Showing metabocard for PE(16:0/18:0) (MMDBc0032040)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:59:44 UTC
Update Date2022-08-31 18:27:41 UTC
Metabolite IDMMDBc0032040
Metabolite Identification
Common NamePE(16:0/18:0)
DescriptionPE(16:0/18:0) 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(16:0/18:0), in particular, consists of one hexadecanoyl chain to the C-1 atom, and one octadecanoyl 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005634befab470>

PE(16:0/18:0)
  Mrv1652303302020002D          

 50 49  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
   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
  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
 32  6  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 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
M  END
Download

3D MOL for #<Metabolite:0x00005634befab470>

HMDB0008925
     RDKit          3D
PE(16:0/18:0)
127126  0  0  0  0  0  0  0  0999 V2000
  -15.3780    4.6162   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8540    4.3915   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1385    4.8121    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6769    4.8447    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8395    3.6532    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8542    3.1136   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9421    1.8836   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3526    0.7671   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5433   -0.4675   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1463   -0.5166   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1316    0.3940   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238    0.0154   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856    0.1059    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -0.2699    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    0.6806    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    0.3415    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -1.0254    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -1.4222    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -0.7838    2.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -2.6289    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -3.2151    1.5122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3841   -3.5186    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -2.3864   -0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -1.5266   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -1.7375   -1.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -0.3167   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.3910   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    0.7481   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    0.5658   -1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935   -0.6662   -2.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2928   -1.0083   -2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4247   -0.1580   -2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5606    1.2028   -1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878    1.2231   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485    2.6368    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297    3.2865   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0869    4.6961    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3209    5.4213   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5954    4.7435    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7458    4.5685    1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942   -4.5341    2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -5.2951    1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -6.7417    2.1383 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9442   -6.9618    3.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -6.6885    2.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -7.9786    0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -8.9387    1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766  -10.0602    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659  -11.1017    1.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5350    5.6932   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9177    4.0492   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5553    4.2079    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8299    3.2741   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6351    4.9333   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4910    4.1191    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4830    5.8685    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4226    5.3392    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3249    5.7035   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7646    3.9788    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1104    2.8881    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8424    2.9096   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4217    3.9030   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9125    2.2214   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1300    1.5855   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4012    1.0591    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4081    0.4763   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6574   -0.9563   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0963   -1.2530   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307   -1.5797   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1872   -0.4193    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0953    0.3752   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2495    1.4385   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824    0.8436   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -0.9675   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    1.1422    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338   -0.5675    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720   -0.2337    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -1.2905    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.5683    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    1.7404    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    0.4753    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    1.0819    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.8065    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.9795    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -2.5542    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -4.1737   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -4.0728    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -0.3209   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    0.5914   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -0.4740   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -1.3692   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    1.7138   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    0.7665   -3.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8757    1.4996   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    0.4373   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696   -0.6990   -3.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746   -1.5468   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683   -1.1729   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5444   -2.0564   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673   -0.7160   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4721   -0.0237   -3.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9586    1.9876   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6565    1.5040   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571    0.8244    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4432    0.6002    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    2.6789    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824    3.2343   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8647    2.6551    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0336    3.3614   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2214    5.2383   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8713    4.6739    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3230    5.5128   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4863    5.2712   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6377    3.7228   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4104    5.3708    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1152   -5.0479    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00005634befab470>

PE(16:0/18:0)
  Mrv1652303302020002D          

 50 49  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
   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
  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
 32  6  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 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
M  END
> <DATABASE_ID>
MMDBc0032040

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1

> <INCHI_KEY>
RPJZYOHZALDGKI-DIPNUNPCSA-N

> <FORMULA>
C39H78NO8P

> <MOLECULAR_WEIGHT>
720.026

> <EXACT_MASS>
719.546505474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
89.92559171804186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.55

> <JCHEM_LOGP>
11.340052689136753

> <ALOGPS_LOGS>
-7.00

> <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>
200.2059

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00005634befab470>

HMDB0008925
     RDKit          3D
PE(16:0/18:0)
127126  0  0  0  0  0  0  0  0999 V2000
  -15.3780    4.6162   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8540    4.3915   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1385    4.8121    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6769    4.8447    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8395    3.6532    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8542    3.1136   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9421    1.8836   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3526    0.7671   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5433   -0.4675   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1463   -0.5166   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1316    0.3940   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238    0.0154   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856    0.1059    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -0.2699    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    0.6806    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    0.3415    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -1.0254    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -1.4222    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -0.7838    2.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -2.6289    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -3.2151    1.5122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3841   -3.5186    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -2.3864   -0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -1.5266   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -1.7375   -1.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -0.3167   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.3910   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    0.7481   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    0.5658   -1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935   -0.6662   -2.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2928   -1.0083   -2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4247   -0.1580   -2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5606    1.2028   -1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878    1.2231   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485    2.6368    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297    3.2865   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0869    4.6961    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3209    5.4213   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5954    4.7435    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7458    4.5685    1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942   -4.5341    2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -5.2951    1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -6.7417    2.1383 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9442   -6.9618    3.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -6.6885    2.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -7.9786    0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -8.9387    1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766  -10.0602    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659  -11.1017    1.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5350    5.6932   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9177    4.0492   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5553    4.2079    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8299    3.2741   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6351    4.9333   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4910    4.1191    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4830    5.8685    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4226    5.3392    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3249    5.7035   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7646    3.9788    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1104    2.8881    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8424    2.9096   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4217    3.9030   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9125    2.2214   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1300    1.5855   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4012    1.0591    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4081    0.4763   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6574   -0.9563   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0963   -1.2530   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307   -1.5797   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1872   -0.4193    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0953    0.3752   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2495    1.4385   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824    0.8436   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -0.9675   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    1.1422    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338   -0.5675    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720   -0.2337    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -1.2905    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.5683    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    1.7404    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    0.4753    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    1.0819    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.8065    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.9795    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -2.5542    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -4.1737   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -4.0728    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -0.3209   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    0.5914   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -0.4740   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -1.3692   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    1.7138   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    0.7665   -3.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8757    1.4996   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    0.4373   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696   -0.6990   -3.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746   -1.5468   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683   -1.1729   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5444   -2.0564   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673   -0.7160   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4721   -0.0237   -3.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9586    1.9876   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6565    1.5040   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571    0.8244    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4432    0.6002    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    2.6789    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824    3.2343   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8647    2.6551    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0336    3.3614   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2214    5.2383   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8713    4.6739    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3230    5.5128   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3494    6.4516    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4863    5.2712   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6377    3.7228   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4104    5.3708    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7959    4.6673    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2794    3.6124    2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -4.2328    3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -5.0479    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -6.2276    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -8.5062    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -9.3287    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750  -10.4930    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -9.6278   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954  -10.7514    1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660  -11.1749    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 21 41  1  0
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 47123  1  0
 48124  1  0
 48125  1  0
 49126  1  0
 49127  1  0
M  END
Download

PDB for #<Metabolite:0x00005634befab470>

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE(16:0/18:0)                                     
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      32.606 -13.264   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      32.606 -14.704   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      31.273 -12.493   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.940 -13.264   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.607 -12.493   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.274 -13.264   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.941 -12.493   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.608 -13.264   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.275 -12.493   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.942 -13.264   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.609 -12.493   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.276 -13.264   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.943 -12.493   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.610 -13.264   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.277 -12.493   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.944 -13.264   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.611 -12.493   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.278 -13.264   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.945 -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   32                                                       
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                                                            
CONECT   32    6   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   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                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END
Download

3D PDB for #<Metabolite:0x00005634befab470>

COMPND    HMDB0008925
HETATM    1  C1  UNL     1     -15.378   4.616  -0.693  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.854   4.391  -1.001  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.138   4.812   0.217  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.677   4.845   0.287  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.839   3.653   0.070  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.854   3.114  -1.296  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.942   1.884  -1.454  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.353   0.767  -0.579  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.543  -0.467  -0.667  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.146  -0.517  -0.215  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.132   0.394  -0.780  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.724   0.015  -0.241  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.686   0.106   1.252  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.295  -0.270   1.745  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.291   0.681   1.193  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.916   0.342   1.692  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.503  -1.025   1.224  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.148  -1.422   1.711  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.556  -0.784   2.508  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.333  -2.629   1.202  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.536  -3.215   1.512  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.384  -3.519   0.320  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.744  -2.386  -0.394  1.00  0.00           O  
HETATM   24  C21 UNL     1       1.993  -1.527  -1.129  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.775  -1.738  -1.241  1.00  0.00           O  
HETATM   26  C22 UNL     1       2.585  -0.317  -1.814  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.080  -0.391  -1.525  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.855   0.748  -2.079  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.337   0.566  -1.695  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.893  -0.666  -2.295  1.00  0.00           C  
HETATM   31  C27 UNL     1       8.293  -1.008  -2.002  1.00  0.00           C  
HETATM   32  C28 UNL     1       9.425  -0.158  -2.376  1.00  0.00           C  
HETATM   33  C29 UNL     1       9.561   1.203  -1.809  1.00  0.00           C  
HETATM   34  C30 UNL     1       9.588   1.223  -0.306  1.00  0.00           C  
HETATM   35  C31 UNL     1       9.749   2.637   0.179  1.00  0.00           C  
HETATM   36  C32 UNL     1      11.030   3.287  -0.296  1.00  0.00           C  
HETATM   37  C33 UNL     1      11.087   4.696   0.286  1.00  0.00           C  
HETATM   38  C34 UNL     1      12.321   5.421  -0.126  1.00  0.00           C  
HETATM   39  C35 UNL     1      13.595   4.743   0.298  1.00  0.00           C  
HETATM   40  C36 UNL     1      13.746   4.569   1.770  1.00  0.00           C  
HETATM   41  C37 UNL     1       1.194  -4.534   2.251  1.00  0.00           C  
HETATM   42  O5  UNL     1       0.434  -5.295   1.366  1.00  0.00           O  
HETATM   43  P1  UNL     1       0.014  -6.742   2.138  1.00  0.00           P  
HETATM   44  O6  UNL     1       0.944  -6.962   3.298  1.00  0.00           O  
HETATM   45  O7  UNL     1      -1.602  -6.689   2.661  1.00  0.00           O  
HETATM   46  O8  UNL     1       0.114  -7.979   0.989  1.00  0.00           O  
HETATM   47  C38 UNL     1       0.967  -8.939   1.514  1.00  0.00           C  
HETATM   48  C39 UNL     1       1.077 -10.060   0.508  1.00  0.00           C  
HETATM   49  N1  UNL     1       1.966 -11.102   1.010  1.00  0.00           N  
HETATM   50  H1  UNL     1     -15.535   5.693  -0.794  1.00  0.00           H  
HETATM   51  H2  UNL     1     -15.918   4.049  -1.475  1.00  0.00           H  
HETATM   52  H3  UNL     1     -15.555   4.208   0.320  1.00  0.00           H  
HETATM   53  H4  UNL     1     -13.830   3.274  -1.104  1.00  0.00           H  
HETATM   54  H5  UNL     1     -13.635   4.933  -1.910  1.00  0.00           H  
HETATM   55  H6  UNL     1     -13.491   4.119   1.065  1.00  0.00           H  
HETATM   56  H7  UNL     1     -13.483   5.868   0.526  1.00  0.00           H  
HETATM   57  H8  UNL     1     -11.423   5.339   1.299  1.00  0.00           H  
HETATM   58  H9  UNL     1     -11.325   5.704  -0.416  1.00  0.00           H  
HETATM   59  H10 UNL     1      -9.765   3.979   0.291  1.00  0.00           H  
HETATM   60  H11 UNL     1     -11.110   2.888   0.854  1.00  0.00           H  
HETATM   61  H12 UNL     1     -11.842   2.910  -1.678  1.00  0.00           H  
HETATM   62  H13 UNL     1     -10.422   3.903  -1.981  1.00  0.00           H  
HETATM   63  H14 UNL     1      -8.912   2.221  -1.413  1.00  0.00           H  
HETATM   64  H15 UNL     1     -10.130   1.586  -2.543  1.00  0.00           H  
HETATM   65  H16 UNL     1     -10.401   1.059   0.508  1.00  0.00           H  
HETATM   66  H17 UNL     1     -11.408   0.476  -0.910  1.00  0.00           H  
HETATM   67  H18 UNL     1      -9.657  -0.956  -1.696  1.00  0.00           H  
HETATM   68  H19 UNL     1     -10.096  -1.253  -0.023  1.00  0.00           H  
HETATM   69  H20 UNL     1      -7.731  -1.580  -0.314  1.00  0.00           H  
HETATM   70  H21 UNL     1      -8.187  -0.419   0.934  1.00  0.00           H  
HETATM   71  H22 UNL     1      -7.095   0.375  -1.870  1.00  0.00           H  
HETATM   72  H23 UNL     1      -7.250   1.439  -0.354  1.00  0.00           H  
HETATM   73  H24 UNL     1      -5.082   0.844  -0.642  1.00  0.00           H  
HETATM   74  H25 UNL     1      -5.434  -0.967  -0.644  1.00  0.00           H  
HETATM   75  H26 UNL     1      -5.937   1.142   1.547  1.00  0.00           H  
HETATM   76  H27 UNL     1      -6.434  -0.568   1.755  1.00  0.00           H  
HETATM   77  H28 UNL     1      -4.272  -0.234   2.867  1.00  0.00           H  
HETATM   78  H29 UNL     1      -4.089  -1.291   1.405  1.00  0.00           H  
HETATM   79  H30 UNL     1      -3.240   0.568   0.077  1.00  0.00           H  
HETATM   80  H31 UNL     1      -3.512   1.740   1.459  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.822   0.475   2.793  1.00  0.00           H  
HETATM   82  H33 UNL     1      -1.217   1.082   1.202  1.00  0.00           H  
HETATM   83  H34 UNL     1      -2.242  -1.807   1.502  1.00  0.00           H  
HETATM   84  H35 UNL     1      -1.480  -0.980   0.111  1.00  0.00           H  
HETATM   85  H36 UNL     1       2.072  -2.554   2.242  1.00  0.00           H  
HETATM   86  H37 UNL     1       1.798  -4.174  -0.410  1.00  0.00           H  
HETATM   87  H38 UNL     1       3.315  -4.073   0.603  1.00  0.00           H  
HETATM   88  H39 UNL     1       2.358  -0.321  -2.881  1.00  0.00           H  
HETATM   89  H40 UNL     1       2.159   0.591  -1.344  1.00  0.00           H  
HETATM   90  H41 UNL     1       4.200  -0.474  -0.436  1.00  0.00           H  
HETATM   91  H42 UNL     1       4.381  -1.369  -2.003  1.00  0.00           H  
HETATM   92  H43 UNL     1       4.527   1.714  -1.656  1.00  0.00           H  
HETATM   93  H44 UNL     1       4.828   0.767  -3.201  1.00  0.00           H  
HETATM   94  H45 UNL     1       6.876   1.500  -1.881  1.00  0.00           H  
HETATM   95  H46 UNL     1       6.335   0.437  -0.564  1.00  0.00           H  
HETATM   96  H47 UNL     1       6.670  -0.699  -3.408  1.00  0.00           H  
HETATM   97  H48 UNL     1       6.275  -1.547  -1.903  1.00  0.00           H  
HETATM   98  H49 UNL     1       8.368  -1.173  -0.866  1.00  0.00           H  
HETATM   99  H50 UNL     1       8.544  -2.056  -2.414  1.00  0.00           H  
HETATM  100  H51 UNL     1      10.367  -0.716  -2.079  1.00  0.00           H  
HETATM  101  H52 UNL     1       9.472  -0.024  -3.509  1.00  0.00           H  
HETATM  102  H53 UNL     1       8.959   1.988  -2.265  1.00  0.00           H  
HETATM  103  H54 UNL     1      10.657   1.504  -2.093  1.00  0.00           H  
HETATM  104  H55 UNL     1       8.657   0.824   0.150  1.00  0.00           H  
HETATM  105  H56 UNL     1      10.443   0.600   0.073  1.00  0.00           H  
HETATM  106  H57 UNL     1       9.690   2.679   1.297  1.00  0.00           H  
HETATM  107  H58 UNL     1       8.882   3.234  -0.236  1.00  0.00           H  
HETATM  108  H59 UNL     1      11.865   2.655   0.016  1.00  0.00           H  
HETATM  109  H60 UNL     1      11.034   3.361  -1.398  1.00  0.00           H  
HETATM  110  H61 UNL     1      10.221   5.238  -0.196  1.00  0.00           H  
HETATM  111  H62 UNL     1      10.871   4.674   1.352  1.00  0.00           H  
HETATM  112  H63 UNL     1      12.323   5.513  -1.229  1.00  0.00           H  
HETATM  113  H64 UNL     1      12.349   6.452   0.277  1.00  0.00           H  
HETATM  114  H65 UNL     1      14.486   5.271  -0.093  1.00  0.00           H  
HETATM  115  H66 UNL     1      13.638   3.723  -0.174  1.00  0.00           H  
HETATM  116  H67 UNL     1      14.410   5.371   2.152  1.00  0.00           H  
HETATM  117  H68 UNL     1      12.796   4.667   2.346  1.00  0.00           H  
HETATM  118  H69 UNL     1      14.279   3.612   2.044  1.00  0.00           H  
HETATM  119  H70 UNL     1       0.522  -4.233   3.084  1.00  0.00           H  
HETATM  120  H71 UNL     1       2.115  -5.048   2.591  1.00  0.00           H  
HETATM  121  H72 UNL     1      -2.170  -6.228   1.975  1.00  0.00           H  
HETATM  122  H73 UNL     1       1.966  -8.506   1.664  1.00  0.00           H  
HETATM  123  H74 UNL     1       0.578  -9.329   2.480  1.00  0.00           H  
HETATM  124  H75 UNL     1       0.075 -10.493   0.261  1.00  0.00           H  
HETATM  125  H76 UNL     1       1.458  -9.628  -0.450  1.00  0.00           H  
HETATM  126  H77 UNL     1       2.395 -10.751   1.908  1.00  0.00           H  
HETATM  127  H78 UNL     1       2.766 -11.175   0.326  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   81   82
CONECT   17   18   83   84
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   41   85
CONECT   22   23   86   87
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35  104  105
CONECT   35   36  106  107
CONECT   36   37  108  109
CONECT   37   38  110  111
CONECT   38   39  112  113
CONECT   39   40  114  115
CONECT   40  116  117  118
CONECT   41   42  119  120
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  121
CONECT   46   47
CONECT   47   48  122  123
CONECT   48   49  124  125
CONECT   49  126  127
END
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SMILES for #<Metabolite:0x00005634befab470>

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
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INCHI for #<Metabolite:0x00005634befab470>

InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1
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Synonyms
ValueSource
1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamineChEBI
1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterionChEBI
2-Ammonioethyl (2R)-3-(palmitoyloxy)-2-(stearoyloxy)propyl phosphateChEBI
2-Ammonioethyl (2R)-3-(palmitoyloxy)-2-(stearoyloxy)propyl phosphoric acidGenerator
1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphoethanolamineHMDB
PE(34:0)HMDB
Phophatidylethanolamine(16:0/18:0)HMDB
GPEtn(34:0)HMDB
Phophatidylethanolamine(34:0)HMDB
GPEtn(16:0/18:0)HMDB
PE(16:0/18:0)Lipid Annotator
Molecular FormulaC39H78NO8P
Average Mass720.026
Monoisotopic Mass719.546505474
IUPAC Name(2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1
InChI KeyRPJZYOHZALDGKI-DIPNUNPCSA-N