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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 00:13:27 UTC

Update Date

2022-11-30 19:25:17 UTC

HMDB ID

HMDB0113830

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE-NMe(9M5/11M3)

Description

PE-NMe(9M5/11M3) 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(9M5/11M3), 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-propylfuran-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


  Mrv1652309091702132D          

 57 58  0  0  1  0            999 V2000
   -3.6589   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2221   -0.5381    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
   11.1912   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4016   -0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -1.0745    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
   -1.5330   -1.1607    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
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  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 18  1  0  0  0  0
 24  7  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
 31 30  1  0  0  0  0
 36  3  1  0  0  0  0
 36 32  1  0  0  0  0
 37  4  1  0  0  0  0
 37 33  1  0  0  0  0
 38 24  1  0  0  0  0
 38 32  2  0  0  0  0
 39 25  1  0  0  0  0
 39 33  2  0  0  0  0
 40 34  1  0  0  0  0
 40 35  1  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
 42 37  2  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45  5  1  0  0  0  0
 45 30  1  0  0  0  0
 46 43  2  0  0  0  0
 47 44  2  0  0  0  0
 50 34  1  0  0  0  0
 50 43  1  0  0  0  0
 51 31  1  0  0  0  0
 52 35  1  0  0  0  0
 53 38  1  0  0  0  0
 53 41  1  0  0  0  0
 54 39  1  0  0  0  0
 54 42  1  0  0  0  0
 40 55  1  6  0  0  0
 55 44  1  0  0  0  0
 56 48  1  0  0  0  0
 56 49  2  0  0  0  0
 56 51  1  0  0  0  0
 56 52  1  0  0  0  0
 40 57  1  6  0  0  0
M  END

HMDB0113830
     RDKit          3D
PE-NMe(9M5/11M3)
132133  0  0  0  0  0  0  0  0999 V2000
   14.9113    1.8734    2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6841    1.0861    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4275    0.2255    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2614   -0.5311   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0293   -1.3969   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8527   -0.4900    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349   -0.2145    1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2855    0.6420    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309    1.2245    2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1765    0.8783   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030    1.7298   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    1.2900   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    0.7134   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216   -0.6544    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -1.6170   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316   -3.0267   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -3.5728    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -3.4042   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -4.0370    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -4.9351    1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -3.6222    0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575   -4.1827    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -3.3638    0.3296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2841   -2.8569   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -1.9202   -1.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -1.0371   -2.8637 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2484   -1.8511   -3.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -0.4092   -3.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    0.2765   -2.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3546   -2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    1.4739   -1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    1.3272   -0.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585    1.4926    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -2.0664    0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995   -1.6089    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -2.3931    1.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -0.2455    2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    0.2361    2.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    0.2071    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312    0.7811    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078    0.5201    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9971    1.0560    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7829    0.6080    1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2276    1.0846    1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3070    2.5435    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6994    3.1366    1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4938    2.4986    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6484    2.8244   -0.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4190    2.0048   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8368    2.0323   -3.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7575    1.1780   -3.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7919   -0.2202   -3.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8126    1.0361   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2308    1.3419    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3832    0.6271    1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1351    0.1767   -0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9748    2.3851    2.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2946    1.2381    3.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6987    2.6505    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5422    0.4620    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.7746    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5737   -0.4541    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5660    0.9312    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1786   -1.1905   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2300    0.2081   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9058   -1.9840   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1197   -2.0826    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070   -0.6144    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759    1.8050    3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9303    0.4221    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7348    1.9280    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7567    2.1727   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0452    2.6821   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    0.5971   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    2.2296   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751    1.4414    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    0.6707   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366   -0.7128    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -0.9282    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -1.5243   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -1.3055   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379   -3.6395   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4230   -3.1971    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -3.0805    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   -4.6567    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -3.8455   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -2.3135   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -5.1924    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -4.3003    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -3.8096    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -2.4234   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -3.7661   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -0.8601   -4.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -0.6110   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942    0.6422   -3.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.7046   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.4054   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    1.9354    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    2.3870   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.6771    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815    0.5594    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    0.5359    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -0.2427    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -0.3773    3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309091702132D          

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 40 57  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0113830

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H76NO10P/c1-6-8-19-25-39-33-37(4)42(54-39)27-21-16-13-14-17-22-28-43(46)50-34-40(35-52-56(48,49)51-31-30-45-5)55-44(47)29-23-18-12-10-9-11-15-20-26-41-36(3)32-38(53-41)24-7-2/h32-33,40,45H,6-31,34-35H2,1-5H3,(H,48,49)/t40-/m1/s1

> <INCHI_KEY>
KDOYSVJQJXHRRU-RRHRGVEJSA-N

> <FORMULA>
C44H76NO10P

> <MOLECULAR_WEIGHT>
810.063

> <EXACT_MASS>
809.520684649

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
98.11830321504124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.37

> <JCHEM_LOGP>
10.554482043583967

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8562038678038975

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536700048

> <JCHEM_POLAR_SURFACE_AREA>
146.67

> <JCHEM_REFRACTIVITY>
222.88210000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0113830
     RDKit          3D
PE-NMe(9M5/11M3)
132133  0  0  0  0  0  0  0  0999 V2000
   14.9113    1.8734    2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4275    0.2255    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2614   -0.5311   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0293   -1.3969   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2855    0.6420    1.2608 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      -6.830  -3.091   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.481  -1.004   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      20.890  -9.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.298  -3.252   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.950  -0.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.393  -2.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.686  -0.564   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      30.020   0.206   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       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.353  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.013   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      24.685   0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.862  -2.167   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.687   0.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.680  -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      23.351  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.323   0.563   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.021  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.346   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      22.018   0.206   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.890  -7.081   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.660  -5.747   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.022   2.058   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.683   0.206   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.017  -2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.515   1.738   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.792   0.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.017  -0.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.354   0.206   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.012  -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  C   UNK     0      20.684  -0.564   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      21.660  -8.415   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      14.016   1.746   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      20.684  -2.104   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      17.810  -4.414   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      19.350  -5.954   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.349  -0.564   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      20.890  -4.414   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      19.350  -2.874   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      36.761  -0.420   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  O   UNK     0      19.350   0.206   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0      19.350  -4.414   0.000  0.00  0.00           P+0
HETATM   57  H   UNK     0      16.683  -1.334   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5   45                                                            
CONECT    6    1    8                                                       
CONECT    7    2   24                                                       
CONECT    8    6   19                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    9   15                                                       
CONECT   12   10   18                                                       
CONECT   13   14   16                                                       
CONECT   14   13   17                                                       
CONECT   15   11   20                                                       
CONECT   16   13   21                                                       
CONECT   17   14   22                                                       
CONECT   18   12   23                                                       
CONECT   19    8   25                                                       
CONECT   20   15   26                                                       
CONECT   21   16   27                                                       
CONECT   22   17   28                                                       
CONECT   23   18   29                                                       
CONECT   24    7   38                                                       
CONECT   25   19   39                                                       
CONECT   26   20   41                                                       
CONECT   27   21   42                                                       
CONECT   28   22   43                                                       
CONECT   29   23   44                                                       
CONECT   30   31   45                                                       
CONECT   31   30   51                                                       
CONECT   32   36   38                                                       
CONECT   33   37   39                                                       
CONECT   34   40   50                                                       
CONECT   35   40   52                                                       
CONECT   36    3   32   41                                                  
CONECT   37    4   33   42                                                  
CONECT   38   24   32   53                                                  
CONECT   39   25   33   54                                                  
CONECT   40   34   35   55   57                                             
CONECT   41   26   36   53                                                  
CONECT   42   27   37   54                                                  
CONECT   43   28   46   50                                                  
CONECT   44   29   47   55                                                  
CONECT   45    5   30                                                       
CONECT   46   43                                                            
CONECT   47   44                                                            
CONECT   48   56                                                            
CONECT   49   56                                                            
CONECT   50   34   43                                                       
CONECT   51   31   56                                                       
CONECT   52   35   56                                                       
CONECT   53   38   41                                                       
CONECT   54   39   42                                                       
CONECT   55   40   44                                                       
CONECT   56   48   49   51   52                                             
CONECT   57   40                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

COMPND    HMDB0113830
HETATM    1  C1  UNL     1      14.911   1.873   2.333  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.684   1.086   1.066  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.427   0.226   1.185  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.261  -0.531  -0.107  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.029  -1.397  -0.084  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.853  -0.490   0.170  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.335  -0.214   1.430  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.285   0.642   1.261  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.431   1.225   2.360  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.176   0.878  -0.107  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.203   1.730  -0.767  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.880   1.290  -1.179  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.874   0.713  -0.283  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.122  -0.654   0.288  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.245  -1.617  -0.881  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.432  -3.027  -0.482  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.303  -3.573   0.344  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.009  -3.404  -0.393  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.902  -4.037   0.356  1.00  0.00           C  
HETATM   20  O1  UNL     1       3.117  -4.935   1.174  1.00  0.00           O  
HETATM   21  O2  UNL     1       1.618  -3.622   0.136  1.00  0.00           O  
HETATM   22  C20 UNL     1       0.457  -4.183   0.742  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.728  -3.364   0.330  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.284  -2.857  -1.113  1.00  0.00           C  
HETATM   25  O3  UNL     1      -1.211  -1.920  -1.516  1.00  0.00           O  
HETATM   26  P1  UNL     1      -0.621  -1.037  -2.864  1.00  0.00           P  
HETATM   27  O4  UNL     1       0.248  -1.851  -3.751  1.00  0.00           O  
HETATM   28  O5  UNL     1      -1.942  -0.409  -3.681  1.00  0.00           O  
HETATM   29  O6  UNL     1       0.217   0.277  -2.141  1.00  0.00           O  
HETATM   30  C23 UNL     1       1.525   0.355  -2.491  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.225   1.474  -1.749  1.00  0.00           C  
HETATM   32  N1  UNL     1       2.221   1.327  -0.329  1.00  0.00           N  
HETATM   33  C25 UNL     1       0.959   1.493   0.306  1.00  0.00           C  
HETATM   34  O7  UNL     1      -0.751  -2.066   0.967  1.00  0.00           O  
HETATM   35  C26 UNL     1      -1.999  -1.609   1.482  1.00  0.00           C  
HETATM   36  O8  UNL     1      -2.940  -2.393   1.373  1.00  0.00           O  
HETATM   37  C27 UNL     1      -2.028  -0.245   2.079  1.00  0.00           C  
HETATM   38  C28 UNL     1      -3.393   0.236   2.470  1.00  0.00           C  
HETATM   39  C29 UNL     1      -4.358   0.207   1.343  1.00  0.00           C  
HETATM   40  C30 UNL     1      -5.731   0.781   1.649  1.00  0.00           C  
HETATM   41  C31 UNL     1      -6.608   0.520   0.457  1.00  0.00           C  
HETATM   42  C32 UNL     1      -7.997   1.056   0.529  1.00  0.00           C  
HETATM   43  C33 UNL     1      -8.783   0.608   1.722  1.00  0.00           C  
HETATM   44  C34 UNL     1     -10.228   1.085   1.664  1.00  0.00           C  
HETATM   45  C35 UNL     1     -10.307   2.543   1.511  1.00  0.00           C  
HETATM   46  C36 UNL     1     -11.699   3.137   1.433  1.00  0.00           C  
HETATM   47  C37 UNL     1     -12.494   2.499   0.347  1.00  0.00           C  
HETATM   48  O9  UNL     1     -12.648   2.824  -0.890  1.00  0.00           O  
HETATM   49  C38 UNL     1     -13.419   2.005  -1.552  1.00  0.00           C  
HETATM   50  C39 UNL     1     -13.837   2.032  -3.010  1.00  0.00           C  
HETATM   51  C40 UNL     1     -12.758   1.178  -3.718  1.00  0.00           C  
HETATM   52  C41 UNL     1     -12.792  -0.220  -3.110  1.00  0.00           C  
HETATM   53  C42 UNL     1     -13.813   1.036  -0.641  1.00  0.00           C  
HETATM   54  C43 UNL     1     -13.231   1.342   0.566  1.00  0.00           C  
HETATM   55  C44 UNL     1     -13.383   0.627   1.848  1.00  0.00           C  
HETATM   56  O10 UNL     1      10.135   0.177  -0.685  1.00  0.00           O  
HETATM   57  H1  UNL     1      13.975   2.385   2.648  1.00  0.00           H  
HETATM   58  H2  UNL     1      15.295   1.238   3.154  1.00  0.00           H  
HETATM   59  H3  UNL     1      15.699   2.651   2.106  1.00  0.00           H  
HETATM   60  H4  UNL     1      15.542   0.462   0.821  1.00  0.00           H  
HETATM   61  H5  UNL     1      14.529   1.775   0.204  1.00  0.00           H  
HETATM   62  H6  UNL     1      13.574  -0.454   2.026  1.00  0.00           H  
HETATM   63  H7  UNL     1      12.566   0.931   1.302  1.00  0.00           H  
HETATM   64  H8  UNL     1      14.179  -1.190  -0.203  1.00  0.00           H  
HETATM   65  H9  UNL     1      13.230   0.208  -0.935  1.00  0.00           H  
HETATM   66  H10 UNL     1      11.906  -1.984  -1.010  1.00  0.00           H  
HETATM   67  H11 UNL     1      12.120  -2.083   0.787  1.00  0.00           H  
HETATM   68  H12 UNL     1      10.707  -0.614   2.363  1.00  0.00           H  
HETATM   69  H13 UNL     1       9.076   1.805   3.040  1.00  0.00           H  
HETATM   70  H14 UNL     1       7.930   0.422   2.935  1.00  0.00           H  
HETATM   71  H15 UNL     1       7.735   1.928   1.871  1.00  0.00           H  
HETATM   72  H16 UNL     1       8.757   2.173  -1.676  1.00  0.00           H  
HETATM   73  H17 UNL     1       8.045   2.682  -0.142  1.00  0.00           H  
HETATM   74  H18 UNL     1       6.966   0.597  -2.117  1.00  0.00           H  
HETATM   75  H19 UNL     1       6.366   2.230  -1.646  1.00  0.00           H  
HETATM   76  H20 UNL     1       5.675   1.441   0.567  1.00  0.00           H  
HETATM   77  H21 UNL     1       4.887   0.671  -0.847  1.00  0.00           H  
HETATM   78  H22 UNL     1       6.937  -0.713   0.979  1.00  0.00           H  
HETATM   79  H23 UNL     1       5.178  -0.928   0.838  1.00  0.00           H  
HETATM   80  H24 UNL     1       5.372  -1.524  -1.568  1.00  0.00           H  
HETATM   81  H25 UNL     1       7.142  -1.305  -1.503  1.00  0.00           H  
HETATM   82  H26 UNL     1       6.538  -3.639  -1.426  1.00  0.00           H  
HETATM   83  H27 UNL     1       7.423  -3.197   0.048  1.00  0.00           H  
HETATM   84  H28 UNL     1       5.252  -3.081   1.343  1.00  0.00           H  
HETATM   85  H29 UNL     1       5.489  -4.657   0.536  1.00  0.00           H  
HETATM   86  H30 UNL     1       4.090  -3.846  -1.432  1.00  0.00           H  
HETATM   87  H31 UNL     1       3.818  -2.313  -0.562  1.00  0.00           H  
HETATM   88  H32 UNL     1       0.308  -5.192   0.268  1.00  0.00           H  
HETATM   89  H33 UNL     1       0.616  -4.300   1.809  1.00  0.00           H  
HETATM   90  H34 UNL     1      -1.677  -3.810   0.295  1.00  0.00           H  
HETATM   91  H35 UNL     1       0.701  -2.423  -1.064  1.00  0.00           H  
HETATM   92  H36 UNL     1      -0.278  -3.766  -1.722  1.00  0.00           H  
HETATM   93  H37 UNL     1      -2.159  -0.860  -4.518  1.00  0.00           H  
HETATM   94  H38 UNL     1       2.079  -0.611  -2.385  1.00  0.00           H  
HETATM   95  H39 UNL     1       1.594   0.642  -3.577  1.00  0.00           H  
HETATM   96  H40 UNL     1       3.217   1.705  -2.167  1.00  0.00           H  
HETATM   97  H41 UNL     1       1.611   2.405  -1.961  1.00  0.00           H  
HETATM   98  H42 UNL     1       2.923   1.935   0.111  1.00  0.00           H  
HETATM   99  H43 UNL     1       0.389   2.387  -0.047  1.00  0.00           H  
HETATM  100  H44 UNL     1       1.078   1.677   1.416  1.00  0.00           H  
HETATM  101  H45 UNL     1       0.381   0.559   0.212  1.00  0.00           H  
HETATM  102  H46 UNL     1      -1.612   0.536   1.407  1.00  0.00           H  
HETATM  103  H47 UNL     1      -1.331  -0.243   2.961  1.00  0.00           H  
HETATM  104  H48 UNL     1      -3.724  -0.377   3.331  1.00  0.00           H  
HETATM  105  H49 UNL     1      -3.346   1.281   2.891  1.00  0.00           H  
HETATM  106  H50 UNL     1      -4.475  -0.848   0.969  1.00  0.00           H  
HETATM  107  H51 UNL     1      -3.961   0.822   0.488  1.00  0.00           H  
HETATM  108  H52 UNL     1      -6.177   0.403   2.558  1.00  0.00           H  
HETATM  109  H53 UNL     1      -5.560   1.886   1.751  1.00  0.00           H  
HETATM  110  H54 UNL     1      -6.129   0.874  -0.496  1.00  0.00           H  
HETATM  111  H55 UNL     1      -6.716  -0.597   0.341  1.00  0.00           H  
HETATM  112  H56 UNL     1      -8.535   0.673  -0.382  1.00  0.00           H  
HETATM  113  H57 UNL     1      -8.015   2.167   0.391  1.00  0.00           H  
HETATM  114  H58 UNL     1      -8.779  -0.495   1.806  1.00  0.00           H  
HETATM  115  H59 UNL     1      -8.380   0.988   2.682  1.00  0.00           H  
HETATM  116  H60 UNL     1     -10.668   0.734   2.640  1.00  0.00           H  
HETATM  117  H61 UNL     1     -10.731   0.494   0.872  1.00  0.00           H  
HETATM  118  H62 UNL     1      -9.847   3.026   2.418  1.00  0.00           H  
HETATM  119  H63 UNL     1      -9.747   2.968   0.658  1.00  0.00           H  
HETATM  120  H64 UNL     1     -12.165   3.046   2.425  1.00  0.00           H  
HETATM  121  H65 UNL     1     -11.561   4.226   1.209  1.00  0.00           H  
HETATM  122  H66 UNL     1     -13.707   3.034  -3.443  1.00  0.00           H  
HETATM  123  H67 UNL     1     -14.825   1.590  -3.127  1.00  0.00           H  
HETATM  124  H68 UNL     1     -11.760   1.610  -3.460  1.00  0.00           H  
HETATM  125  H69 UNL     1     -12.916   1.152  -4.813  1.00  0.00           H  
HETATM  126  H70 UNL     1     -12.266  -0.907  -3.814  1.00  0.00           H  
HETATM  127  H71 UNL     1     -13.870  -0.488  -3.047  1.00  0.00           H  
HETATM  128  H72 UNL     1     -12.361  -0.244  -2.109  1.00  0.00           H  
HETATM  129  H73 UNL     1     -14.460   0.171  -0.830  1.00  0.00           H  
HETATM  130  H74 UNL     1     -14.434   0.319   2.017  1.00  0.00           H  
HETATM  131  H75 UNL     1     -13.032   1.262   2.692  1.00  0.00           H  
HETATM  132  H76 UNL     1     -12.791  -0.303   1.816  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5   64   65
CONECT    5    6   66   67
CONECT    6    7    7   56
CONECT    7    8   68
CONECT    8    9   10   10
CONECT    9   69   70   71
CONECT   10   11   56
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   82   83
CONECT   17   18   84   85
CONECT   18   19   86   87
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   88   89
CONECT   23   24   34   90
CONECT   24   25   91   92
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   93
CONECT   29   30
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   98
CONECT   33   99  100  101
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  102  103
CONECT   38   39  104  105
CONECT   39   40  106  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46   47  120  121
CONECT   47   48   54   54
CONECT   48   49
CONECT   49   50   53   53
CONECT   50   51  122  123
CONECT   51   52  124  125
CONECT   52  126  127  128
CONECT   53   54  129
CONECT   54   55
CONECT   55  130  131  132
END

HMDB0113830
     RDKit          3D
PE-NMe(9M5/11M3)
132133  0  0  0  0  0  0  0  0999 V2000
   14.9113    1.8734    2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6841    1.0861    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4275    0.2255    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2614   -0.5311   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0293   -1.3969   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8527   -0.4900    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349   -0.2145    1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2855    0.6420    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309    1.2245    2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1765    0.8783   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030    1.7298   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    1.2900   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    0.7134   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216   -0.6544    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -1.6170   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316   -3.0267   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -3.5728    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -3.4042   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -4.0370    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -4.9351    1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -3.6222    0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575   -4.1827    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -3.3638    0.3296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2841   -2.8569   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -1.9202   -1.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -1.0371   -2.8637 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2484   -1.8511   -3.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -0.4092   -3.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    0.2765   -2.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3546   -2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    1.4739   -1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    1.3272   -0.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585    1.4926    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -2.0664    0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995   -1.6089    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -2.3931    1.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -0.2455    2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    0.2361    2.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    0.2071    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312    0.7811    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078    0.5201    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9971    1.0560    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7829    0.6080    1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2276    1.0846    1.6640 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
[(2R)-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinate	Generator
PE-NMe(MonoMe(9,5)/MonoMe(11,3))	SMPDB
MMPE(9M5/11M3)	SMPDB
MMPE(MonoMe(9,5)/MonoMe(11,3))	SMPDB
monomethylphosphatidylethanolamine	SMPDB
N-monomethylphosphatidylethanolamine	SMPDB
phosphatidyl-N-methylethanolamine	SMPDB
PE-NMe(9M5/11M3)	SMPDB

Chemical Formula

C₄₄H₇₆NO₁₀P

Average Molecular Weight

810.063

Monoisotopic Molecular Weight

809.520684649

IUPAC Name

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

Traditional Name

(2R)-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]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)CCCCCCCCCCC1=C(C)C=C(CCC)O1

InChI Identifier

InChI=1S/C44H76NO10P/c1-6-8-19-25-39-33-37(4)42(54-39)27-21-16-13-14-17-22-28-43(46)50-34-40(35-52-56(48,49)51-31-30-45-5)55-44(47)29-23-18-12-10-9-11-15-20-26-41-36(3)32-38(53-41)24-7-2/h32-33,40,45H,6-31,34-35H2,1-5H3,(H,48,49)/t40-/m1/s1

InChI Key

KDOYSVJQJXHRRU-RRHRGVEJSA-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(9M5/11M3) (PathBank: SMP0030318)

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	7.37	ALOGPS
logP	10.55	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	38	ChemAxon
Refractivity	222.88 m³·mol⁻¹	ChemAxon
Polarizability	98.12 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]+	288.335	31661259
DarkChem	[M-H]-	273.588	31661259
DeepCCS	[M+H]+	290.819	30932474
DeepCCS	[M-H]-	288.618	30932474
DeepCCS	[M-2H]-	321.857	30932474
DeepCCS	[M+Na]+	296.56	30932474
AllCCS	[M+H]+	272.2	32859911
AllCCS	[M+H-H2O]+	272.1	32859911
AllCCS	[M+NH4]+	272.2	32859911
AllCCS	[M+Na]+	272.3	32859911
AllCCS	[M-H]-	260.8	32859911
AllCCS	[M+Na-2H]-	267.8	32859911
AllCCS	[M+HCOO]-	275.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(9M5/11M3)	[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCC)O1	5206.8	Standard polar	33892256
PE-NMe(9M5/11M3)	[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCC)O1	4987.6	Standard non polar	33892256
PE-NMe(9M5/11M3)	[H][C@@](COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCC)O1	5365.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(9M5/11M3),1TMS,isomer #1	CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC2=C(C)C=C(CCC)O2)O1	5523.4	Semi standard non polar	33892256
PE-NMe(9M5/11M3),1TMS,isomer #1	CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC2=C(C)C=C(CCC)O2)O1	5033.5	Standard non polar	33892256
PE-NMe(9M5/11M3),1TMS,isomer #1	CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC2=C(C)C=C(CCC)O2)O1	6579.0	Standard polar	33892256
PE-NMe(9M5/11M3),1TMS,isomer #2	CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCC2=C(C)C=C(CCC)O2)O1	5814.9	Semi standard non polar	33892256
PE-NMe(9M5/11M3),1TMS,isomer #2	CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCC2=C(C)C=C(CCC)O2)O1	4919.2	Standard non polar	33892256
PE-NMe(9M5/11M3),1TMS,isomer #2	CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCC2=C(C)C=C(CCC)O2)O1	7340.7	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(9M5/11M3) 10V, Positive-QTOF	splash10-08fu-4310005390-2cb380793887b286e10f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9M5/11M3) 20V, Positive-QTOF	splash10-0a4i-9311014610-2d99c7557145e71de3a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9M5/11M3) 40V, Positive-QTOF	splash10-0a4i-9211000000-ffc07693914a71a862aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9M5/11M3) 10V, Negative-QTOF	splash10-0zi0-6600020590-606db4d4865ec3d9149f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9M5/11M3) 20V, Negative-QTOF	splash10-057s-9846220010-85c5c63207367887438b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9M5/11M3) 40V, Negative-QTOF	splash10-004i-9111000000-f52f321fbc02147206fb	2021-09-22	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(9M5/11M3)		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(9M5/11M3) (HMDB0113830)

MOL for HMDB0113830 (PE-NMe(9M5/11M3))

3D MOL for HMDB0113830 (PE-NMe(9M5/11M3))

3D SDF for HMDB0113830 (PE-NMe(9M5/11M3))

3D-SDF for HMDB0113830 (PE-NMe(9M5/11M3))

PDB for HMDB0113830 (PE-NMe(9M5/11M3))

3D PDB for HMDB0113830 (PE-NMe(9M5/11M3))

SMILES for HMDB0113830 (PE-NMe(9M5/11M3))

INCHI for HMDB0113830 (PE-NMe(9M5/11M3))

Structure for HMDB0113830 (PE-NMe(9M5/11M3))

3D Structure for HMDB0113830 (PE-NMe(9M5/11M3))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra