MiMeDB: Showing metabocard for PG(18:0/18:1(11Z)) (MMDBc0032193)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:06:17 UTC

Update Date

2024-04-30 19:54:33 UTC

Metabolite ID

MMDBc0032193

Metabolite Identification

Common Name

PG(18:0/18:1(11Z))

Description

PG(18:1(11Z)/18:0) 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(18:1(11Z)/18:0), in particular, consists of one 11Z-octadecenoyl chain to the C-1 atom, and one octadecanoyl 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


  Mrv0541 02241201092D          

 55 54  0  0  1  0            999 V2000
   20.1010  -10.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4259  -10.7065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7507  -10.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7761  -10.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0756  -10.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8991  -11.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4512  -10.3168    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0614   -9.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8410  -10.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1263   -9.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8014  -10.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4765   -9.9270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1517  -10.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0136  -11.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7895   -9.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0529   -9.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8645   -9.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150  -10.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295  -10.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440  -10.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584  -10.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729  -10.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874  -10.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019  -10.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2164  -10.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309  -10.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6453  -10.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3598  -10.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0743  -10.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7888  -10.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5033  -10.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2177  -10.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322  -10.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6467  -10.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3611  -10.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3611   -9.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385  -11.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530  -11.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4674  -11.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1819  -11.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8964  -11.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6109  -11.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3254  -11.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0398  -11.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7543  -11.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4688  -11.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1832  -11.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977  -11.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6122  -11.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3267  -11.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0412  -11.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7557  -11.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701  -11.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1846  -11.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1846  -12.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  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
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
  5 35  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  2  0  0  0  0
  6 54  1  0  0  0  0
M  END

HMDB0010603
     RDKit          3D
PG(18:0/18:1(11Z))
134133  0  0  0  0  0  0  0  0999 V2000
   13.6989    3.3970    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356    4.6064    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4786    5.2146    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5440    4.2191    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0121    3.7813    3.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9550    2.7746    3.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8832    1.6405    2.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8031    1.2711    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    1.9706    2.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    1.3058    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7415    0.1601    2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854   -1.0602    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327   -2.1889    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285   -1.7823   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086   -2.9064   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -3.1457    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -1.8795    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -1.5115   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -0.9910   -2.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -1.7653   -1.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -1.4588   -2.9496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1734   -0.5822   -3.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -1.1253   -2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -1.3103   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.9967   -0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187   -1.9198   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651   -0.8853   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -0.2397   -1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    0.7993   -2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322    0.5788   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6878    0.3387   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2007    0.1156   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9704    1.2720   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7463    2.5521   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1716    2.4292    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6419    2.0749    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0121    1.9921    2.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4650    1.6104    2.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3639    2.5996    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2731    3.9894    2.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6375    4.0312    4.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0557    3.5409    4.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -2.8037   -3.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -2.5946   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -4.1128   -5.6001 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7001   -4.0940   -7.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -4.4592   -5.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -5.2735   -4.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -6.3483   -4.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -7.4063   -3.7483 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1804   -7.8425   -4.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -6.8053   -2.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -6.3937   -1.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    3.4907   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5637    3.4185   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6035    2.4432    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5188    5.3608    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3099    4.2925    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0541    5.5215    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5222    6.1107    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5067    4.6277    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4807    3.2996    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    4.6495    3.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0052    3.3261    3.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0239    3.3142    3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3452    2.4559    4.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8075    1.0416    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    0.3979    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2974    2.2273    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214    3.0395    2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6226    0.9392    3.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993    2.0642    2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -0.0843    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965    0.5093    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129   -1.3668    2.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444   -0.9064    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2866   -3.1261    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -2.2890    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504   -0.8521   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508   -1.5970   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764   -2.6724   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124   -3.8633   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -3.8931   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -3.5223    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243   -1.0647    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -2.1799    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -0.9921   -3.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.4239   -4.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132    0.4310   -2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -2.7224   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -2.4038    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446   -1.5748   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -0.2107    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.0167   -2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    0.2318   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    1.1031   -3.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628    1.7965   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334    1.5573   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5814   -0.2290   -2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478    1.2642   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2593   -0.4912   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4944   -0.8244   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4526    0.0115    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0548    1.0418   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7808    1.4608   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3221    3.3591   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241201092D          

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M  END
> <DATABASE_ID>
MMDBc0032193

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,39-40,43-44H,3-13,15,17-38H2,1-2H3,(H,47,48)/b16-14-/t39-,40+/m0/s1

> <INCHI_KEY>
DLNHWYPDKXOVLH-KBTQSRGQSA-N

> <FORMULA>
C42H81O10P

> <MOLECULAR_WEIGHT>
777.0603

> <EXACT_MASS>
776.556735324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
94.17582333630409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.57

> <JCHEM_LOGP>
12.353404522666665

> <ALOGPS_LOGS>
-6.96

> <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>
214.82950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010603
     RDKit          3D
PG(18:0/18:1(11Z))
134133  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      37.522 -19.258   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.262 -19.985   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.001 -19.258   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      38.782 -19.985   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      33.741 -19.985   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      35.278 -21.441   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      40.042 -19.258   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      39.315 -17.998   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      40.770 -20.518   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      41.302 -18.530   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      42.563 -19.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.823 -18.530   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.083 -19.258   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      37.359 -21.496   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      46.274 -18.462   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      44.899 -17.252   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      42.680 -17.252   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.735 -19.986   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.068 -19.215   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.402 -19.986   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.736 -19.216   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.069 -19.986   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.403 -19.216   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.737 -19.986   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.071 -19.216   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.404 -19.986   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.738 -19.216   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.072 -19.986   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.405 -19.216   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.739 -19.986   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.073 -19.216   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.406 -19.986   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.740 -19.216   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.074 -19.986   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.407 -19.216   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      32.407 -17.675   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.272 -22.211   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.606 -21.441   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.939 -22.211   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.273 -21.441   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.607 -22.211   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.940 -21.441   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.274 -22.211   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.608 -22.211   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.941 -21.441   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.275 -22.211   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.609 -21.441   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.942 -22.211   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.276 -21.441   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      28.610 -22.211   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.944 -21.441   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.277 -22.211   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.611 -21.441   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      33.945 -22.211   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      33.945 -23.751   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   35                                                       
CONECT    6    2   54                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16   17                                             
CONECT   13   12   15                                                       
CONECT   14    2                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   19   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    5                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55    6                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

COMPND    HMDB0010603
HETATM    1  C1  UNL     1      13.699   3.397   0.188  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.836   4.606   1.087  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.479   5.215   1.249  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.544   4.219   1.866  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.012   3.781   3.234  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.955   2.775   3.722  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.883   1.640   2.814  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.803   1.271   2.132  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.539   1.971   2.212  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.342   1.306   2.726  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.741   0.160   2.056  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.585  -1.060   1.955  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.733  -2.189   1.342  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.328  -1.782  -0.038  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.509  -2.906  -0.666  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.267  -3.146   0.117  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.399  -1.879   0.181  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.067  -1.512  -1.204  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.820  -0.991  -2.041  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.757  -1.765  -1.661  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.357  -1.459  -2.950  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.173  -0.582  -3.126  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.966  -1.125  -2.565  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.145  -1.310  -1.213  1.00  0.00           C  
HETATM   25  O4  UNL     1      -0.306  -0.997  -0.349  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.419  -1.920  -0.781  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.565  -0.885  -0.685  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.789  -0.240  -1.990  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.789   0.799  -2.203  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.232   0.579  -1.986  1.00  0.00           C  
HETATM   31  C27 UNL     1      -6.688   0.339  -0.613  1.00  0.00           C  
HETATM   32  C28 UNL     1      -8.201   0.116  -0.547  1.00  0.00           C  
HETATM   33  C29 UNL     1      -8.970   1.272  -1.082  1.00  0.00           C  
HETATM   34  C30 UNL     1      -8.746   2.552  -0.321  1.00  0.00           C  
HETATM   35  C31 UNL     1      -9.172   2.429   1.127  1.00  0.00           C  
HETATM   36  C32 UNL     1     -10.642   2.075   1.237  1.00  0.00           C  
HETATM   37  C33 UNL     1     -11.012   1.992   2.692  1.00  0.00           C  
HETATM   38  C34 UNL     1     -12.465   1.610   2.805  1.00  0.00           C  
HETATM   39  C35 UNL     1     -13.364   2.600   2.145  1.00  0.00           C  
HETATM   40  C36 UNL     1     -13.273   3.989   2.702  1.00  0.00           C  
HETATM   41  C37 UNL     1     -13.638   4.031   4.173  1.00  0.00           C  
HETATM   42  C38 UNL     1     -15.056   3.541   4.389  1.00  0.00           C  
HETATM   43  C39 UNL     1       1.026  -2.804  -3.626  1.00  0.00           C  
HETATM   44  O5  UNL     1       0.611  -2.595  -4.941  1.00  0.00           O  
HETATM   45  P1  UNL     1       0.258  -4.113  -5.600  1.00  0.00           P  
HETATM   46  O6  UNL     1       0.700  -4.094  -7.040  1.00  0.00           O  
HETATM   47  O7  UNL     1      -1.393  -4.459  -5.474  1.00  0.00           O  
HETATM   48  O8  UNL     1       1.175  -5.273  -4.748  1.00  0.00           O  
HETATM   49  C40 UNL     1       0.321  -6.348  -4.508  1.00  0.00           C  
HETATM   50  C41 UNL     1       1.086  -7.406  -3.748  1.00  0.00           C  
HETATM   51  O9  UNL     1       2.180  -7.843  -4.484  1.00  0.00           O  
HETATM   52  C42 UNL     1       1.540  -6.805  -2.430  1.00  0.00           C  
HETATM   53  O10 UNL     1       0.399  -6.394  -1.756  1.00  0.00           O  
HETATM   54  H1  UNL     1      12.788   3.491  -0.463  1.00  0.00           H  
HETATM   55  H2  UNL     1      14.564   3.419  -0.527  1.00  0.00           H  
HETATM   56  H3  UNL     1      13.604   2.443   0.725  1.00  0.00           H  
HETATM   57  H4  UNL     1      14.519   5.361   0.623  1.00  0.00           H  
HETATM   58  H5  UNL     1      14.310   4.292   2.017  1.00  0.00           H  
HETATM   59  H6  UNL     1      12.054   5.521   0.270  1.00  0.00           H  
HETATM   60  H7  UNL     1      12.522   6.111   1.933  1.00  0.00           H  
HETATM   61  H8  UNL     1      10.507   4.628   1.952  1.00  0.00           H  
HETATM   62  H9  UNL     1      11.481   3.300   1.237  1.00  0.00           H  
HETATM   63  H10 UNL     1      11.974   4.650   3.904  1.00  0.00           H  
HETATM   64  H11 UNL     1      13.005   3.326   3.215  1.00  0.00           H  
HETATM   65  H12 UNL     1      10.024   3.314   3.817  1.00  0.00           H  
HETATM   66  H13 UNL     1      11.345   2.456   4.751  1.00  0.00           H  
HETATM   67  H14 UNL     1      11.807   1.042   2.686  1.00  0.00           H  
HETATM   68  H15 UNL     1       9.965   0.398   1.475  1.00  0.00           H  
HETATM   69  H16 UNL     1       8.297   2.227   1.090  1.00  0.00           H  
HETATM   70  H17 UNL     1       8.621   3.040   2.601  1.00  0.00           H  
HETATM   71  H18 UNL     1       7.623   0.939   3.788  1.00  0.00           H  
HETATM   72  H19 UNL     1       6.499   2.064   2.891  1.00  0.00           H  
HETATM   73  H20 UNL     1       5.743  -0.084   2.519  1.00  0.00           H  
HETATM   74  H21 UNL     1       6.497   0.509   0.984  1.00  0.00           H  
HETATM   75  H22 UNL     1       8.113  -1.367   2.853  1.00  0.00           H  
HETATM   76  H23 UNL     1       8.344  -0.906   1.112  1.00  0.00           H  
HETATM   77  H24 UNL     1       7.287  -3.126   1.286  1.00  0.00           H  
HETATM   78  H25 UNL     1       5.797  -2.289   1.965  1.00  0.00           H  
HETATM   79  H26 UNL     1       5.750  -0.852  -0.115  1.00  0.00           H  
HETATM   80  H27 UNL     1       7.251  -1.597  -0.661  1.00  0.00           H  
HETATM   81  H28 UNL     1       5.376  -2.672  -1.722  1.00  0.00           H  
HETATM   82  H29 UNL     1       6.112  -3.863  -0.654  1.00  0.00           H  
HETATM   83  H30 UNL     1       3.619  -3.893  -0.446  1.00  0.00           H  
HETATM   84  H31 UNL     1       4.503  -3.522   1.111  1.00  0.00           H  
HETATM   85  H32 UNL     1       3.924  -1.065   0.725  1.00  0.00           H  
HETATM   86  H33 UNL     1       2.462  -2.180   0.701  1.00  0.00           H  
HETATM   87  H34 UNL     1       2.209  -0.992  -3.516  1.00  0.00           H  
HETATM   88  H35 UNL     1      -0.015  -0.424  -4.228  1.00  0.00           H  
HETATM   89  H36 UNL     1       0.313   0.431  -2.673  1.00  0.00           H  
HETATM   90  H37 UNL     1      -2.674  -2.722  -1.492  1.00  0.00           H  
HETATM   91  H38 UNL     1      -2.269  -2.404   0.197  1.00  0.00           H  
HETATM   92  H39 UNL     1      -4.445  -1.575  -0.477  1.00  0.00           H  
HETATM   93  H40 UNL     1      -3.322  -0.211   0.121  1.00  0.00           H  
HETATM   94  H41 UNL     1      -3.929  -1.017  -2.815  1.00  0.00           H  
HETATM   95  H42 UNL     1      -2.791   0.232  -2.339  1.00  0.00           H  
HETATM   96  H43 UNL     1      -4.666   1.103  -3.316  1.00  0.00           H  
HETATM   97  H44 UNL     1      -4.463   1.796  -1.722  1.00  0.00           H  
HETATM   98  H45 UNL     1      -6.733   1.557  -2.319  1.00  0.00           H  
HETATM   99  H46 UNL     1      -6.581  -0.229  -2.702  1.00  0.00           H  
HETATM  100  H47 UNL     1      -6.448   1.264  -0.007  1.00  0.00           H  
HETATM  101  H48 UNL     1      -6.259  -0.491  -0.061  1.00  0.00           H  
HETATM  102  H49 UNL     1      -8.494  -0.824  -1.045  1.00  0.00           H  
HETATM  103  H50 UNL     1      -8.453   0.012   0.528  1.00  0.00           H  
HETATM  104  H51 UNL     1     -10.055   1.042  -1.036  1.00  0.00           H  
HETATM  105  H52 UNL     1      -8.781   1.461  -2.165  1.00  0.00           H  
HETATM  106  H53 UNL     1      -9.322   3.359  -0.798  1.00  0.00           H  
HETATM  107  H54 UNL     1      -7.680   2.861  -0.303  1.00  0.00           H  
HETATM  108  H55 UNL     1      -8.517   1.749   1.708  1.00  0.00           H  
HETATM  109  H56 UNL     1      -9.057   3.433   1.585  1.00  0.00           H  
HETATM  110  H57 UNL     1     -10.894   1.099   0.792  1.00  0.00           H  
HETATM  111  H58 UNL     1     -11.182   2.874   0.707  1.00  0.00           H  
HETATM  112  H59 UNL     1     -10.801   2.939   3.237  1.00  0.00           H  
HETATM  113  H60 UNL     1     -10.429   1.216   3.228  1.00  0.00           H  
HETATM  114  H61 UNL     1     -12.593   0.644   2.232  1.00  0.00           H  
HETATM  115  H62 UNL     1     -12.777   1.356   3.841  1.00  0.00           H  
HETATM  116  H63 UNL     1     -14.422   2.260   2.311  1.00  0.00           H  
HETATM  117  H64 UNL     1     -13.138   2.632   1.065  1.00  0.00           H  
HETATM  118  H65 UNL     1     -12.309   4.495   2.503  1.00  0.00           H  
HETATM  119  H66 UNL     1     -14.058   4.595   2.177  1.00  0.00           H  
HETATM  120  H67 UNL     1     -12.968   3.355   4.736  1.00  0.00           H  
HETATM  121  H68 UNL     1     -13.530   5.043   4.595  1.00  0.00           H  
HETATM  122  H69 UNL     1     -15.129   2.428   4.304  1.00  0.00           H  
HETATM  123  H70 UNL     1     -15.463   3.901   5.347  1.00  0.00           H  
HETATM  124  H71 UNL     1     -15.679   4.010   3.589  1.00  0.00           H  
HETATM  125  H72 UNL     1       0.250  -3.322  -3.043  1.00  0.00           H  
HETATM  126  H73 UNL     1       1.964  -3.395  -3.575  1.00  0.00           H  
HETATM  127  H74 UNL     1      -1.588  -5.094  -6.217  1.00  0.00           H  
HETATM  128  H75 UNL     1      -0.577  -6.019  -3.950  1.00  0.00           H  
HETATM  129  H76 UNL     1      -0.047  -6.738  -5.472  1.00  0.00           H  
HETATM  130  H77 UNL     1       0.367  -8.241  -3.523  1.00  0.00           H  
HETATM  131  H78 UNL     1       1.830  -8.305  -5.298  1.00  0.00           H  
HETATM  132  H79 UNL     1       2.101  -7.572  -1.859  1.00  0.00           H  
HETATM  133  H80 UNL     1       2.151  -5.905  -2.633  1.00  0.00           H  
HETATM  134  H81 UNL     1      -0.232  -7.163  -1.639  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8    8   67
CONECT    8    9   68
CONECT    9   10   69   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   43   87
CONECT   22   23   88   89
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   90   91
CONECT   27   28   92   93
CONECT   28   29   94   95
CONECT   29   30   96   97
CONECT   30   31   98   99
CONECT   31   32  100  101
CONECT   32   33  102  103
CONECT   33   34  104  105
CONECT   34   35  106  107
CONECT   35   36  108  109
CONECT   36   37  110  111
CONECT   37   38  112  113
CONECT   38   39  114  115
CONECT   39   40  116  117
CONECT   40   41  118  119
CONECT   41   42  120  121
CONECT   42  122  123  124
CONECT   43   44  125  126
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  127
CONECT   48   49
CONECT   49   50  128  129
CONECT   50   51   52  130
CONECT   51  131
CONECT   52   53  132  133
CONECT   53  134
END

HMDB0010603
     RDKit          3D
PG(18:0/18:1(11Z))
134133  0  0  0  0  0  0  0  0999 V2000
   13.6989    3.3970    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356    4.6064    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4786    5.2146    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5440    4.2191    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0121    3.7813    3.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9550    2.7746    3.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8832    1.6405    2.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8031    1.2711    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    1.9706    2.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    1.3058    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7415    0.1601    2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854   -1.0602    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327   -2.1889    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285   -1.7823   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086   -2.9064   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -3.1457    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -1.8795    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -1.5115   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -0.9910   -2.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -1.7653   -1.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -1.4588   -2.9496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1734   -0.5822   -3.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -1.1253   -2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -1.3103   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.9967   -0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187   -1.9198   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651   -0.8853   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -0.2397   -1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    0.7993   -2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322    0.5788   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6878    0.3387   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2007    0.1156   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9704    1.2720   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7463    2.5521   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1716    2.4292    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6419    2.0749    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0121    1.9921    2.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4650    1.6104    2.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3639    2.5996    2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2731    3.9894    2.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6375    4.0312    4.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0557    3.5409    4.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -2.8037   -3.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -2.5946   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -4.1128   -5.6001 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7001   -4.0940   -7.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
1-Octadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)	HMDB
1-Stearoyl-2-vaccenoyl-sn-glycero-3-phosphoglycerol	HMDB
GPG(18:0/18:1)	HMDB
GPG(18:0/18:1N7)	HMDB
GPG(18:0/18:1W7)	HMDB
GPG(36:1)	HMDB
PG(18:0/18:1)	HMDB
PG(18:0/18:1N7)	HMDB
PG(18:0/18:1W7)	HMDB
PG(36:1)	HMDB
Phosphatidylglycerol(18:0/18:1)	HMDB
Phosphatidylglycerol(18:0/18:1n7)	HMDB
Phosphatidylglycerol(18:0/18:1W7)	HMDB
Phosphatidylglycerol(36:1)	HMDB
1-Octadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphoglycerol	HMDB
PG(18:0/18:1(11Z))	Lipid Annotator

Molecular Formula

C₄₂H₈₁O₁₀P

Average Mass

777.0603

Monoisotopic Mass

776.556735324

IUPAC Name

[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid

Traditional Name

(2S)-2,3-dihydroxypropoxy(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,39-40,43-44H,3-13,15,17-38H2,1-2H3,(H,47,48)/b16-14-/t39-,40+/m0/s1

InChI Key

DLNHWYPDKXOVLH-KBTQSRGQSA-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	8.4e-05 g/L	ALOGPS
logP	8.57	ALOGPS
logP	12.35	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	43	ChemAxon
Refractivity	214.83 m³·mol⁻¹	ChemAxon
Polarizability	94.18 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 (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	splash10-056r-4162702900-15fabc4779f8137ffd9e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ar0-8294504300-069bb6dc1d64627efaf7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9045311100-600420fd478d2ef24817	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00o0-0190310400-f5df4a1930de90b74930	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00o0-5290200100-5036a9dc7e3c656ea737	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-9020100000-ec1b29db666a398da987	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000900-1a681c2a3ed3bb343905	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-0090310400-9b147c90eeab5c860848	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-0190310400-8f6a1bac7e3458bae88d	2021-09-22	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

Extracellular
Membrane

Biospecimen Locations

All Tissues
Blood

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
MMDBr0037950	PG(18:0/18:1(11Z))	LysoPG(0:0/18:1(11Z))	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

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 Blood	Detected and Quantified	1.59	0.12			uM	Adult (>18 years old)	Both	Normal	HMDB	20671299
Human All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0010603

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027753

KNApSAcK ID

Not Available

Chemspider ID

24768102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480610

PDB ID

Not Available

ChEBI ID

89269

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(18:0/18:1(11Z)) (MMDBc0032193)

MOL for #<Metabolite:0x00007fd12d691670>

3D MOL for #<Metabolite:0x00007fd12d691670>

3D SDF for #<Metabolite:0x00007fd12d691670>

3D-SDF for #<Metabolite:0x00007fd12d691670>

PDB for #<Metabolite:0x00007fd12d691670>

3D PDB for #<Metabolite:0x00007fd12d691670>

SMILES for #<Metabolite:0x00007fd12d691670>

INCHI for #<Metabolite:0x00007fd12d691670>

Structure for #<Metabolite:0x00007fd12d691670>

3D Structure for #<Metabolite:0x00007fd12d691670>