1.266  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4    4   61
CONECT    4    5   62
CONECT    5    6   63   64
CONECT    6    7    7   65
CONECT    7    8   66
CONECT    8    9   67   68
CONECT    9   10   10   69
CONECT   10   11   70
CONECT   11   12   71   72
CONECT   12   13   13   73
CONECT   13   14   74
CONECT   14   15   75   76
CONECT   15   16   16   77
CONECT   16   17   78
CONECT   17   18   79   80
CONECT   18   19   81   82
CONECT   19   20   83   84
CONECT   20   21   85   86
CONECT   21   22   87   88
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   89   90
CONECT   26   27   38   91
CONECT   27   28   92   93
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   94
CONECT   32   33
CONECT   33   34   95   96
CONECT   34   35   36   97
CONECT   35   98
CONECT   36   37   99  100
CONECT   37  101
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42  102  103
CONECT   42   43  104  105
CONECT   43   44  106  107
CONECT   44   45  108  109
CONECT   45   46  110  111
CONECT   46   47  112  113
CONECT   47   48  114  115
CONECT   48   49  116  117
CONECT   49   50  118  119
CONECT   50   51  120  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

HMDB0116621
     RDKit          3D
PG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)
132131  0  0  0  0  0  0  0  0999 V2000
   15.4296    2.3348   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2650    2.8663   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9785    4.2573   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8200    4.6414   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6437    3.7527   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    4.2382   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297    3.5379    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3392    2.1461    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7867    2.0558    1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050    1.2670    2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    0.3765    2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439   -1.0336    2.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907   -2.0035    1.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9343   -1.8369    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7904   -2.7265    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010   -2.3828   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -0.9738   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.6807    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    0.6810    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    0.9445   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -0.0550   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.0480   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    0.7874    0.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.0447   -0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -1.0968    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -2.3610    0.5121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5031   -2.4929   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -1.6016   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   -1.8151   -3.0662 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4570   -2.4486   -3.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -0.3733   -3.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624   -2.9041   -3.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -4.1587   -3.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653   -5.1486   -4.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4233   -4.8220   -5.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
1-clupanodonoyl-2-palmitoyl-sn-glycero-3-phospho-(1'-glycerol)	SMPDB, HMDB
1-clupanodonoyl-2-palmitoyl-sn-glycero-3-phosphoglycerol	SMPDB, HMDB
PG(22:5/16:0)	SMPDB, HMDB
PG(22:5n3/16:0)	SMPDB, HMDB
PG(22:5w3/16:0)	SMPDB, HMDB
PG(38:5)	SMPDB, HMDB
Phosphatidylglycerol(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)	SMPDB, HMDB
Phosphatidylglycerol(22:5/16:0)	SMPDB, HMDB
Phosphatidylglycerol(22:5n3/16:0)	SMPDB, HMDB
Phosphatidylglycerol(22:5w3/16:0)	SMPDB, HMDB
Phosphatidylglycerol(38:5)	SMPDB, HMDB
PG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)	SMPDB
PG(38:5)	Lipid Annotator
PG(22:5/16:0)	Lipid Annotator
1-docosapentaenoyl-2-palmitoyl-sn-glycero-3-phosphoglycerol	Lipid Annotator, HMDB
GPG(38:5)	Lipid Annotator, HMDB
1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-glycerol)	Lipid Annotator, HMDB
GPG(22:5/16:0)	Lipid Annotator, HMDB
Phosphatidylglycerol(22:5/16:0)	Lipid Annotator
1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoglycerol	Lipid Annotator, HMDB

Molecular Formula

C₄₄H₇₇O₁₀P

Average Mass

797.064

Monoisotopic Mass

796.525435677

IUPAC Name

[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy]phosphinic acid

Traditional Name

(2S)-2,3-dihydroxypropoxy((2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,41-42,45-46H,3-4,6,8-10,12,14-16,19,22-23,26-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-17-,21-20-,25-24-/t41-,42+/m0/s1

InChI Key

IUTIUWYTMFXMMO-RUVFBLPJSA-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.9e-05 g/L	ALOGPS
logP	8.21	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	93.77 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	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-4175352900-544e48d51ad60f24d74a	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0570-5294221400-e4d5880f24993ee3c6b8	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0c2i-9265112000-411f8a8d3cbcfbcf09b1	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06vi-1149120500-b6417cd7a9e601fb7efa	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-6229100100-877a02530cdd2509ad26	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9011000000-aac0a3cb9c2fc22eb72f	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000000900-9869f21529424c0a4adf	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6s-0179320700-8908ba5b067a32ea58f0	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a92-0279320700-bea8cb3cea623e00c933	2021-09-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

All Tissues

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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

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

HMDB0116621

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131823258

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(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) (MMDBc0032184)

MOL for #<Metabolite:0x00007fecf4186d50>

3D MOL for #<Metabolite:0x00007fecf4186d50>

3D SDF for #<Metabolite:0x00007fecf4186d50>

3D-SDF for #<Metabolite:0x00007fecf4186d50>

PDB for #<Metabolite:0x00007fecf4186d50>

3D PDB for #<Metabolite:0x00007fecf4186d50>

SMILES for #<Metabolite:0x00007fecf4186d50>

INCHI for #<Metabolite:0x00007fecf4186d50>

Structure for #<Metabolite:0x00007fecf4186d50>

3D Structure for #<Metabolite:0x00007fecf4186d50>