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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 02:33:29 UTC

Update Date

2022-11-30 19:25:53 UTC

HMDB ID

HMDB0114734

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE-NMe2(9M5/11M5)

Description

PE-NMe2(9M5/11M5) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Dimethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe2(9M5/11M5), in particular, consists of one chain of 9-(3-methyl-5-pentylfuran-2-yl)nonanoic acid at the C-1 position and one chain of 11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid at the C-2 position. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids are ubiquitous in nature. They are key components of the cell lipid bilayer and are involved in metabolism and signaling.

Structure

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


  Mrv1652309091704332D          

 60 61  0  0  1  0            999 V2000
   23.6769    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4130    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4287   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1912   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8564    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3715    0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3675   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6531    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0820    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9386   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2241    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5510    0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5109    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0661    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2254   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7952    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1912   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6037   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0261    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2456    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9399    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6037   -4.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1912   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6936   -0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662   -2.3645    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 34 33  1  0  0  0  0
 39  3  1  0  0  0  0
 39 35  1  0  0  0  0
 40  4  1  0  0  0  0
 40 36  1  0  0  0  0
 41 27  1  0  0  0  0
 41 35  2  0  0  0  0
 42 28  1  0  0  0  0
 42 36  2  0  0  0  0
 43 37  1  0  0  0  0
 43 38  1  0  0  0  0
 44 29  1  0  0  0  0
 44 39  2  0  0  0  0
 45 30  1  0  0  0  0
 45 40  2  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48  5  1  0  0  0  0
 48  6  1  0  0  0  0
 48 33  1  0  0  0  0
 49 46  2  0  0  0  0
 50 47  2  0  0  0  0
 53 37  1  0  0  0  0
 53 46  1  0  0  0  0
 54 34  1  0  0  0  0
 55 38  1  0  0  0  0
 56 41  1  0  0  0  0
 56 44  1  0  0  0  0
 57 42  1  0  0  0  0
 57 45  1  0  0  0  0
 43 58  1  6  0  0  0
 58 47  1  0  0  0  0
 59 51  1  0  0  0  0
 59 52  2  0  0  0  0
 59 54  1  0  0  0  0
 59 55  1  0  0  0  0
 43 60  1  6  0  0  0
M  END

HMDB0114734
     RDKit          3D
PE-NMe2(9M5/11M5)
141142  0  0  0  0  0  0  0  0999 V2000
    0.5460   -3.4018   -2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -2.1428   -2.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   -1.7671   -4.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -0.5240   -4.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    0.0225   -5.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -0.9607   -6.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -0.7210   -8.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -1.8495   -8.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -2.1144   -9.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -2.7853   -7.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -4.1660   -7.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -4.8575   -6.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -4.4410   -5.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -3.1178   -4.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800   -3.0012   -3.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -1.5853   -3.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306   -1.3302   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747    0.0554   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208    0.5117   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292    1.9384   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    2.6670    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    3.8535    0.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    2.3522    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    3.2489    0.9695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3236    3.6923    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    2.6443   -0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    2.9620   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    4.2190   -1.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    2.1264   -1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    0.6575   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    0.2359    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -1.2502    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -1.7175    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -3.2017    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -3.9308    2.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -4.0256    3.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -2.8778    4.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -2.5316    5.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -1.4698    5.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -0.9124    7.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.0149    7.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -0.6851    6.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.3199    6.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    1.4699    6.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -1.0636    4.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -1.9380    3.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639   -1.8809    2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    2.7461    2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    3.7582    2.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    3.1987    4.2536 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8608    1.7064    4.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    3.4574    5.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    3.9451    4.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    5.2912    4.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    6.0905    4.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    5.6067    3.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835    5.7553    2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7575    4.2733    3.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -2.1747   -6.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -3.2650   -2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -4.1775   -3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -3.7232   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -1.3066   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -2.4574   -2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -2.5984   -4.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -1.6665   -4.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -0.7042   -3.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    0.2610   -3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    0.9373   -5.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    0.3200   -6.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    0.1900   -8.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -2.2076   -9.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -1.2961  -10.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -3.0306  -10.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -4.7342   -8.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549   -4.1485   -8.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -5.0749   -5.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -5.9396   -6.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224   -4.6826   -5.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -5.1998   -4.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -2.8163   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457   -2.3388   -5.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -3.7372   -2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562   -3.1409   -4.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -1.4479   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -0.8644   -3.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7911   -2.0657   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9793   -1.4931   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1026    0.7807   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6276    0.2949   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    0.3996   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352   -0.0929    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    2.4536   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664    1.9241    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    4.2017    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    4.1230   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    4.5405    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494    2.4749   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    2.3518   -2.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309091704332D          

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M  END
> <DATABASE_ID>
HMDB0114734

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C47H82NO10P/c1-7-9-21-27-41-35-39(3)44(56-41)29-23-17-13-11-12-14-20-26-32-47(50)58-43(38-55-59(51,52)54-34-33-48(5)6)37-53-46(49)31-25-19-16-15-18-24-30-45-40(4)36-42(57-45)28-22-10-8-2/h35-36,43H,7-34,37-38H2,1-6H3,(H,51,52)/t43-/m1/s1

> <INCHI_KEY>
IQKDFNVCGYWRFA-VZUYHUTRSA-N

> <FORMULA>
C47H82NO10P

> <MOLECULAR_WEIGHT>
852.144

> <EXACT_MASS>
851.567634842

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
104.25171065962793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(dimethylamino)ethoxy][(2R)-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.83

> <JCHEM_LOGP>
11.56702374561964

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8560870312952753

> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072542894

> <JCHEM_POLAR_SURFACE_AREA>
137.88000000000002

> <JCHEM_REFRACTIVITY>
237.37880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethoxy((2R)-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0114734
     RDKit          3D
PE-NMe2(9M5/11M5)
141142  0  0  0  0  0  0  0  0999 V2000
    0.5460   -3.4018   -2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -2.1428   -2.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0452   -4.1660   -7.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 09-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-17         0                                  
HETATM    1  C   UNK     0      44.197   2.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.272   2.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.371   2.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.996  -3.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.200  -8.415   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.890  -9.748   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.665   2.894   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.741   2.054   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.760   1.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.114   0.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.686  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.352   0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.020   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.019  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.353  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.685   0.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.229   1.809   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.583   0.486   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.687   0.206   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.351  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.323   0.563   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.021  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.018   0.206   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.890  -7.081   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.660  -5.747   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.022   2.058   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.683   0.206   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.017  -2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.515   1.738   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.792   0.724   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.017  -0.564   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      35.354   0.206   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.016   0.206   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.684  -0.564   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      21.660  -8.415   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0      14.016   1.746   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      20.684  -2.104   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      17.810  -4.414   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      19.350  -5.954   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      15.349  -0.564   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      20.890  -4.414   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      19.350  -2.874   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      36.761  -0.420   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.606   0.063   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      19.350   0.206   0.000  0.00  0.00           O+0
HETATM   59  P   UNK     0      19.350  -4.414   0.000  0.00  0.00           P+0
HETATM   60  H   UNK     0      16.683  -1.334   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5   48                                                            
CONECT    6   48                                                            
CONECT    7    1    9                                                       
CONECT    8    2   10                                                       
CONECT    9    7   21                                                       
CONECT   10    8   22                                                       
CONECT   11   12   13                                                       
CONECT   12   11   14                                                       
CONECT   13   11   17                                                       
CONECT   14   12   20                                                       
CONECT   15   16   18                                                       
CONECT   16   15   19                                                       
CONECT   17   13   23                                                       
CONECT   18   15   24                                                       
CONECT   19   16   25                                                       
CONECT   20   14   26                                                       
CONECT   21    9   27                                                       
CONECT   22   10   28                                                       
CONECT   23   17   29                                                       
CONECT   24   18   30                                                       
CONECT   25   19   31                                                       
CONECT   26   20   32                                                       
CONECT   27   21   41                                                       
CONECT   28   22   42                                                       
CONECT   29   23   44                                                       
CONECT   30   24   45                                                       
CONECT   31   25   46                                                       
CONECT   32   26   47                                                       
CONECT   33   34   48                                                       
CONECT   34   33   54                                                       
CONECT   35   39   41                                                       
CONECT   36   40   42                                                       
CONECT   37   43   53                                                       
CONECT   38   43   55                                                       
CONECT   39    3   35   44                                                  
CONECT   40    4   36   45                                                  
CONECT   41   27   35   56                                                  
CONECT   42   28   36   57                                                  
CONECT   43   37   38   58   60                                             
CONECT   44   29   39   56                                                  
CONECT   45   30   40   57                                                  
CONECT   46   31   49   53                                                  
CONECT   47   32   50   58                                                  
CONECT   48    5    6   33                                                  
CONECT   49   46                                                            
CONECT   50   47                                                            
CONECT   51   59                                                            
CONECT   52   59                                                            
CONECT   53   37   46                                                       
CONECT   54   34   59                                                       
CONECT   55   38   59                                                       
CONECT   56   41   44                                                       
CONECT   57   42   45                                                       
CONECT   58   43   47                                                       
CONECT   59   51   52   54   55                                             
CONECT   60   43                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

COMPND    HMDB0114734
HETATM    1  C1  UNL     1       0.546  -3.402  -2.495  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.257  -2.143  -2.716  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.156  -1.767  -4.204  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.949  -0.524  -4.384  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.002   0.022  -5.786  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.611  -0.961  -6.730  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.862  -0.721  -8.052  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.424  -1.849  -8.597  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.878  -2.114  -9.979  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.502  -2.785  -7.549  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.045  -4.166  -7.672  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.154  -4.857  -6.386  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.059  -4.441  -5.328  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.008  -3.118  -4.698  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.080  -3.001  -3.570  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.962  -1.585  -3.030  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.931  -1.330  -1.921  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.875   0.055  -1.426  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.521   0.512  -0.856  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.729   1.938  -0.424  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.653   2.667   0.164  1.00  0.00           C  
HETATM   22  O1  UNL     1      -3.938   3.853   0.618  1.00  0.00           O  
HETATM   23  O2  UNL     1      -2.305   2.352   0.358  1.00  0.00           O  
HETATM   24  C22 UNL     1      -1.438   3.249   0.970  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.324   3.692   0.087  1.00  0.00           C  
HETATM   26  O3  UNL     1       0.569   2.644  -0.299  1.00  0.00           O  
HETATM   27  C24 UNL     1       1.682   2.962  -1.042  1.00  0.00           C  
HETATM   28  O4  UNL     1       1.795   4.219  -1.322  1.00  0.00           O  
HETATM   29  C25 UNL     1       2.747   2.126  -1.558  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.637   0.657  -1.438  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.540   0.236   0.029  1.00  0.00           C  
HETATM   32  C28 UNL     1       2.504  -1.250   0.115  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.390  -1.717   1.568  1.00  0.00           C  
HETATM   34  C30 UNL     1       2.401  -3.202   1.577  1.00  0.00           C  
HETATM   35  C31 UNL     1       2.271  -3.931   2.807  1.00  0.00           C  
HETATM   36  C32 UNL     1       1.085  -4.026   3.658  1.00  0.00           C  
HETATM   37  C33 UNL     1       0.488  -2.878   4.282  1.00  0.00           C  
HETATM   38  O5  UNL     1       0.761  -2.532   5.549  1.00  0.00           O  
HETATM   39  C34 UNL     1       0.121  -1.470   5.921  1.00  0.00           C  
HETATM   40  C35 UNL     1       0.273  -0.912   7.301  1.00  0.00           C  
HETATM   41  C36 UNL     1       1.436   0.015   7.316  1.00  0.00           C  
HETATM   42  C37 UNL     1       2.730  -0.685   6.944  1.00  0.00           C  
HETATM   43  C38 UNL     1       3.837   0.320   6.998  1.00  0.00           C  
HETATM   44  C39 UNL     1       3.615   1.470   6.046  1.00  0.00           C  
HETATM   45  C40 UNL     1      -0.627  -1.064   4.862  1.00  0.00           C  
HETATM   46  C41 UNL     1      -0.409  -1.938   3.824  1.00  0.00           C  
HETATM   47  C42 UNL     1      -1.064  -1.881   2.485  1.00  0.00           C  
HETATM   48  C43 UNL     1      -0.875   2.746   2.305  1.00  0.00           C  
HETATM   49  O6  UNL     1      -0.023   3.758   2.811  1.00  0.00           O  
HETATM   50  P1  UNL     1       0.641   3.199   4.254  1.00  0.00           P  
HETATM   51  O7  UNL     1       0.861   1.706   4.079  1.00  0.00           O  
HETATM   52  O8  UNL     1      -0.383   3.457   5.572  1.00  0.00           O  
HETATM   53  O9  UNL     1       2.163   3.945   4.509  1.00  0.00           O  
HETATM   54  C44 UNL     1       2.018   5.291   4.120  1.00  0.00           C  
HETATM   55  C45 UNL     1       3.268   6.090   4.253  1.00  0.00           C  
HETATM   56  N1  UNL     1       4.374   5.607   3.461  1.00  0.00           N  
HETATM   57  C46 UNL     1       4.183   5.755   2.042  1.00  0.00           C  
HETATM   58  C47 UNL     1       4.758   4.273   3.814  1.00  0.00           C  
HETATM   59  O10 UNL     1      -2.008  -2.175  -6.520  1.00  0.00           O  
HETATM   60  H1  UNL     1       1.586  -3.265  -2.915  1.00  0.00           H  
HETATM   61  H2  UNL     1       0.097  -4.177  -3.171  1.00  0.00           H  
HETATM   62  H3  UNL     1       0.559  -3.723  -1.448  1.00  0.00           H  
HETATM   63  H4  UNL     1      -0.009  -1.307  -2.073  1.00  0.00           H  
HETATM   64  H5  UNL     1      -1.337  -2.457  -2.583  1.00  0.00           H  
HETATM   65  H6  UNL     1      -0.662  -2.598  -4.720  1.00  0.00           H  
HETATM   66  H7  UNL     1       0.913  -1.666  -4.472  1.00  0.00           H  
HETATM   67  H8  UNL     1      -1.973  -0.704  -3.975  1.00  0.00           H  
HETATM   68  H9  UNL     1      -0.514   0.261  -3.731  1.00  0.00           H  
HETATM   69  H10 UNL     1      -1.633   0.937  -5.749  1.00  0.00           H  
HETATM   70  H11 UNL     1      -0.018   0.320  -6.160  1.00  0.00           H  
HETATM   71  H12 UNL     1      -1.668   0.190  -8.618  1.00  0.00           H  
HETATM   72  H13 UNL     1      -3.971  -2.208  -9.991  1.00  0.00           H  
HETATM   73  H14 UNL     1      -2.527  -1.296 -10.655  1.00  0.00           H  
HETATM   74  H15 UNL     1      -2.343  -3.031 -10.354  1.00  0.00           H  
HETATM   75  H16 UNL     1      -2.419  -4.734  -8.428  1.00  0.00           H  
HETATM   76  H17 UNL     1      -4.055  -4.148  -8.164  1.00  0.00           H  
HETATM   77  H18 UNL     1      -2.090  -5.075  -5.988  1.00  0.00           H  
HETATM   78  H19 UNL     1      -3.460  -5.940  -6.650  1.00  0.00           H  
HETATM   79  H20 UNL     1      -5.122  -4.683  -5.659  1.00  0.00           H  
HETATM   80  H21 UNL     1      -3.937  -5.200  -4.475  1.00  0.00           H  
HETATM   81  H22 UNL     1      -3.069  -2.816  -4.250  1.00  0.00           H  
HETATM   82  H23 UNL     1      -4.346  -2.339  -5.410  1.00  0.00           H  
HETATM   83  H24 UNL     1      -4.929  -3.737  -2.790  1.00  0.00           H  
HETATM   84  H25 UNL     1      -6.056  -3.141  -4.038  1.00  0.00           H  
HETATM   85  H26 UNL     1      -3.919  -1.448  -2.649  1.00  0.00           H  
HETATM   86  H27 UNL     1      -5.105  -0.864  -3.856  1.00  0.00           H  
HETATM   87  H28 UNL     1      -5.791  -2.066  -1.071  1.00  0.00           H  
HETATM   88  H29 UNL     1      -6.979  -1.493  -2.329  1.00  0.00           H  
HETATM   89  H30 UNL     1      -6.103   0.781  -2.255  1.00  0.00           H  
HETATM   90  H31 UNL     1      -6.628   0.295  -0.645  1.00  0.00           H  
HETATM   91  H32 UNL     1      -3.744   0.400  -1.637  1.00  0.00           H  
HETATM   92  H33 UNL     1      -4.235  -0.093   0.022  1.00  0.00           H  
HETATM   93  H34 UNL     1      -5.150   2.454  -1.361  1.00  0.00           H  
HETATM   94  H35 UNL     1      -5.666   1.924   0.232  1.00  0.00           H  
HETATM   95  H36 UNL     1      -1.981   4.202   1.271  1.00  0.00           H  
HETATM   96  H37 UNL     1      -0.808   4.123  -0.838  1.00  0.00           H  
HETATM   97  H38 UNL     1       0.235   4.541   0.523  1.00  0.00           H  
HETATM   98  H39 UNL     1       3.749   2.475  -1.140  1.00  0.00           H  
HETATM   99  H40 UNL     1       2.914   2.352  -2.678  1.00  0.00           H  
HETATM  100  H41 UNL     1       3.556   0.121  -1.812  1.00  0.00           H  
HETATM  101  H42 UNL     1       1.807   0.216  -2.027  1.00  0.00           H  
HETATM  102  H43 UNL     1       1.663   0.735   0.467  1.00  0.00           H  
HETATM  103  H44 UNL     1       3.442   0.654   0.527  1.00  0.00           H  
HETATM  104  H45 UNL     1       3.486  -1.645  -0.243  1.00  0.00           H  
HETATM  105  H46 UNL     1       1.695  -1.694  -0.463  1.00  0.00           H  
HETATM  106  H47 UNL     1       3.358  -1.383   2.040  1.00  0.00           H  
HETATM  107  H48 UNL     1       1.603  -1.254   2.097  1.00  0.00           H  
HETATM  108  H49 UNL     1       1.649  -3.601   0.807  1.00  0.00           H  
HETATM  109  H50 UNL     1       3.394  -3.485   1.082  1.00  0.00           H  
HETATM  110  H51 UNL     1       3.137  -3.555   3.496  1.00  0.00           H  
HETATM  111  H52 UNL     1       2.667  -5.007   2.621  1.00  0.00           H  
HETATM  112  H53 UNL     1       1.362  -4.755   4.516  1.00  0.00           H  
HETATM  113  H54 UNL     1       0.269  -4.643   3.111  1.00  0.00           H  
HETATM  114  H55 UNL     1       0.372  -1.718   8.065  1.00  0.00           H  
HETATM  115  H56 UNL     1      -0.650  -0.328   7.525  1.00  0.00           H  
HETATM  116  H57 UNL     1       1.242   0.903   6.696  1.00  0.00           H  
HETATM  117  H58 UNL     1       1.534   0.382   8.379  1.00  0.00           H  
HETATM  118  H59 UNL     1       2.605  -0.997   5.875  1.00  0.00           H  
HETATM  119  H60 UNL     1       2.878  -1.545   7.599  1.00  0.00           H  
HETATM  120  H61 UNL     1       4.777  -0.210   6.789  1.00  0.00           H  
HETATM  121  H62 UNL     1       3.934   0.765   8.024  1.00  0.00           H  
HETATM  122  H63 UNL     1       4.605   1.985   5.962  1.00  0.00           H  
HETATM  123  H64 UNL     1       3.390   1.077   5.031  1.00  0.00           H  
HETATM  124  H65 UNL     1       2.868   2.160   6.447  1.00  0.00           H  
HETATM  125  H66 UNL     1      -1.275  -0.192   4.871  1.00  0.00           H  
HETATM  126  H67 UNL     1      -2.159  -1.958   2.538  1.00  0.00           H  
HETATM  127  H68 UNL     1      -0.765  -0.902   2.033  1.00  0.00           H  
HETATM  128  H69 UNL     1      -0.662  -2.661   1.823  1.00  0.00           H  
HETATM  129  H70 UNL     1      -0.311   1.814   2.131  1.00  0.00           H  
HETATM  130  H71 UNL     1      -1.656   2.589   3.061  1.00  0.00           H  
HETATM  131  H72 UNL     1      -0.625   2.602   6.007  1.00  0.00           H  
HETATM  132  H73 UNL     1       1.265   5.731   4.823  1.00  0.00           H  
HETATM  133  H74 UNL     1       1.574   5.283   3.123  1.00  0.00           H  
HETATM  134  H75 UNL     1       3.617   6.031   5.324  1.00  0.00           H  
HETATM  135  H76 UNL     1       3.137   7.162   4.058  1.00  0.00           H  
HETATM  136  H77 UNL     1       3.123   5.604   1.733  1.00  0.00           H  
HETATM  137  H78 UNL     1       4.588   6.673   1.615  1.00  0.00           H  
HETATM  138  H79 UNL     1       4.745   4.912   1.542  1.00  0.00           H  
HETATM  139  H80 UNL     1       4.506   4.106   4.889  1.00  0.00           H  
HETATM  140  H81 UNL     1       4.151   3.558   3.226  1.00  0.00           H  
HETATM  141  H82 UNL     1       5.852   4.151   3.677  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7    7   59
CONECT    7    8   71
CONECT    8    9   10   10
CONECT    9   72   73   74
CONECT   10   11   59
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   93   94
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   48   95
CONECT   25   26   96   97
CONECT   26   27
CONECT   27   28   28   29
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   46   46
CONECT   38   39
CONECT   39   40   45   45
CONECT   40   41  114  115
CONECT   41   42  116  117
CONECT   42   43  118  119
CONECT   43   44  120  121
CONECT   44  122  123  124
CONECT   45   46  125
CONECT   46   47
CONECT   47  126  127  128
CONECT   48   49  129  130
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  131
CONECT   53   54
CONECT   54   55  132  133
CONECT   55   56  134  135
CONECT   56   57   58
CONECT   57  136  137  138
CONECT   58  139  140  141
END

HMDB0114734
     RDKit          3D
PE-NMe2(9M5/11M5)
141142  0  0  0  0  0  0  0  0999 V2000
    0.5460   -3.4018   -2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -2.1428   -2.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   -1.7671   -4.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -0.5240   -4.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    0.0225   -5.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -0.9607   -6.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -0.7210   -8.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -1.8495   -8.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -2.1144   -9.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -2.7853   -7.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -4.1660   -7.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -4.8575   -6.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -4.4410   -5.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -3.1178   -4.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800   -3.0012   -3.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -1.5853   -3.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5208    0.5117   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292    1.9384   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    2.6670    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    3.8535    0.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    2.3522    0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    3.2489    0.9695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3236    3.6923    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    2.6443   -0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    2.9620   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    4.2190   -1.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6371    0.6575   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    0.2359    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -1.2502    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -1.7175    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -3.2017    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -3.9308    2.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -4.0256    3.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -2.8778    4.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -2.5316    5.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -1.4698    5.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -0.9124    7.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[2-(dimethylamino)Ethoxy][(2R)-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinate	Generator
PE-NMe2(MonoMe(9,5)/MonoMe(11,5))	SMPDB
DMPE(9M5/11M5)	SMPDB
DMPE(MonoMe(9,5)/MonoMe(11,5))	SMPDB
dimethylphosphatidylethanolamine	SMPDB
N-dimethylphosphatidylethanolamine	SMPDB
phosphatidyl-N-dimethylethanolamine	SMPDB
phosphatidyl-N,N-dimethylethanolamine	SMPDB
PE-NMe2(9M5/11M5)	SMPDB

Chemical Formula

C₄₇H₈₂NO₁₀P

Average Molecular Weight

852.144

Monoisotopic Molecular Weight

851.567634842

IUPAC Name

[2-(dimethylamino)ethoxy][(2R)-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid

Traditional Name

2-(dimethylamino)ethoxy((2R)-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1

InChI Identifier

InChI=1S/C47H82NO10P/c1-7-9-21-27-41-35-39(3)44(56-41)29-23-17-13-11-12-14-20-26-32-47(50)58-43(38-55-59(51,52)54-34-33-48(5)6)37-53-46(49)31-25-19-16-15-18-24-30-45-40(4)36-42(57-45)28-22-10-8-2/h35-36,43H,7-34,37-38H2,1-6H3,(H,51,52)/t43-/m1/s1

InChI Key

IQKDFNVCGYWRFA-VZUYHUTRSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Dimethylphosphatidylethanolamines

Alternative Parents

Substituents

Dimethylphosphatidylethanolamine
Furanoid fatty acid
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Heteroaromatic compound
Furan
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Amine
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylcholine Biosynthesis PC(9M5/11M5) (PathBank: SMP0030319)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.83	ALOGPS
logP	11.57	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	137.88 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	237.38 m³·mol⁻¹	ChemAxon
Polarizability	104.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	296.974	31661259
DarkChem	[M-H]-	283.269	31661259
DeepCCS	[M+H]+	296.438	30932474
DeepCCS	[M-H]-	294.151	30932474
DeepCCS	[M-2H]-	327.391	30932474
DeepCCS	[M+Na]+	302.178	30932474
AllCCS	[M+H]+	280.2	32859911
AllCCS	[M+H-H2O]+	280.1	32859911
AllCCS	[M+NH4]+	280.3	32859911
AllCCS	[M+Na]+	280.3	32859911
AllCCS	[M-H]-	268.8	32859911
AllCCS	[M+Na-2H]-	276.2	32859911
AllCCS	[M+HCOO]-	284.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe2(9M5/11M5)	[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1	5166.4	Standard polar	33892256
PE-NMe2(9M5/11M5)	[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1	5150.9	Standard non polar	33892256
PE-NMe2(9M5/11M5)	[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1	5513.8	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(9M5/11M5) 10V, Positive-QTOF	splash10-0udi-2200003190-0edd4d1bb52a7744710d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(9M5/11M5) 20V, Positive-QTOF	splash10-00di-9301003230-0446319e87eabc085ec8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(9M5/11M5) 40V, Positive-QTOF	splash10-00di-9200000000-37153147deff6ff0f486	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(9M5/11M5) 10V, Negative-QTOF	splash10-0uxr-3400010190-836f5b54c191b9d3c171	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(9M5/11M5) 20V, Negative-QTOF	splash10-0ara-7469011010-339dbb87f466fd478a15	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(9M5/11M5) 40V, Negative-QTOF	splash10-004i-9111000000-bb0f3baab351698138b4	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(9M5/11M5)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for PE-NMe2(9M5/11M5) (HMDB0114734)

MOL for HMDB0114734 (PE-NMe2(9M5/11M5))

3D MOL for HMDB0114734 (PE-NMe2(9M5/11M5))

3D SDF for HMDB0114734 (PE-NMe2(9M5/11M5))

3D-SDF for HMDB0114734 (PE-NMe2(9M5/11M5))

PDB for HMDB0114734 (PE-NMe2(9M5/11M5))

3D PDB for HMDB0114734 (PE-NMe2(9M5/11M5))

SMILES for HMDB0114734 (PE-NMe2(9M5/11M5))

INCHI for HMDB0114734 (PE-NMe2(9M5/11M5))

Structure for HMDB0114734 (PE-NMe2(9M5/11M5))

3D Structure for HMDB0114734 (PE-NMe2(9M5/11M5))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra