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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 00:14:04 UTC

Update Date

2022-11-30 19:25:17 UTC

HMDB ID

HMDB0113834

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE-NMe(9M5/9D3)

Description

PE-NMe(9M5/9D3) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Monomethylphosphatidylethanolamines 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-NMe(9M5/9D3), 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 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoic 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


  Mrv1652309091702132D          

 56 57  0  0  1  0            999 V2000
   22.2479    1.4642    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
   16.9841    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.0477    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
    7.3978    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4274    1.5505    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
   20.9425    0.8830    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
    3.9360   -0.3020    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
    4.6505    0.1105    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
    3.2215    0.1105    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
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1220    0.9693    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
    2.5070   -0.3020    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
    6.0794    0.1105    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
   19.6371    0.3018    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
    1.7926    0.1105    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
    6.7939   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4041    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5972    0.9310    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
    0.9919   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8166    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373    0.1105    0.0000 C   0  0  2  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
   -0.2276   -0.5795    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
   11.0807   -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
    6.9853    4.3164    0.0000 N   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
    7.5083    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    2.9980    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
    7.3978    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646   -0.2250    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
    0.3244    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    2.1730    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518    0.5230    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
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  8  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
 30 29  1  0  0  0  0
 34  3  1  0  0  0  0
 34 31  1  0  0  0  0
 35  4  1  0  0  0  0
 36  5  1  0  0  0  0
 36 35  1  0  0  0  0
 37 24  1  0  0  0  0
 37 31  2  0  0  0  0
 38 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 25  1  0  0  0  0
 39 34  2  0  0  0  0
 40 23  1  0  0  0  0
 40 35  2  0  0  0  0
 41 26  1  0  0  0  0
 41 36  2  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44  6  1  0  0  0  0
 44 29  1  0  0  0  0
 45 42  2  0  0  0  0
 46 43  2  0  0  0  0
 49 32  1  0  0  0  0
 49 42  1  0  0  0  0
 50 30  1  0  0  0  0
 51 33  1  0  0  0  0
 52 37  1  0  0  0  0
 52 39  1  0  0  0  0
 38 53  1  6  0  0  0
 53 43  1  0  0  0  0
 54 40  1  0  0  0  0
 54 41  1  0  0  0  0
 55 47  1  0  0  0  0
 55 48  2  0  0  0  0
 55 50  1  0  0  0  0
 55 51  1  0  0  0  0
 38 56  1  6  0  0  0
M  END

HMDB0113834
     RDKit          3D
PE-NMe(9M5/9D3)
129130  0  0  0  0  0  0  0  0999 V2000
    7.6150   -7.0623    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119   -5.9697    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082   -5.0907   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694   -4.4319   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889   -3.5717   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403   -2.4584    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538   -1.5798    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813   -0.6926    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601    0.4423    2.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203   -1.0358    1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -0.2947    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    1.0258    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    1.7704    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    3.0805   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    3.8678    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    3.1691   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    2.8587   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    2.1765   -2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625    0.8693   -1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    0.3999   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    0.1191   -2.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -1.1377   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -1.7509   -2.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0210   -1.9534   -3.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -0.7586   -4.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -1.1051   -5.9645 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6888   -2.2224   -6.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -1.5918   -6.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    0.2915   -6.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    1.0717   -6.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    2.3503   -6.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    3.1257   -5.8969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938    2.4629   -5.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -0.8496   -1.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212   -1.2592   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881   -2.4609   -0.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3038   -0.3355   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782    0.7309    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402    0.4143    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -0.3463    1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   -0.4875    3.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -1.2497    3.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -1.3716    5.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -0.1335    5.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    0.6217    5.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394    0.4690    6.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    1.2263    6.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.3193    6.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    2.5094    7.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.8390    6.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    1.9027    4.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    2.8650    4.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    1.5244    4.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    2.0653    3.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015   -2.0788    0.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937   -6.7781    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290   -7.3644   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611   -7.9618    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253   -5.3478    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079   -6.4371    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -4.3016    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -5.7223   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098   -3.8539   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -5.2448   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384   -4.1822    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506   -3.1878   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0921   -1.6052    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7387    1.3080    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183    0.1381    3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    0.7863    3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952   -0.9050    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -0.0560    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.6165    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    0.7513   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    1.1083    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420    2.0012    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    2.9132   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    3.6810    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    4.8441   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    4.0872    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    2.3362    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    3.9149   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    3.8433   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824    2.3211   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    2.8852   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    2.0722   -3.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -1.8047   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -0.9388   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -2.7332   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -2.7370   -3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -2.3261   -3.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -1.6675   -7.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414    0.5147   -5.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    1.3780   -5.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311    2.1151   -7.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    2.9669   -6.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7207    3.3105   -5.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2964    3.2335   -5.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5628    2.1326   -4.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218    1.6150   -6.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035   -0.9415   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6527    0.1033   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976    1.3931    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    1.4302   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137    1.4102    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309091702132D          

 56 57  0  0  1  0            999 V2000
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 55 50  1  0  0  0  0
 55 51  1  0  0  0  0
 38 56  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0113834

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H74NO10P/c1-7-9-18-24-37-31-34(3)39(52-37)25-19-14-10-12-16-21-27-42(45)49-32-38(33-51-55(47,48)50-30-29-44-6)53-43(46)28-22-17-13-11-15-20-26-41-36(5)35(4)40(54-41)23-8-2/h31,38,44H,7-30,32-33H2,1-6H3,(H,47,48)/t38-/m1/s1

> <INCHI_KEY>
ZUWYCCCECMYNLD-KXQOOQHDSA-N

> <FORMULA>
C43H74NO10P

> <MOLECULAR_WEIGHT>
796.036

> <EXACT_MASS>
795.505034585

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
94.71253809968596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
10.178766102697633

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8562069266097736

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536700068

> <JCHEM_POLAR_SURFACE_AREA>
146.67000000000002

> <JCHEM_REFRACTIVITY>
218.72130000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0113834
     RDKit          3D
PE-NMe(9M5/9D3)
129130  0  0  0  0  0  0  0  0999 V2000
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   -1.8476    2.0653    3.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2833   -2.7370   -3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0137   -2.3064    3.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454   -0.9164    3.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -2.1720    5.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -1.8282    5.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -0.4467    7.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4219    0.4074    7.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    1.4188    5.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8176    2.3606    4.1155 H   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      41.529   2.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.114   0.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.704   2.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.281  -3.822   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.996  -3.126   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.809   9.391   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.998   2.894   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.583   0.486   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.093   1.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.352   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.019  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.686  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.685   0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.561   1.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.020   0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.351  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.656   0.563   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.353  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.018   0.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.809   6.724   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.039   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.354   2.058   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.017  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.683   1.746   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.848   1.738   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.124   0.724   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.683   0.206   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.687   0.206   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.684  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.016   0.206   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      13.039   8.057   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      20.684  -2.104   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      14.016   1.746   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.889   4.056   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      15.349   5.596   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      19.350   0.206   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.809   4.056   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      15.349   2.516   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      34.094  -0.420   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       0.606   0.063   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0      15.349   4.056   0.000  0.00  0.00           P+0
HETATM   56  H   UNK     0      18.017   0.976   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   44                                                            
CONECT    7    1    9                                                       
CONECT    8    2   23                                                       
CONECT    9    7   18                                                       
CONECT   10   12   14                                                       
CONECT   11   13   15                                                       
CONECT   12   10   16                                                       
CONECT   13   11   17                                                       
CONECT   14   10   19                                                       
CONECT   15   11   20                                                       
CONECT   16   12   21                                                       
CONECT   17   13   22                                                       
CONECT   18    9   24                                                       
CONECT   19   14   25                                                       
CONECT   20   15   26                                                       
CONECT   21   16   27                                                       
CONECT   22   17   28                                                       
CONECT   23    8   40                                                       
CONECT   24   18   37                                                       
CONECT   25   19   39                                                       
CONECT   26   20   41                                                       
CONECT   27   21   42                                                       
CONECT   28   22   43                                                       
CONECT   29   30   44                                                       
CONECT   30   29   50                                                       
CONECT   31   34   37                                                       
CONECT   32   38   49                                                       
CONECT   33   38   51                                                       
CONECT   34    3   31   39                                                  
CONECT   35    4   36   40                                                  
CONECT   36    5   35   41                                                  
CONECT   37   24   31   52                                                  
CONECT   38   32   33   53   56                                             
CONECT   39   25   34   52                                                  
CONECT   40   23   35   54                                                  
CONECT   41   26   36   54                                                  
CONECT   42   27   45   49                                                  
CONECT   43   28   46   53                                                  
CONECT   44    6   29                                                       
CONECT   45   42                                                            
CONECT   46   43                                                            
CONECT   47   55                                                            
CONECT   48   55                                                            
CONECT   49   32   42                                                       
CONECT   50   30   55                                                       
CONECT   51   33   55                                                       
CONECT   52   37   39                                                       
CONECT   53   38   43                                                       
CONECT   54   40   41                                                       
CONECT   55   47   48   50   51                                             
CONECT   56   38                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

COMPND    HMDB0113834
HETATM    1  C1  UNL     1       7.615  -7.062   0.407  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.712  -5.970   0.898  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.208  -5.091  -0.234  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.369  -4.432  -0.963  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.189  -3.572  -0.059  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.440  -2.458   0.562  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.054  -1.580   1.449  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.081  -0.693   1.820  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.260   0.442   2.762  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.920  -1.036   1.169  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.636  -0.295   1.323  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.691   1.026   0.548  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.384   1.770   0.716  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.438   3.080  -0.039  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.176   3.868   0.090  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.949   3.169  -0.443  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.048   2.859  -1.899  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.152   2.177  -2.439  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.463   0.869  -1.845  1.00  0.00           C  
HETATM   20  O1  UNL     1       0.310   0.400  -0.974  1.00  0.00           O  
HETATM   21  O2  UNL     1      -1.571   0.119  -2.196  1.00  0.00           O  
HETATM   22  C20 UNL     1      -1.833  -1.138  -1.608  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.096  -1.751  -2.148  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.021  -1.953  -3.651  1.00  0.00           C  
HETATM   25  O3  UNL     1      -2.787  -0.759  -4.302  1.00  0.00           O  
HETATM   26  P1  UNL     1      -2.720  -1.105  -5.964  1.00  0.00           P  
HETATM   27  O4  UNL     1      -3.689  -2.222  -6.261  1.00  0.00           O  
HETATM   28  O5  UNL     1      -1.149  -1.592  -6.372  1.00  0.00           O  
HETATM   29  O6  UNL     1      -3.109   0.292  -6.804  1.00  0.00           O  
HETATM   30  C23 UNL     1      -3.949   1.072  -6.030  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.331   2.350  -6.758  1.00  0.00           C  
HETATM   32  N1  UNL     1      -5.213   3.126  -5.897  1.00  0.00           N  
HETATM   33  C25 UNL     1      -6.494   2.463  -5.730  1.00  0.00           C  
HETATM   34  O7  UNL     1      -4.151  -0.850  -1.808  1.00  0.00           O  
HETATM   35  C26 UNL     1      -5.221  -1.259  -1.017  1.00  0.00           C  
HETATM   36  O8  UNL     1      -5.188  -2.461  -0.643  1.00  0.00           O  
HETATM   37  C27 UNL     1      -6.304  -0.335  -0.654  1.00  0.00           C  
HETATM   38  C28 UNL     1      -5.978   0.731   0.311  1.00  0.00           C  
HETATM   39  C29 UNL     1      -5.540   0.414   1.673  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.292  -0.346   1.890  1.00  0.00           C  
HETATM   41  C31 UNL     1      -4.099  -0.488   3.400  1.00  0.00           C  
HETATM   42  C32 UNL     1      -2.863  -1.250   3.735  1.00  0.00           C  
HETATM   43  C33 UNL     1      -2.683  -1.372   5.199  1.00  0.00           C  
HETATM   44  C34 UNL     1      -2.467  -0.134   5.992  1.00  0.00           C  
HETATM   45  C35 UNL     1      -1.235   0.622   5.692  1.00  0.00           C  
HETATM   46  O9  UNL     1      -0.139   0.469   6.443  1.00  0.00           O  
HETATM   47  C36 UNL     1       0.848   1.226   6.008  1.00  0.00           C  
HETATM   48  C37 UNL     1       2.215   1.319   6.600  1.00  0.00           C  
HETATM   49  C38 UNL     1       2.281   2.509   7.505  1.00  0.00           C  
HETATM   50  C39 UNL     1       2.023   3.839   6.871  1.00  0.00           C  
HETATM   51  C40 UNL     1       0.360   1.903   4.916  1.00  0.00           C  
HETATM   52  C41 UNL     1       1.054   2.865   4.028  1.00  0.00           C  
HETATM   53  C42 UNL     1      -0.976   1.524   4.704  1.00  0.00           C  
HETATM   54  C43 UNL     1      -1.848   2.065   3.632  1.00  0.00           C  
HETATM   55  O10 UNL     1       6.201  -2.079   0.449  1.00  0.00           O  
HETATM   56  H1  UNL     1       8.694  -6.778   0.557  1.00  0.00           H  
HETATM   57  H2  UNL     1       7.429  -7.364  -0.627  1.00  0.00           H  
HETATM   58  H3  UNL     1       7.461  -7.962   1.068  1.00  0.00           H  
HETATM   59  H4  UNL     1       7.225  -5.348   1.658  1.00  0.00           H  
HETATM   60  H5  UNL     1       5.808  -6.437   1.352  1.00  0.00           H  
HETATM   61  H6  UNL     1       5.581  -4.302   0.201  1.00  0.00           H  
HETATM   62  H7  UNL     1       5.610  -5.722  -0.914  1.00  0.00           H  
HETATM   63  H8  UNL     1       7.010  -3.854  -1.819  1.00  0.00           H  
HETATM   64  H9  UNL     1       8.014  -5.245  -1.329  1.00  0.00           H  
HETATM   65  H10 UNL     1       8.638  -4.182   0.766  1.00  0.00           H  
HETATM   66  H11 UNL     1       9.051  -3.188  -0.651  1.00  0.00           H  
HETATM   67  H12 UNL     1       9.092  -1.605   1.773  1.00  0.00           H  
HETATM   68  H13 UNL     1       7.739   1.308   2.232  1.00  0.00           H  
HETATM   69  H14 UNL     1       7.918   0.138   3.596  1.00  0.00           H  
HETATM   70  H15 UNL     1       6.290   0.786   3.163  1.00  0.00           H  
HETATM   71  H16 UNL     1       3.795  -0.905   0.991  1.00  0.00           H  
HETATM   72  H17 UNL     1       4.499  -0.056   2.389  1.00  0.00           H  
HETATM   73  H18 UNL     1       5.532   1.617   0.909  1.00  0.00           H  
HETATM   74  H19 UNL     1       4.864   0.751  -0.512  1.00  0.00           H  
HETATM   75  H20 UNL     1       2.570   1.108   0.420  1.00  0.00           H  
HETATM   76  H21 UNL     1       3.242   2.001   1.794  1.00  0.00           H  
HETATM   77  H22 UNL     1       3.719   2.913  -1.111  1.00  0.00           H  
HETATM   78  H23 UNL     1       4.256   3.681   0.403  1.00  0.00           H  
HETATM   79  H24 UNL     1       2.334   4.844  -0.417  1.00  0.00           H  
HETATM   80  H25 UNL     1       2.006   4.087   1.155  1.00  0.00           H  
HETATM   81  H26 UNL     1       0.722   2.336   0.220  1.00  0.00           H  
HETATM   82  H27 UNL     1       0.110   3.915  -0.332  1.00  0.00           H  
HETATM   83  H28 UNL     1       1.131   3.843  -2.431  1.00  0.00           H  
HETATM   84  H29 UNL     1       1.982   2.321  -2.171  1.00  0.00           H  
HETATM   85  H30 UNL     1      -1.025   2.885  -2.329  1.00  0.00           H  
HETATM   86  H31 UNL     1      -0.021   2.072  -3.543  1.00  0.00           H  
HETATM   87  H32 UNL     1      -0.951  -1.805  -1.660  1.00  0.00           H  
HETATM   88  H33 UNL     1      -2.019  -0.939  -0.524  1.00  0.00           H  
HETATM   89  H34 UNL     1      -3.249  -2.733  -1.673  1.00  0.00           H  
HETATM   90  H35 UNL     1      -2.283  -2.737  -3.845  1.00  0.00           H  
HETATM   91  H36 UNL     1      -4.024  -2.326  -3.983  1.00  0.00           H  
HETATM   92  H37 UNL     1      -1.106  -1.667  -7.366  1.00  0.00           H  
HETATM   93  H38 UNL     1      -4.841   0.515  -5.705  1.00  0.00           H  
HETATM   94  H39 UNL     1      -3.397   1.378  -5.107  1.00  0.00           H  
HETATM   95  H40 UNL     1      -4.831   2.115  -7.719  1.00  0.00           H  
HETATM   96  H41 UNL     1      -3.447   2.967  -6.965  1.00  0.00           H  
HETATM   97  H42 UNL     1      -4.721   3.310  -5.003  1.00  0.00           H  
HETATM   98  H43 UNL     1      -7.296   3.234  -5.902  1.00  0.00           H  
HETATM   99  H44 UNL     1      -6.563   2.133  -4.659  1.00  0.00           H  
HETATM  100  H45 UNL     1      -6.622   1.615  -6.426  1.00  0.00           H  
HETATM  101  H46 UNL     1      -7.204  -0.942  -0.343  1.00  0.00           H  
HETATM  102  H47 UNL     1      -6.653   0.103  -1.648  1.00  0.00           H  
HETATM  103  H48 UNL     1      -6.898   1.393   0.378  1.00  0.00           H  
HETATM  104  H49 UNL     1      -5.245   1.430  -0.210  1.00  0.00           H  
HETATM  105  H50 UNL     1      -5.414   1.410   2.214  1.00  0.00           H  
HETATM  106  H51 UNL     1      -6.392  -0.086   2.212  1.00  0.00           H  
HETATM  107  H52 UNL     1      -3.406   0.055   1.383  1.00  0.00           H  
HETATM  108  H53 UNL     1      -4.408  -1.389   1.541  1.00  0.00           H  
HETATM  109  H54 UNL     1      -4.195   0.472   3.904  1.00  0.00           H  
HETATM  110  H55 UNL     1      -4.977  -1.123   3.727  1.00  0.00           H  
HETATM  111  H56 UNL     1      -3.014  -2.306   3.346  1.00  0.00           H  
HETATM  112  H57 UNL     1      -1.945  -0.916   3.204  1.00  0.00           H  
HETATM  113  H58 UNL     1      -1.924  -2.172   5.471  1.00  0.00           H  
HETATM  114  H59 UNL     1      -3.642  -1.828   5.614  1.00  0.00           H  
HETATM  115  H60 UNL     1      -2.496  -0.447   7.077  1.00  0.00           H  
HETATM  116  H61 UNL     1      -3.370   0.515   5.888  1.00  0.00           H  
HETATM  117  H62 UNL     1       2.422   0.407   7.203  1.00  0.00           H  
HETATM  118  H63 UNL     1       2.934   1.419   5.756  1.00  0.00           H  
HETATM  119  H64 UNL     1       1.453   2.386   8.277  1.00  0.00           H  
HETATM  120  H65 UNL     1       3.202   2.512   8.137  1.00  0.00           H  
HETATM  121  H66 UNL     1       2.250   4.615   7.675  1.00  0.00           H  
HETATM  122  H67 UNL     1       2.668   4.086   6.019  1.00  0.00           H  
HETATM  123  H68 UNL     1       0.958   4.010   6.627  1.00  0.00           H  
HETATM  124  H69 UNL     1       0.778   2.589   2.979  1.00  0.00           H  
HETATM  125  H70 UNL     1       0.679   3.878   4.201  1.00  0.00           H  
HETATM  126  H71 UNL     1       2.153   2.754   4.090  1.00  0.00           H  
HETATM  127  H72 UNL     1      -1.395   3.001   3.217  1.00  0.00           H  
HETATM  128  H73 UNL     1      -2.032   1.411   2.794  1.00  0.00           H  
HETATM  129  H74 UNL     1      -2.818   2.361   4.116  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7    7   55
CONECT    7    8   67
CONECT    8    9   10   10
CONECT    9   68   69   70
CONECT   10   11   55
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   85   86
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   87   88
CONECT   23   24   34   89
CONECT   24   25   90   91
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   92
CONECT   29   30
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   97
CONECT   33   98   99  100
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  101  102
CONECT   38   39  103  104
CONECT   39   40  105  106
CONECT   40   41  107  108
CONECT   41   42  109  110
CONECT   42   43  111  112
CONECT   43   44  113  114
CONECT   44   45  115  116
CONECT   45   46   53   53
CONECT   46   47
CONECT   47   48   51   51
CONECT   48   49  117  118
CONECT   49   50  119  120
CONECT   50  121  122  123
CONECT   51   52   53
CONECT   52  124  125  126
CONECT   53   54
CONECT   54  127  128  129
END

HMDB0113834
     RDKit          3D
PE-NMe(9M5/9D3)
129130  0  0  0  0  0  0  0  0999 V2000
    7.6150   -7.0623    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119   -5.9697    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082   -5.0907   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694   -4.4319   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889   -3.5717   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403   -2.4584    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538   -1.5798    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813   -0.6926    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601    0.4423    2.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203   -1.0358    1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -0.2947    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    1.0258    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    1.7704    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    3.0805   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    3.8678    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    3.1691   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    2.8587   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    2.1765   -2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625    0.8693   -1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    0.3999   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    0.1191   -2.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -1.1377   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -1.7509   -2.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0210   -1.9534   -3.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -0.7586   -4.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -1.1051   -5.9645 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6888   -2.2224   -6.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -1.5918   -6.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    0.2915   -6.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    1.0717   -6.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    2.3503   -6.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    3.1257   -5.8969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938    2.4629   -5.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -0.8496   -1.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212   -1.2592   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881   -2.4609   -0.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3038   -0.3355   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782    0.7309    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402    0.4143    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -0.3463    1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   -0.4875    3.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -1.2497    3.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -1.3716    5.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -0.1335    5.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    0.6217    5.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394    0.4690    6.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    1.2263    6.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.3193    6.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    2.5094    7.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.8390    6.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    1.9027    4.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    2.8650    4.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    1.5244    4.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    2.0653    3.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015   -2.0788    0.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937   -6.7781    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290   -7.3644   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611   -7.9618    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253   -5.3478    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079   -6.4371    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -4.3016    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -5.7223   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098   -3.8539   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0506   -3.1878   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9241   -2.1720    5.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -1.8282    5.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -0.4467    7.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    0.5149    5.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.4074    7.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    1.4188    5.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    2.3860    8.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    2.5118    8.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    4.6149    7.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    4.0864    6.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    4.0102    6.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    2.5886    2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    3.8776    4.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    2.7536    4.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    3.0007    3.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    1.4110    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    2.3606    4.1155 H   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
[(2R)-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinate	Generator
PE-NMe(MonoMe(9,5)/DiMe(9,3))	SMPDB
MMPE(9M5/9D3)	SMPDB
MMPE(MonoMe(9,5)/DiMe(9,3))	SMPDB
monomethylphosphatidylethanolamine	SMPDB
N-monomethylphosphatidylethanolamine	SMPDB
phosphatidyl-N-methylethanolamine	SMPDB
PE-NMe(9M5/9D3)	SMPDB

Chemical Formula

C₄₃H₇₄NO₁₀P

Average Molecular Weight

796.036

Monoisotopic Molecular Weight

795.505034585

IUPAC Name

[(2R)-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid

Traditional Name

(2R)-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy(2-(methylamino)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1

InChI Identifier

InChI=1S/C43H74NO10P/c1-7-9-18-24-37-31-34(3)39(52-37)25-19-14-10-12-16-21-27-42(45)49-32-38(33-51-55(47,48)50-30-29-44-6)53-43(46)28-22-17-13-11-15-20-26-41-36(5)35(4)40(54-41)23-8-2/h31,38,44H,7-30,32-33H2,1-6H3,(H,47,48)/t38-/m1/s1

InChI Key

ZUWYCCCECMYNLD-KXQOOQHDSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine 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

Monomethylphosphatidylethanolamines

Alternative Parents

Substituents

Monomethylphosphatidylethanolamine
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
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Secondary amine
Carboxylic acid derivative
Organoheterocyclic compound
Secondary aliphatic amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
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(9M5/9D3) (PathBank: SMP0030316)

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	7.02	ALOGPS
logP	10.18	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	146.67 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	218.72 m³·mol⁻¹	ChemAxon
Polarizability	94.71 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]+	284.881	31661259
DarkChem	[M-H]-	269.837	31661259
DeepCCS	[M+H]+	280.742	30932474
DeepCCS	[M-H]-	278.417	30932474
DeepCCS	[M-2H]-	311.404	30932474
DeepCCS	[M+Na]+	286.482	30932474
AllCCS	[M+H]+	268.9	32859911
AllCCS	[M+H-H2O]+	268.7	32859911
AllCCS	[M+NH4]+	269.0	32859911
AllCCS	[M+Na]+	269.1	32859911
AllCCS	[M-H]-	256.5	32859911
AllCCS	[M+Na-2H]-	263.5	32859911
AllCCS	[M+HCOO]-	271.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(9M5/9D3)	[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1	5151.9	Standard polar	33892256
PE-NMe(9M5/9D3)	[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1	4861.1	Standard non polar	33892256
PE-NMe(9M5/9D3)	[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1	5275.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(9M5/9D3),1TMS,isomer #1	CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	5450.6	Semi standard non polar	33892256
PE-NMe(9M5/9D3),1TMS,isomer #1	CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	4837.7	Standard non polar	33892256
PE-NMe(9M5/9D3),1TMS,isomer #1	CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	6414.2	Standard polar	33892256
PE-NMe(9M5/9D3),1TMS,isomer #2	CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	5687.3	Semi standard non polar	33892256
PE-NMe(9M5/9D3),1TMS,isomer #2	CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	4794.4	Standard non polar	33892256
PE-NMe(9M5/9D3),1TMS,isomer #2	CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	7163.6	Standard 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-NMe(9M5/9D3) 10V, Positive-QTOF	splash10-0002-3100004900-a100290c81047448f828	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9M5/9D3) 20V, Positive-QTOF	splash10-0a4i-9610034800-1b8f0b6376d144aa9413	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9M5/9D3) 40V, Positive-QTOF	splash10-0a4i-9210000000-fe52996ffc480ff7deea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9M5/9D3) 10V, Negative-QTOF	splash10-0f96-4400010900-f4fd75484c63e428ee59	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9M5/9D3) 20V, Negative-QTOF	splash10-004i-9854110100-b33ce0adaab8f4bc5c10	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9M5/9D3) 40V, Negative-QTOF	splash10-004i-9010000000-6dbae6282364c2fd33cc	2021-09-24	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(9M5/9D3)		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-NMe(9M5/9D3) (HMDB0113834)

MOL for HMDB0113834 (PE-NMe(9M5/9D3))

3D MOL for HMDB0113834 (PE-NMe(9M5/9D3))

3D SDF for HMDB0113834 (PE-NMe(9M5/9D3))

3D-SDF for HMDB0113834 (PE-NMe(9M5/9D3))

PDB for HMDB0113834 (PE-NMe(9M5/9D3))

3D PDB for HMDB0113834 (PE-NMe(9M5/9D3))

SMILES for HMDB0113834 (PE-NMe(9M5/9D3))

INCHI for HMDB0113834 (PE-NMe(9M5/9D3))

Structure for HMDB0113834 (PE-NMe(9M5/9D3))

3D Structure for HMDB0113834 (PE-NMe(9M5/9D3))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra