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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 00:11:22 UTC

Update Date

2022-11-30 19:25:16 UTC

HMDB ID

HMDB0113816

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE-NMe(9D3/9D3)

Description

PE-NMe(9D3/9D3) 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(9D3/9D3), in particular, consists of one chain of 9-(3,4-dimethyl-5-propylfuran-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


  Mrv1652309091702112D          

 55 56  0  0  1  0            999 V2000
   20.9425    0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7397    1.8562    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
   16.9841    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
    7.3978    5.0309    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
   -1.3836    0.2604    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
   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
   19.6371    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
   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
    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
   18.4041    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
   17.5972    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
    8.9373    0.1105    0.0000 C   0  0  2  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
   -0.2276   -0.5795    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
    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
    8.2228   -0.3020    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
    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
  8  1  1  0  0  0  0
  9  2  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 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  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
 29 28  1  0  0  0  0
 32  3  1  0  0  0  0
 33  4  1  0  0  0  0
 34  5  1  0  0  0  0
 34 32  1  0  0  0  0
 35  6  1  0  0  0  0
 35 33  1  0  0  0  0
 36 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 22  1  0  0  0  0
 37 32  2  0  0  0  0
 38 23  1  0  0  0  0
 38 33  2  0  0  0  0
 39 24  1  0  0  0  0
 39 34  2  0  0  0  0
 40 25  1  0  0  0  0
 40 35  2  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43  7  1  0  0  0  0
 43 28  1  0  0  0  0
 44 41  2  0  0  0  0
 45 42  2  0  0  0  0
 48 30  1  0  0  0  0
 48 41  1  0  0  0  0
 49 29  1  0  0  0  0
 50 31  1  0  0  0  0
 36 51  1  6  0  0  0
 51 42  1  0  0  0  0
 52 37  1  0  0  0  0
 52 39  1  0  0  0  0
 53 38  1  0  0  0  0
 53 40  1  0  0  0  0
 54 46  1  0  0  0  0
 54 47  2  0  0  0  0
 54 49  1  0  0  0  0
 54 50  1  0  0  0  0
 36 55  1  6  0  0  0
M  END

HMDB0113816
     RDKit          3D
PE-NMe(9D3/9D3)
126127  0  0  0  0  0  0  0  0999 V2000
   11.4581   -4.3613   -3.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4367   -3.9501   -2.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7224   -3.4014   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9114   -2.2036   -1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6205   -2.0796   -1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791   -0.8479   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662   -0.3695   -2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780    0.4322   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491   -0.3698    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    0.5502    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292   -0.1667    2.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846   -1.3534    2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -1.2113    2.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.2872    3.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -0.2956    3.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -1.1917    4.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    0.6305    2.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.4840    2.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.5107    2.1001 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4943    2.8632    2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    3.8675    1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    5.3687    2.0470 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8925    5.4798    1.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    5.5202    3.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    6.5774    1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    6.2059    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    7.2981   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    8.5023   -0.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    9.0072    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    1.2621    2.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    0.8625    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.6720    0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397    0.6394    1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749   -0.8786    1.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.6732    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952   -1.4551   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8336   -1.7339   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7412   -0.9683    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1869   -1.4347    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7116   -1.2226   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1402   -1.7005   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2233   -0.9822   -1.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3123   -1.7331   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6924   -1.2105   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1547   -1.0905   -2.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1572   -2.3690   -3.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8763   -3.0427   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6833   -4.2817   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4831   -3.0240   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6286   -4.2536   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4432   -0.1290   -1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5665    1.3150   -2.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5189   -0.9714   -1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9691   -0.6609   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0346   -4.4648   -4.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0017   -5.3423   -3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466   -3.6148   -3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0418   -4.8129   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1401   -3.1724   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4412   -3.1346   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0252   -4.1501   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790   -1.1869   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782    0.3818   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1894    1.2917   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    0.9159   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296   -0.6010    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229   -1.2615    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428    1.3476    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    1.0846    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023   -0.5368    2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.5571    3.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418   -1.8103    3.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7354   -2.1340    2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -2.2004    2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -0.8182    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -0.5308    4.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    0.7840    3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    0.4611    3.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -0.5193    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    1.3086    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    2.8838    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    3.1360    3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    5.1162    3.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    6.1094   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    5.2321    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979    7.4196    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    7.0144   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106    9.1705   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    8.7069    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   10.1344    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    8.7755    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    1.0805    2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    0.9932    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -1.1578    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929   -1.1692    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779   -1.5612    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883   -2.7823    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -0.4002   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363   -2.1215   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531   -2.8495   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057   -1.7262   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6781    0.1356    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4808   -1.0777    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2419   -2.5194    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8319   -0.9064    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1216   -1.8333   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309091702112D          

 55 56  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0113816

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H72NO10P/c1-8-22-37-32(3)34(5)39(52-37)24-18-14-10-12-16-20-26-41(44)48-30-36(31-50-54(46,47)49-29-28-43-7)51-42(45)27-21-17-13-11-15-19-25-40-35(6)33(4)38(53-40)23-9-2/h36,43H,8-31H2,1-7H3,(H,46,47)/t36-/m1/s1

> <INCHI_KEY>
BXICEQQCPXGICO-PSXMRANNSA-N

> <FORMULA>
C42H72NO10P

> <MOLECULAR_WEIGHT>
782.009

> <EXACT_MASS>
781.48938452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
92.52088108889764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
9.803050161810944

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.856209990277582

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536700087

> <JCHEM_POLAR_SURFACE_AREA>
146.67000000000002

> <JCHEM_REFRACTIVITY>
214.56050000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0113816
     RDKit          3D
PE-NMe(9D3/9D3)
126127  0  0  0  0  0  0  0  0999 V2000
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   12.9691   -0.6609   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6466   -3.6148   -3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0418   -4.8129   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1401   -3.1724   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6929   -1.1692    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779   -1.5612    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883   -2.7823    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2057   -1.7262   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4808   -1.0777    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2419   -2.5194    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8319   -0.9064    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6488   -0.1809   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.7953   -0.2428   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5145   -0.3164   -3.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1921   -0.6621   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1028   -2.6948   -3.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7419   -3.1612   -3.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6299   -2.1920   -4.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6715   -4.0804   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9748   -4.8694   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5636   -4.0469   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8901   -4.8376   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5238    1.5385   -2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6249   -2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4444    1.8886   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1100    0.3153   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4784   -0.7372   -2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3950   -1.4264   -0.8837 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      39.093   1.648   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      34.981   3.465   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      31.704   2.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.996  -3.126   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.809   9.391   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.561   1.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.583   0.486   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      30.020   0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.351  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.656   0.563   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      31.353  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.018   0.206   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.809   6.724   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.039   5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.017  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.683   1.746   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.354   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      32.848   1.738   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.683   0.206   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      -0.425  -1.082   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       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.684  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.016   0.206   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      13.039   8.057   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      20.684  -2.104   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.016   1.746   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.889   4.056   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.349   5.596   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      19.350   0.206   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.809   4.056   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.349   2.516   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      15.349  -0.564   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       0.606   0.063   0.000  0.00  0.00           O+0
HETATM   54  P   UNK     0      15.349   4.056   0.000  0.00  0.00           P+0
HETATM   55  H   UNK     0      18.017   0.976   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   43                                                            
CONECT    8    1   22                                                       
CONECT    9    2   23                                                       
CONECT   10   12   14                                                       
CONECT   11   13   15                                                       
CONECT   12   10   16                                                       
CONECT   13   11   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   24                                                       
CONECT   19   15   25                                                       
CONECT   20   16   26                                                       
CONECT   21   17   27                                                       
CONECT   22    8   37                                                       
CONECT   23    9   38                                                       
CONECT   24   18   39                                                       
CONECT   25   19   40                                                       
CONECT   26   20   41                                                       
CONECT   27   21   42                                                       
CONECT   28   29   43                                                       
CONECT   29   28   49                                                       
CONECT   30   36   48                                                       
CONECT   31   36   50                                                       
CONECT   32    3   34   37                                                  
CONECT   33    4   35   38                                                  
CONECT   34    5   32   39                                                  
CONECT   35    6   33   40                                                  
CONECT   36   30   31   51   55                                             
CONECT   37   22   32   52                                                  
CONECT   38   23   33   53                                                  
CONECT   39   24   34   52                                                  
CONECT   40   25   35   53                                                  
CONECT   41   26   44   48                                                  
CONECT   42   27   45   51                                                  
CONECT   43    7   28                                                       
CONECT   44   41                                                            
CONECT   45   42                                                            
CONECT   46   54                                                            
CONECT   47   54                                                            
CONECT   48   30   41                                                       
CONECT   49   29   54                                                       
CONECT   50   31   54                                                       
CONECT   51   36   42                                                       
CONECT   52   37   39                                                       
CONECT   53   38   40                                                       
CONECT   54   46   47   49   50                                             
CONECT   55   36                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

COMPND    HMDB0113816
HETATM    1  C1  UNL     1      11.458  -4.361  -3.374  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.437  -3.950  -2.295  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.722  -3.401  -1.077  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.911  -2.204  -1.434  1.00  0.00           C  
HETATM    5  O1  UNL     1       9.620  -2.080  -1.583  1.00  0.00           O  
HETATM    6  C5  UNL     1       9.279  -0.848  -1.906  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.866  -0.370  -2.151  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.478   0.432  -0.930  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.549  -0.370   0.350  1.00  0.00           C  
HETATM   10  C9  UNL     1       7.144   0.550   1.480  1.00  0.00           C  
HETATM   11  C10 UNL     1       7.229  -0.167   2.800  1.00  0.00           C  
HETATM   12  C11 UNL     1       6.385  -1.353   2.975  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.908  -1.211   2.893  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.299  -0.287   3.871  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.821  -0.296   3.713  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.118  -1.192   4.296  1.00  0.00           O  
HETATM   17  O3  UNL     1       2.111   0.630   2.954  1.00  0.00           O  
HETATM   18  C15 UNL     1       0.720   0.484   2.928  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.014   1.511   2.100  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.494   2.863   2.423  1.00  0.00           C  
HETATM   21  O4  UNL     1      -0.082   3.867   1.617  1.00  0.00           O  
HETATM   22  P1  UNL     1       0.564   5.369   2.047  1.00  0.00           P  
HETATM   23  O5  UNL     1       1.893   5.480   1.296  1.00  0.00           O  
HETATM   24  O6  UNL     1       0.783   5.520   3.708  1.00  0.00           O  
HETATM   25  O7  UNL     1      -0.448   6.577   1.442  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.931   6.206   0.208  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.843   7.298  -0.349  1.00  0.00           C  
HETATM   28  N1  UNL     1      -1.036   8.502  -0.458  1.00  0.00           N  
HETATM   29  C20 UNL     1      -0.674   9.007   0.832  1.00  0.00           C  
HETATM   30  O8  UNL     1      -1.360   1.262   2.230  1.00  0.00           O  
HETATM   31  C21 UNL     1      -2.304   0.863   1.344  1.00  0.00           C  
HETATM   32  O9  UNL     1      -1.949   0.672   0.170  1.00  0.00           O  
HETATM   33  C22 UNL     1      -3.740   0.639   1.707  1.00  0.00           C  
HETATM   34  C23 UNL     1      -3.875  -0.879   1.918  1.00  0.00           C  
HETATM   35  C24 UNL     1      -3.602  -1.673   0.701  1.00  0.00           C  
HETATM   36  C25 UNL     1      -4.395  -1.455  -0.506  1.00  0.00           C  
HETATM   37  C26 UNL     1      -5.834  -1.734  -0.493  1.00  0.00           C  
HETATM   38  C27 UNL     1      -6.741  -0.968   0.403  1.00  0.00           C  
HETATM   39  C28 UNL     1      -8.187  -1.435   0.205  1.00  0.00           C  
HETATM   40  C29 UNL     1      -8.712  -1.223  -1.177  1.00  0.00           C  
HETATM   41  C30 UNL     1     -10.140  -1.701  -1.282  1.00  0.00           C  
HETATM   42  O10 UNL     1     -11.223  -0.982  -1.306  1.00  0.00           O  
HETATM   43  C31 UNL     1     -12.312  -1.733  -1.405  1.00  0.00           C  
HETATM   44  C32 UNL     1     -13.692  -1.210  -1.459  1.00  0.00           C  
HETATM   45  C33 UNL     1     -14.155  -1.090  -2.879  1.00  0.00           C  
HETATM   46  C34 UNL     1     -14.157  -2.369  -3.652  1.00  0.00           C  
HETATM   47  C35 UNL     1     -11.876  -3.043  -1.448  1.00  0.00           C  
HETATM   48  C36 UNL     1     -12.683  -4.282  -1.526  1.00  0.00           C  
HETATM   49  C37 UNL     1     -10.483  -3.024  -1.369  1.00  0.00           C  
HETATM   50  C38 UNL     1      -9.629  -4.254  -1.377  1.00  0.00           C  
HETATM   51  C39 UNL     1      10.443  -0.129  -1.966  1.00  0.00           C  
HETATM   52  C40 UNL     1      10.567   1.315  -2.294  1.00  0.00           C  
HETATM   53  C41 UNL     1      11.519  -0.971  -1.667  1.00  0.00           C  
HETATM   54  C42 UNL     1      12.969  -0.661  -1.598  1.00  0.00           C  
HETATM   55  H1  UNL     1      12.035  -4.465  -4.317  1.00  0.00           H  
HETATM   56  H2  UNL     1      11.002  -5.342  -3.149  1.00  0.00           H  
HETATM   57  H3  UNL     1      10.647  -3.615  -3.503  1.00  0.00           H  
HETATM   58  H4  UNL     1      13.042  -4.813  -1.965  1.00  0.00           H  
HETATM   59  H5  UNL     1      13.140  -3.172  -2.642  1.00  0.00           H  
HETATM   60  H6  UNL     1      12.441  -3.135  -0.303  1.00  0.00           H  
HETATM   61  H7  UNL     1      11.025  -4.150  -0.656  1.00  0.00           H  
HETATM   62  H8  UNL     1       7.179  -1.187  -2.376  1.00  0.00           H  
HETATM   63  H9  UNL     1       7.978   0.382  -2.985  1.00  0.00           H  
HETATM   64  H10 UNL     1       8.189   1.292  -0.773  1.00  0.00           H  
HETATM   65  H11 UNL     1       6.472   0.916  -1.074  1.00  0.00           H  
HETATM   66  H12 UNL     1       8.630  -0.601   0.511  1.00  0.00           H  
HETATM   67  H13 UNL     1       6.923  -1.261   0.274  1.00  0.00           H  
HETATM   68  H14 UNL     1       7.943   1.348   1.521  1.00  0.00           H  
HETATM   69  H15 UNL     1       6.210   1.085   1.306  1.00  0.00           H  
HETATM   70  H16 UNL     1       8.302  -0.537   2.839  1.00  0.00           H  
HETATM   71  H17 UNL     1       7.192   0.557   3.650  1.00  0.00           H  
HETATM   72  H18 UNL     1       6.642  -1.810   3.970  1.00  0.00           H  
HETATM   73  H19 UNL     1       6.735  -2.134   2.236  1.00  0.00           H  
HETATM   74  H20 UNL     1       4.407  -2.200   2.955  1.00  0.00           H  
HETATM   75  H21 UNL     1       4.678  -0.818   1.870  1.00  0.00           H  
HETATM   76  H22 UNL     1       4.490  -0.531   4.933  1.00  0.00           H  
HETATM   77  H23 UNL     1       4.608   0.784   3.676  1.00  0.00           H  
HETATM   78  H24 UNL     1       0.281   0.461   3.966  1.00  0.00           H  
HETATM   79  H25 UNL     1       0.479  -0.519   2.506  1.00  0.00           H  
HETATM   80  H26 UNL     1       0.266   1.309   1.023  1.00  0.00           H  
HETATM   81  H27 UNL     1       1.578   2.884   2.178  1.00  0.00           H  
HETATM   82  H28 UNL     1       0.431   3.136   3.496  1.00  0.00           H  
HETATM   83  H29 UNL     1       1.622   5.116   3.984  1.00  0.00           H  
HETATM   84  H30 UNL     1      -0.056   6.109  -0.476  1.00  0.00           H  
HETATM   85  H31 UNL     1      -1.460   5.232   0.218  1.00  0.00           H  
HETATM   86  H32 UNL     1      -2.698   7.420   0.339  1.00  0.00           H  
HETATM   87  H33 UNL     1      -2.204   7.014  -1.357  1.00  0.00           H  
HETATM   88  H34 UNL     1      -1.511   9.171  -1.083  1.00  0.00           H  
HETATM   89  H35 UNL     1      -1.374   8.707   1.650  1.00  0.00           H  
HETATM   90  H36 UNL     1      -0.700  10.134   0.791  1.00  0.00           H  
HETATM   91  H37 UNL     1       0.388   8.776   1.116  1.00  0.00           H  
HETATM   92  H38 UNL     1      -3.898   1.080   2.717  1.00  0.00           H  
HETATM   93  H39 UNL     1      -4.439   0.993   0.941  1.00  0.00           H  
HETATM   94  H40 UNL     1      -2.957  -1.158   2.616  1.00  0.00           H  
HETATM   95  H41 UNL     1      -4.693  -1.169   2.573  1.00  0.00           H  
HETATM   96  H42 UNL     1      -2.478  -1.561   0.496  1.00  0.00           H  
HETATM   97  H43 UNL     1      -3.688  -2.782   1.013  1.00  0.00           H  
HETATM   98  H44 UNL     1      -4.190  -0.400  -0.889  1.00  0.00           H  
HETATM   99  H45 UNL     1      -3.936  -2.121  -1.322  1.00  0.00           H  
HETATM  100  H46 UNL     1      -5.953  -2.849  -0.236  1.00  0.00           H  
HETATM  101  H47 UNL     1      -6.206  -1.726  -1.564  1.00  0.00           H  
HETATM  102  H48 UNL     1      -6.678   0.136   0.189  1.00  0.00           H  
HETATM  103  H49 UNL     1      -6.481  -1.078   1.462  1.00  0.00           H  
HETATM  104  H50 UNL     1      -8.242  -2.519   0.481  1.00  0.00           H  
HETATM  105  H51 UNL     1      -8.832  -0.906   0.946  1.00  0.00           H  
HETATM  106  H52 UNL     1      -8.122  -1.833  -1.899  1.00  0.00           H  
HETATM  107  H53 UNL     1      -8.649  -0.181  -1.503  1.00  0.00           H  
HETATM  108  H54 UNL     1     -14.380  -1.973  -0.975  1.00  0.00           H  
HETATM  109  H55 UNL     1     -13.795  -0.243  -0.916  1.00  0.00           H  
HETATM  110  H56 UNL     1     -13.515  -0.316  -3.397  1.00  0.00           H  
HETATM  111  H57 UNL     1     -15.192  -0.662  -2.936  1.00  0.00           H  
HETATM  112  H58 UNL     1     -13.103  -2.695  -3.829  1.00  0.00           H  
HETATM  113  H59 UNL     1     -14.742  -3.161  -3.187  1.00  0.00           H  
HETATM  114  H60 UNL     1     -14.630  -2.192  -4.667  1.00  0.00           H  
HETATM  115  H61 UNL     1     -13.672  -4.080  -1.033  1.00  0.00           H  
HETATM  116  H62 UNL     1     -12.781  -4.687  -2.548  1.00  0.00           H  
HETATM  117  H63 UNL     1     -12.182  -5.048  -0.874  1.00  0.00           H  
HETATM  118  H64 UNL     1      -9.975  -4.869  -0.500  1.00  0.00           H  
HETATM  119  H65 UNL     1      -8.564  -4.047  -1.344  1.00  0.00           H  
HETATM  120  H66 UNL     1      -9.890  -4.838  -2.279  1.00  0.00           H  
HETATM  121  H67 UNL     1      11.524   1.539  -2.807  1.00  0.00           H  
HETATM  122  H68 UNL     1       9.745   1.625  -2.964  1.00  0.00           H  
HETATM  123  H69 UNL     1      10.444   1.889  -1.358  1.00  0.00           H  
HETATM  124  H70 UNL     1      13.110   0.315  -1.089  1.00  0.00           H  
HETATM  125  H71 UNL     1      13.478  -0.737  -2.573  1.00  0.00           H  
HETATM  126  H72 UNL     1      13.395  -1.426  -0.884  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   53   53
CONECT    5    6
CONECT    6    7   51   51
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   78   79
CONECT   19   20   30   80
CONECT   20   21   81   82
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   83
CONECT   25   26
CONECT   26   27   84   85
CONECT   27   28   86   87
CONECT   28   29   88
CONECT   29   89   90   91
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   92   93
CONECT   34   35   94   95
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41  106  107
CONECT   41   42   49   49
CONECT   42   43
CONECT   43   44   47   47
CONECT   44   45  108  109
CONECT   45   46  110  111
CONECT   46  112  113  114
CONECT   47   48   49
CONECT   48  115  116  117
CONECT   49   50
CONECT   50  118  119  120
CONECT   51   52   53
CONECT   52  121  122  123
CONECT   53   54
CONECT   54  124  125  126
END

HMDB0113816
     RDKit          3D
PE-NMe(9D3/9D3)
126127  0  0  0  0  0  0  0  0999 V2000
   11.4581   -4.3613   -3.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4367   -3.9501   -2.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7224   -3.4014   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9114   -2.2036   -1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6205   -2.0796   -1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791   -0.8479   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662   -0.3695   -2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780    0.4322   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491   -0.3698    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    0.5502    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292   -0.1667    2.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846   -1.3534    2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -1.2113    2.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.2872    3.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -0.2956    3.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -1.1917    4.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    0.6305    2.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.4840    2.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.5107    2.1001 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4943    2.8632    2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    3.8675    1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    5.3687    2.0470 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8925    5.4798    1.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    5.5202    3.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    6.5774    1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    6.2059    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    7.2981   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    8.5023   -0.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    9.0072    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    1.2621    2.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    0.8625    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.6720    0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397    0.6394    1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749   -0.8786    1.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.6732    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952   -1.4551   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8336   -1.7339   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7412   -0.9683    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1869   -1.4347    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7116   -1.2226   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1402   -1.7005   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2233   -0.9822   -1.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3123   -1.7331   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6924   -1.2105   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1547   -1.0905   -2.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1572   -2.3690   -3.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8763   -3.0427   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6833   -4.2817   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4831   -3.0240   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6286   -4.2536   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4432   -0.1290   -1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5665    1.3150   -2.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5189   -0.9714   -1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9691   -0.6609   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0346   -4.4648   -4.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0017   -5.3423   -3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466   -3.6148   -3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0418   -4.8129   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1401   -3.1724   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4412   -3.1346   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0252   -4.1501   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790   -1.1869   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782    0.3818   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1894    1.2917   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    0.9159   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296   -0.6010    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229   -1.2615    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428    1.3476    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9748   -4.8694   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5636   -4.0469   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8901   -4.8376   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5238    1.5385   -2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6249   -2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4444    1.8886   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1100    0.3153   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4784   -0.7372   -2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3950   -1.4264   -0.8837 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)-2,3-Bis({[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy})propoxy][2-(methylamino)ethoxy]phosphinate	Generator
PE-NMe(DiMe(9,3)/DiMe(9,3))	SMPDB
MMPE(9D3/9D3)	SMPDB
MMPE(DiMe(9,3)/DiMe(9,3))	SMPDB
monomethylphosphatidylethanolamine	SMPDB
N-monomethylphosphatidylethanolamine	SMPDB
phosphatidyl-N-methylethanolamine	SMPDB
PE-NMe(9D3/9D3)	SMPDB

Chemical Formula

C₄₂H₇₂NO₁₀P

Average Molecular Weight

782.009

Monoisotopic Molecular Weight

781.48938452

IUPAC Name

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

Traditional Name

(2R)-2,3-bis({[9-(3,4-dimethyl-5-propylfuran-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)=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1

InChI Identifier

InChI=1S/C42H72NO10P/c1-8-22-37-32(3)34(5)39(52-37)24-18-14-10-12-16-20-26-41(44)48-30-36(31-50-54(46,47)49-29-28-43-7)51-42(45)27-21-17-13-11-15-19-25-40-35(6)33(4)38(53-40)23-9-2/h36,43H,8-31H2,1-7H3,(H,46,47)/t36-/m1/s1

InChI Key

BXICEQQCPXGICO-PSXMRANNSA-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(9D3/9D3) (PathBank: SMP0030271)

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	6.63	ALOGPS
logP	9.8	ChemAxon
logS	-5.4	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	34	ChemAxon
Refractivity	214.56 m³·mol⁻¹	ChemAxon
Polarizability	92.52 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]+	279.415	31661259
DarkChem	[M-H]-	275.999	31661259
DeepCCS	[M+H]+	280.062	30932474
DeepCCS	[M-H]-	277.914	30932474
DeepCCS	[M-2H]-	311.155	30932474
DeepCCS	[M+Na]+	285.803	30932474
AllCCS	[M+H]+	267.2	32859911
AllCCS	[M+H-H2O]+	267.0	32859911
AllCCS	[M+NH4]+	267.4	32859911
AllCCS	[M+Na]+	267.5	32859911
AllCCS	[M-H]-	251.0	32859911
AllCCS	[M+Na-2H]-	257.7	32859911
AllCCS	[M+HCOO]-	265.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(9D3/9D3)	[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1	5098.7	Standard polar	33892256
PE-NMe(9D3/9D3)	[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1	4750.9	Standard non polar	33892256
PE-NMe(9D3/9D3)	[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1	5187.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(9D3/9D3),1TMS,isomer #1	CCCC1=C(C)C(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	5398.2	Semi standard non polar	33892256
PE-NMe(9D3/9D3),1TMS,isomer #1	CCCC1=C(C)C(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	4656.7	Standard non polar	33892256
PE-NMe(9D3/9D3),1TMS,isomer #1	CCCC1=C(C)C(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	6247.1	Standard polar	33892256
PE-NMe(9D3/9D3),1TMS,isomer #2	CCCC1=C(C)C(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	5598.0	Semi standard non polar	33892256
PE-NMe(9D3/9D3),1TMS,isomer #2	CCCC1=C(C)C(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	4679.4	Standard non polar	33892256
PE-NMe(9D3/9D3),1TMS,isomer #2	CCCC1=C(C)C(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	6989.4	Standard polar	33892256
PE-NMe(9D3/9D3),1TBDMS,isomer #1	CCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	5609.8	Semi standard non polar	33892256
PE-NMe(9D3/9D3),1TBDMS,isomer #1	CCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	4692.5	Standard non polar	33892256
PE-NMe(9D3/9D3),1TBDMS,isomer #1	CCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	6252.1	Standard polar	33892256
PE-NMe(9D3/9D3),1TBDMS,isomer #2	CCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	5809.8	Semi standard non polar	33892256
PE-NMe(9D3/9D3),1TBDMS,isomer #2	CCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	4730.4	Standard non polar	33892256
PE-NMe(9D3/9D3),1TBDMS,isomer #2	CCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	6932.9	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(9D3/9D3) 10V, Positive-QTOF	splash10-053r-3200007900-b8e3e5adab1785f7801b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9D3/9D3) 20V, Positive-QTOF	splash10-0a4i-8610043900-0e2404ddf469a97cd8c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9D3/9D3) 40V, Positive-QTOF	splash10-0a4i-9210000000-5da2b33152b83ba47bb0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9D3/9D3) 10V, Negative-QTOF	splash10-0fai-4400100900-4d864b4e75158e4c4534	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9D3/9D3) 20V, Negative-QTOF	splash10-005c-9833500100-7eb8cb6f4f6dbcf232d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(9D3/9D3) 40V, Negative-QTOF	splash10-004i-9010000000-973d52e5beb2cab93809	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(9D3/9D3)		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(9D3/9D3) (HMDB0113816)

MOL for HMDB0113816 (PE-NMe(9D3/9D3))

3D MOL for HMDB0113816 (PE-NMe(9D3/9D3))

3D SDF for HMDB0113816 (PE-NMe(9D3/9D3))

3D-SDF for HMDB0113816 (PE-NMe(9D3/9D3))

PDB for HMDB0113816 (PE-NMe(9D3/9D3))

3D PDB for HMDB0113816 (PE-NMe(9D3/9D3))

SMILES for HMDB0113816 (PE-NMe(9D3/9D3))

INCHI for HMDB0113816 (PE-NMe(9D3/9D3))

Structure for HMDB0113816 (PE-NMe(9D3/9D3))

3D Structure for HMDB0113816 (PE-NMe(9D3/9D3))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra