MiMeDB: Showing metabocard for PE(18:0/20:0) (MMDBc0032244)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:08:17 UTC

Update Date

2022-08-31 18:38:07 UTC

Metabolite ID

MMDBc0032244

Metabolite Identification

Common Name

PE(18:0/20:0)

Description

PE(18:0/20:0) is a phosphatidylethanolamine. It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. PE(18:0/20:0), in particular, consists of one octadecanoyl chain to the C-1 atom, and one eicosanoyl to the C-2 atom. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS.

Structure

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

m1453
  Mrv1652303302020012D          

 54 53  0  0  1  0            999 V2000
   19.3839   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7088   -5.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0337   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0590   -5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3586   -5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1819   -6.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7340   -5.5239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3443   -4.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1238   -6.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4092   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0843   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7594   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4345   -5.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2965   -6.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6440   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6440   -4.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9299   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2157   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5016   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7875   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0734   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3593   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6452   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5028   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4675   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4675   -7.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7534   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0392   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3251   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6110   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8969   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1828   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4686   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7545   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0404   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3263   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6122   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -6.6925    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 15  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
 13 12  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34  6  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0008998
     RDKit          3D
PE(18:0/20:0)
139138  0  0  0  0  0  0  0  0999 V2000
   -0.0212   -2.2770    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -0.9724   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -0.0886    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    1.1832    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    2.0953    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    3.3544    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    4.3297    1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    4.0332    2.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    3.7601    1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392    2.5946    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7624    1.2498    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458    0.1404    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518    0.0529   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1333   -1.0730   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455   -0.8791   -2.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0767   -2.0123   -3.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516   -3.2382   -2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563   -4.4670   -3.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -4.2842   -4.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -3.8740   -3.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -3.7797   -2.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -3.5707   -4.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -3.1321   -4.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5663   -1.7417   -4.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -1.0604   -4.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -1.0725   -4.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -1.9820   -5.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.0202   -3.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -0.5517   -2.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    0.6225   -1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    0.2605   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    1.4702    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1281    1.2025    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068    2.4466    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157    2.1241    3.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    3.3346    3.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    4.4327    4.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    4.0113    5.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368    5.1811    5.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    4.8716    6.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    3.7531    5.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    3.4607    6.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    2.3232    6.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    2.0168    7.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -4.1106   -4.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -4.0885   -6.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -5.2450   -6.5763 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.7663   -6.1371   -5.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -4.4670   -6.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798   -6.1183   -7.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -7.4612   -7.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069   -8.1776   -8.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -9.5880   -8.3844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032   -2.8197    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -2.1005    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -2.8828   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.5244   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -1.3157   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.1536    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -0.6468    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    0.9911   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    1.7113   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    1.6052    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    2.3975    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    3.8970    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    3.1500    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807    5.2409    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    4.7842    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    3.2287    3.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114    4.9463    3.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6448    3.8500    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814    4.6736    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0705    2.5894    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4706    2.6921    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168    1.1053    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6672    1.0494    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7060   -0.8139    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501    0.1673    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9141   -0.2410    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4607    1.0078   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9803   -1.9978   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1720   -1.1348   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -0.7314   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3016    0.0880   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1293   -2.1599   -3.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4813   -1.7558   -3.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4887   -3.5054   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7821   -3.0909   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756   -5.2623   -2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4093   -4.8428   -3.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688   -3.5935   -5.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -5.2773   -4.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -3.1285   -3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -1.1733   -4.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -1.7896   -5.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    0.8426   -3.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.3360   -4.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -0.9559   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043   -1.3369   -2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581    0.9189   -2.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    1.4958   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -0.2268    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259   -0.4696   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    2.2697    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.8451   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

m1453
  Mrv1652303302020012D          

 54 53  0  0  1  0            999 V2000
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 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
M  END
> <DATABASE_ID>
MMDBc0032244

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h41H,3-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1

> <INCHI_KEY>
TZINTCMFTOUPSN-VQJSHJPSSA-N

> <FORMULA>
C43H86NO8P

> <MOLECULAR_WEIGHT>
776.134

> <EXACT_MASS>
775.609105731

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
97.8479881745046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.20

> <JCHEM_LOGP>
13.118327349136752

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
218.6099

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0008998
     RDKit          3D
PE(18:0/20:0)
139138  0  0  0  0  0  0  0  0999 V2000
   -0.0212   -2.2770    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -0.9724   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -0.0886    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    1.1832    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    2.0953    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    3.3544    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    4.3297    1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    4.0332    2.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    3.7601    1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392    2.5946    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7624    1.2498    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458    0.1404    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518    0.0529   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1333   -1.0730   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455   -0.8791   -2.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0767   -2.0123   -3.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516   -3.2382   -2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563   -4.4670   -3.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -4.2842   -4.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -3.8740   -3.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -3.7797   -2.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -3.5707   -4.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -3.1321   -4.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5663   -1.7417   -4.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -1.0604   -4.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -1.0725   -4.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -1.9820   -5.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.0202   -3.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -0.5517   -2.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    0.6225   -1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    0.2605   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    1.4702    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1281    1.2025    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: m1453                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      36.183 -10.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.923 -11.039   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.663 -10.311   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      37.443 -11.039   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      32.403 -11.039   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.940 -12.494   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      38.703 -10.311   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      37.976  -9.051   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      39.431 -11.571   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      39.964  -9.584   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      41.224 -10.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.484  -9.584   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      43.744 -10.311   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      36.020 -12.549   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      31.069 -10.269   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      31.069  -8.829   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      29.736 -11.040   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.403 -10.269   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.070 -11.040   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.737 -10.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.404 -11.040   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.071 -10.269   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.738 -11.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.405 -10.269   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.072 -11.040   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.739 -10.269   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.406 -11.040   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.073 -10.269   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.740 -11.040   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.406 -10.269   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.073 -11.040   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.740 -10.269   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.407 -11.040   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.606 -13.264   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      32.606 -14.704   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      31.273 -12.493   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.940 -13.264   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.607 -12.493   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.274 -13.264   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.941 -12.493   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.608 -13.264   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.275 -12.493   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.942 -13.264   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.609 -12.493   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.276 -13.264   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.943 -12.493   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.610 -13.264   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.277 -12.493   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.944 -13.264   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.611 -12.493   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.278 -13.264   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.945 -12.493   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.612 -13.264   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.279 -12.493   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   15                                                       
CONECT    6    2   34                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   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                                                            
CONECT   34    6   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   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                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

COMPND    HMDB0008998
HETATM    1  C1  UNL     1      -0.021  -2.277   0.447  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.604  -0.972  -0.107  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.076  -0.089   1.008  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.641   1.183   0.456  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.153   2.095   1.565  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.708   3.354   0.955  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.318   4.330   1.856  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.520   4.033   2.644  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.797   3.760   1.957  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.939   2.595   1.070  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.762   1.250   1.720  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.846   0.140   0.700  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.152   0.053  -0.012  1.00  0.00           C  
HETATM   14  C14 UNL     1      -7.133  -1.073  -1.029  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.146  -0.879  -2.115  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.077  -2.012  -3.118  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.652  -3.238  -2.385  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.456  -4.467  -3.224  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.454  -4.284  -4.320  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.111  -3.874  -3.875  1.00  0.00           C  
HETATM   21  O1  UNL     1      -2.867  -3.780  -2.658  1.00  0.00           O  
HETATM   22  O2  UNL     1      -2.078  -3.571  -4.760  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.794  -3.132  -4.181  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.566  -1.742  -4.721  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.480  -1.060  -4.292  1.00  0.00           O  
HETATM   26  C23 UNL     1       1.809  -1.072  -4.356  1.00  0.00           C  
HETATM   27  O4  UNL     1       2.354  -1.982  -5.018  1.00  0.00           O  
HETATM   28  C24 UNL     1       2.650  -0.020  -3.659  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.253  -0.552  -2.409  1.00  0.00           C  
HETATM   30  C26 UNL     1       4.021   0.623  -1.793  1.00  0.00           C  
HETATM   31  C27 UNL     1       4.707   0.260  -0.502  1.00  0.00           C  
HETATM   32  C28 UNL     1       5.420   1.470   0.078  1.00  0.00           C  
HETATM   33  C29 UNL     1       6.128   1.203   1.358  1.00  0.00           C  
HETATM   34  C30 UNL     1       6.807   2.447   1.906  1.00  0.00           C  
HETATM   35  C31 UNL     1       7.516   2.124   3.210  1.00  0.00           C  
HETATM   36  C32 UNL     1       8.191   3.335   3.803  1.00  0.00           C  
HETATM   37  C33 UNL     1       7.210   4.433   4.111  1.00  0.00           C  
HETATM   38  C34 UNL     1       6.154   4.011   5.104  1.00  0.00           C  
HETATM   39  C35 UNL     1       5.237   5.181   5.352  1.00  0.00           C  
HETATM   40  C36 UNL     1       4.154   4.872   6.337  1.00  0.00           C  
HETATM   41  C37 UNL     1       3.248   3.753   5.929  1.00  0.00           C  
HETATM   42  C38 UNL     1       2.180   3.461   6.929  1.00  0.00           C  
HETATM   43  C39 UNL     1       1.305   2.323   6.461  1.00  0.00           C  
HETATM   44  C40 UNL     1       0.213   2.017   7.477  1.00  0.00           C  
HETATM   45  C41 UNL     1       0.190  -4.111  -4.721  1.00  0.00           C  
HETATM   46  O5  UNL     1       0.363  -4.089  -6.083  1.00  0.00           O  
HETATM   47  P1  UNL     1       1.510  -5.245  -6.576  1.00  0.00           P  
HETATM   48  O6  UNL     1       1.766  -6.137  -5.362  1.00  0.00           O  
HETATM   49  O7  UNL     1       2.968  -4.467  -6.950  1.00  0.00           O  
HETATM   50  O8  UNL     1       0.880  -6.118  -7.855  1.00  0.00           O  
HETATM   51  C42 UNL     1       0.683  -7.461  -7.532  1.00  0.00           C  
HETATM   52  C43 UNL     1       0.107  -8.178  -8.751  1.00  0.00           C  
HETATM   53  N1  UNL     1      -0.087  -9.588  -8.384  1.00  0.00           N  
HETATM   54  H1  UNL     1      -0.903  -2.820   0.902  1.00  0.00           H  
HETATM   55  H2  UNL     1       0.683  -2.101   1.264  1.00  0.00           H  
HETATM   56  H3  UNL     1       0.427  -2.883  -0.347  1.00  0.00           H  
HETATM   57  H4  UNL     1       0.167  -0.524  -0.739  1.00  0.00           H  
HETATM   58  H5  UNL     1      -1.508  -1.316  -0.686  1.00  0.00           H  
HETATM   59  H6  UNL     1      -0.185   0.154   1.628  1.00  0.00           H  
HETATM   60  H7  UNL     1      -1.820  -0.647   1.607  1.00  0.00           H  
HETATM   61  H8  UNL     1      -2.428   0.991  -0.303  1.00  0.00           H  
HETATM   62  H9  UNL     1      -0.818   1.711  -0.066  1.00  0.00           H  
HETATM   63  H10 UNL     1      -2.722   1.605   2.325  1.00  0.00           H  
HETATM   64  H11 UNL     1      -1.178   2.397   2.100  1.00  0.00           H  
HETATM   65  H12 UNL     1      -1.774   3.897   0.522  1.00  0.00           H  
HETATM   66  H13 UNL     1      -3.275   3.150   0.035  1.00  0.00           H  
HETATM   67  H14 UNL     1      -3.581   5.241   1.211  1.00  0.00           H  
HETATM   68  H15 UNL     1      -2.509   4.784   2.526  1.00  0.00           H  
HETATM   69  H16 UNL     1      -4.375   3.229   3.411  1.00  0.00           H  
HETATM   70  H17 UNL     1      -4.711   4.946   3.298  1.00  0.00           H  
HETATM   71  H18 UNL     1      -6.645   3.850   2.690  1.00  0.00           H  
HETATM   72  H19 UNL     1      -5.981   4.674   1.290  1.00  0.00           H  
HETATM   73  H20 UNL     1      -7.070   2.589   0.796  1.00  0.00           H  
HETATM   74  H21 UNL     1      -5.471   2.692   0.098  1.00  0.00           H  
HETATM   75  H22 UNL     1      -4.917   1.105   2.355  1.00  0.00           H  
HETATM   76  H23 UNL     1      -6.667   1.049   2.400  1.00  0.00           H  
HETATM   77  H24 UNL     1      -5.706  -0.814   1.295  1.00  0.00           H  
HETATM   78  H25 UNL     1      -4.950   0.167   0.043  1.00  0.00           H  
HETATM   79  H26 UNL     1      -7.914  -0.241   0.749  1.00  0.00           H  
HETATM   80  H27 UNL     1      -7.461   1.008  -0.454  1.00  0.00           H  
HETATM   81  H28 UNL     1      -6.980  -1.998  -0.469  1.00  0.00           H  
HETATM   82  H29 UNL     1      -8.172  -1.135  -1.452  1.00  0.00           H  
HETATM   83  H30 UNL     1      -5.126  -0.731  -1.645  1.00  0.00           H  
HETATM   84  H31 UNL     1      -6.302   0.088  -2.666  1.00  0.00           H  
HETATM   85  H32 UNL     1      -7.129  -2.160  -3.501  1.00  0.00           H  
HETATM   86  H33 UNL     1      -5.481  -1.756  -3.999  1.00  0.00           H  
HETATM   87  H34 UNL     1      -6.489  -3.505  -1.675  1.00  0.00           H  
HETATM   88  H35 UNL     1      -4.782  -3.091  -1.730  1.00  0.00           H  
HETATM   89  H36 UNL     1      -5.076  -5.262  -2.556  1.00  0.00           H  
HETATM   90  H37 UNL     1      -6.409  -4.843  -3.664  1.00  0.00           H  
HETATM   91  H38 UNL     1      -4.769  -3.594  -5.108  1.00  0.00           H  
HETATM   92  H39 UNL     1      -4.328  -5.277  -4.850  1.00  0.00           H  
HETATM   93  H40 UNL     1      -0.863  -3.129  -3.080  1.00  0.00           H  
HETATM   94  H41 UNL     1      -1.548  -1.173  -4.455  1.00  0.00           H  
HETATM   95  H42 UNL     1      -0.637  -1.790  -5.873  1.00  0.00           H  
HETATM   96  H43 UNL     1       2.003   0.843  -3.375  1.00  0.00           H  
HETATM   97  H44 UNL     1       3.381   0.336  -4.401  1.00  0.00           H  
HETATM   98  H45 UNL     1       2.485  -0.956  -1.753  1.00  0.00           H  
HETATM   99  H46 UNL     1       4.004  -1.337  -2.677  1.00  0.00           H  
HETATM  100  H47 UNL     1       4.758   0.919  -2.566  1.00  0.00           H  
HETATM  101  H48 UNL     1       3.346   1.496  -1.682  1.00  0.00           H  
HETATM  102  H49 UNL     1       4.050  -0.227   0.215  1.00  0.00           H  
HETATM  103  H50 UNL     1       5.526  -0.470  -0.756  1.00  0.00           H  
HETATM  104  H51 UNL     1       4.654   2.270   0.151  1.00  0.00           H  
HETATM  105  H52 UNL     1       6.173   1.845  -0.654  1.00  0.00           H  
HETATM  106  H53 UNL     1       5.478   0.788   2.152  1.00  0.00           H  
HETATM  107  H54 UNL     1       6.926   0.452   1.199  1.00  0.00           H  
HETATM  108  H55 UNL     1       7.572   2.855   1.219  1.00  0.00           H  
HETATM  109  H56 UNL     1       6.033   3.226   2.041  1.00  0.00           H  
HETATM  110  H57 UNL     1       8.247   1.292   3.050  1.00  0.00           H  
HETATM  111  H58 UNL     1       6.801   1.743   3.955  1.00  0.00           H  
HETATM  112  H59 UNL     1       8.576   2.996   4.809  1.00  0.00           H  
HETATM  113  H60 UNL     1       9.022   3.695   3.189  1.00  0.00           H  
HETATM  114  H61 UNL     1       7.737   5.322   4.548  1.00  0.00           H  
HETATM  115  H62 UNL     1       6.679   4.765   3.199  1.00  0.00           H  
HETATM  116  H63 UNL     1       5.550   3.166   4.703  1.00  0.00           H  
HETATM  117  H64 UNL     1       6.639   3.643   6.020  1.00  0.00           H  
HETATM  118  H65 UNL     1       5.810   6.067   5.628  1.00  0.00           H  
HETATM  119  H66 UNL     1       4.735   5.435   4.380  1.00  0.00           H  
HETATM  120  H67 UNL     1       3.520   5.804   6.418  1.00  0.00           H  
HETATM  121  H68 UNL     1       4.540   4.727   7.371  1.00  0.00           H  
HETATM  122  H69 UNL     1       2.762   3.987   4.957  1.00  0.00           H  
HETATM  123  H70 UNL     1       3.888   2.829   5.835  1.00  0.00           H  
HETATM  124  H71 UNL     1       1.534   4.325   7.140  1.00  0.00           H  
HETATM  125  H72 UNL     1       2.625   3.134   7.914  1.00  0.00           H  
HETATM  126  H73 UNL     1       1.919   1.382   6.377  1.00  0.00           H  
HETATM  127  H74 UNL     1       0.817   2.526   5.501  1.00  0.00           H  
HETATM  128  H75 UNL     1      -0.051   2.945   8.010  1.00  0.00           H  
HETATM  129  H76 UNL     1       0.612   1.304   8.243  1.00  0.00           H  
HETATM  130  H77 UNL     1      -0.694   1.634   7.007  1.00  0.00           H  
HETATM  131  H78 UNL     1       1.156  -4.051  -4.207  1.00  0.00           H  
HETATM  132  H79 UNL     1      -0.224  -5.189  -4.520  1.00  0.00           H  
HETATM  133  H80 UNL     1       3.668  -4.654  -6.268  1.00  0.00           H  
HETATM  134  H81 UNL     1      -0.027  -7.582  -6.683  1.00  0.00           H  
HETATM  135  H82 UNL     1       1.658  -7.884  -7.242  1.00  0.00           H  
HETATM  136  H83 UNL     1       0.794  -8.087  -9.613  1.00  0.00           H  
HETATM  137  H84 UNL     1      -0.862  -7.735  -9.034  1.00  0.00           H  
HETATM  138  H85 UNL     1      -0.020  -9.692  -7.337  1.00  0.00           H  
HETATM  139  H86 UNL     1      -1.079  -9.862  -8.623  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   67   68
CONECT    8    9   69   70
CONECT    9   10   71   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   89   90
CONECT   19   20   91   92
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   45   93
CONECT   24   25   94   95
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   96   97
CONECT   29   30   98   99
CONECT   30   31  100  101
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35  108  109
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38  114  115
CONECT   38   39  116  117
CONECT   39   40  118  119
CONECT   40   41  120  121
CONECT   41   42  122  123
CONECT   42   43  124  125
CONECT   43   44  126  127
CONECT   44  128  129  130
CONECT   45   46  131  132
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  133
CONECT   50   51
CONECT   51   52  134  135
CONECT   52   53  136  137
CONECT   53  138  139
END

HMDB0008998
     RDKit          3D
PE(18:0/20:0)
139138  0  0  0  0  0  0  0  0999 V2000
   -0.0212   -2.2770    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -0.9724   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -0.0886    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    1.1832    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    2.0953    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    3.3544    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    4.3297    1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    4.0332    2.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    3.7601    1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392    2.5946    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7624    1.2498    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458    0.1404    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518    0.0529   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1333   -1.0730   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455   -0.8791   -2.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0767   -2.0123   -3.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516   -3.2382   -2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563   -4.4670   -3.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -4.2842   -4.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -3.8740   -3.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -3.7797   -2.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -3.5707   -4.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -3.1321   -4.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5663   -1.7417   -4.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -1.0604   -4.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -1.0725   -4.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -1.9820   -5.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.0202   -3.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -0.5517   -2.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    0.6225   -1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    0.2605   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    1.4702    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1281    1.2025    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
Phophatidylethanolamine(18:0/20:0)	HMDB
GPEtn(18:0/20:0)	HMDB
1-Stearoyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine	HMDB
Phophatidylethanolamine(38:0)	HMDB
GPEtn(38:0)	HMDB
1-Octadecanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamine	HMDB
PE(38:0)	HMDB
PE(18:0/20:0)	Lipid Annotator

Molecular Formula

C₄₃H₈₆NO₈P

Average Mass

776.134

Monoisotopic Mass

775.609105731

IUPAC Name

(2-aminoethoxy)[(2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propoxy]phosphinic acid

Traditional Name

2-aminoethoxy((2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C43H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h41H,3-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1

InChI Key

TZINTCMFTOUPSN-VQJSHJPSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Phosphatidylethanolamines

Alternative Parents

Substituents

Diacylglycero-3-phosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Organic nitrogen compound
Primary amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphoethanolamines (LMGP02010069 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.4e-05 g/L	ALOGPS
logP	9.2	ALOGPS
logP	13.12	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.38 Å²	ChemAxon
Rotatable Bond Count	45	ChemAxon
Refractivity	218.61 m³·mol⁻¹	ChemAxon
Polarizability	97.85 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_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0011000900-4b0862622120ab996c71	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0011000900-4b0862622120ab996c71	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03lr-0399410600-88923c0936b3cdd8fb63	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000001900-996a5650ae3eef48ad47	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002r-0003419700-422ddc13e256003640d4	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0003419300-d7605597e8ce67bf3e95	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000001900-299d3d516bc91c900ff9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-0000001900-5b9159548ba9c942e567	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0100201900-7ab1be3fbddeff237415	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000001900-0b1fcb7771147698de92	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002r-0003419700-f928cce44e52cfc25fc5	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0003419300-46b44531606a166ba6fc	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0011000900-a044e06b5d24a28c67b9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0011000900-a044e06b5d24a28c67b9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03lr-0399410600-1375b413633373721735	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Brain

Tissue Locations

All Tissues
Brain

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191732	Calcium-dependent phospholipase A2	Unknown	P39877	Homo sapiens
MMDBp0191733	Group IIF secretory phospholipase A2	Unknown	Q9BZM2	Homo sapiens
MMDBp0191734	Cytosolic phospholipase A2	Unknown	P47712	Homo sapiens
MMDBp0191735	Phospholipase A2	Unknown	P04054	Homo sapiens
MMDBp0191736	Group XIIB secretory phospholipase A2-like protein	Unknown	Q9BX93	Homo sapiens
MMDBp0191737	Group 10 secretory phospholipase A2	Unknown	O15496	Homo sapiens
MMDBp0191739	Group IIE secretory phospholipase A2	Unknown	Q9NZK7	Homo sapiens
MMDBp0191742	85/88 kDa calcium-independent phospholipase A2	Unknown	O60733	Homo sapiens
MMDBp0191746	Group IID secretory phospholipase A2	Unknown	Q9UNK4	Homo sapiens
MMDBp0191753	Phospholipase D2	Enzyme	O14939	Homo sapiens
MMDBp0191754	Phosphatidylethanolamine N-methyltransferase	Unknown	Q9UBM1	Homo sapiens
MMDBp0191755	Phospholipase D1	Unknown	Q13393	Homo sapiens
MMDBp0192181	Group 3 secretory phospholipase A2	Unknown	Q9NZ20	Homo sapiens
MMDBp0192735	Probable phospholipid-transporting ATPase IG	Unknown	Q8NB49	Homo sapiens
MMDBp0192736	Probable phospholipid-transporting ATPase IH	Unknown	P98196	Homo sapiens
MMDBp0192769	Probable phospholipid-transporting ATPase VA	Unknown	O60312	Homo sapiens
MMDBp0192790	Probable phospholipid-transporting ATPase IC	Unknown	O43520	Homo sapiens
MMDBp0192817	Probable phospholipid-transporting ATPase IIA	Unknown	O75110	Homo sapiens
MMDBp0192834	Probable phospholipid-transporting ATPase VD	Unknown	Q9P241	Homo sapiens
MMDBp0192842	Probable phospholipid-transporting ATPase IB	Unknown	Q9NTI2	Homo sapiens
MMDBp0192939	Probable phospholipid-transporting ATPase IA	Unknown	Q9Y2Q0	Homo sapiens
MMDBp0193026	Probable phospholipid-transporting ATPase IM	Unknown	Q8TF62	Homo sapiens
MMDBp0193046	Probable phospholipid-transporting ATPase IF	Unknown	Q9Y2G3	Homo sapiens
MMDBp0193050	Probable phospholipid-transporting ATPase IK	Unknown	O60423	Homo sapiens
MMDBp0193358	Phospholipid scramblase 1	Unknown	O15162	Homo sapiens
MMDBp0193473	Phosphatidylserine decarboxylase proenzyme	Enzyme	Q9UG56	Homo sapiens
MMDBp0193576	Phospholipid transfer protein	Unknown	P55058	Homo sapiens
MMDBp0193913	Choline/ethanolaminephosphotransferase 1	Unknown	Q9Y6K0	Homo sapiens
MMDBp0194087	Phospholipase D3	Enzyme	Q8IV08	Homo sapiens
MMDBp0194088	Phospholipase D4	Enzyme	Q96BZ4	Homo sapiens
MMDBp0194090	Phospholipid scramblase 2	Unknown	Q9NRY7	Homo sapiens
MMDBp0194091	Phospholipid scramblase 3	Unknown	Q9NRY6	Homo sapiens
MMDBp0194092	Phospholipid scramblase 4	Unknown	Q9NRQ2	Homo sapiens
MMDBp0194093	Phospholipid scramblase family member 5	Unknown	A0PG75	Homo sapiens
MMDBp0194094	Probable phospholipid-transporting ATPase VB	Unknown	O94823	Homo sapiens
MMDBp0194095	Probable phospholipid-transporting ATPase ID	Unknown	P98198	Homo sapiens
MMDBp0194098	Abhydrolase domain-containing protein 4	Enzyme	Q8TB40	Homo sapiens
MMDBp0194099	N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D	Unknown	Q6IQ20	Homo sapiens
MMDBp0194100	Phosphatidylethanolamine-binding protein 1	Enzyme	P30086	Homo sapiens
MMDBp0194101	Phosphatidylethanolamine-binding protein 4	Enzyme	Q96S96	Homo sapiens
MMDBp0191675	Ethanolaminephosphotransferase 1	Enzyme	Q9C0D9	Saccharomyces cerevisiae
MMDBp0195865	Cytosolic phospholipase A2 beta	Unknown	P0C869	Homo sapiens
MMDBp0196031	Phospholipase D1 variant	Enzyme	Q59EA4	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0038507	PE(18:0/20:0)	Arachidic acid	Lipid droplet phospholipase 1	Hydrolysis	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 All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Brain	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0008998

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB026188

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

449007

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]
Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for PE(18:0/20:0) (MMDBc0032244)

MOL for #<Metabolite:0x00007fa5083cae10>

3D MOL for #<Metabolite:0x00007fa5083cae10>

3D SDF for #<Metabolite:0x00007fa5083cae10>

3D-SDF for #<Metabolite:0x00007fa5083cae10>

PDB for #<Metabolite:0x00007fa5083cae10>

3D PDB for #<Metabolite:0x00007fa5083cae10>

SMILES for #<Metabolite:0x00007fa5083cae10>

INCHI for #<Metabolite:0x00007fa5083cae10>

Structure for #<Metabolite:0x00007fa5083cae10>

3D Structure for #<Metabolite:0x00007fa5083cae10>