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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 21:54:19 UTC

Update Date

2022-11-30 19:24:53 UTC

HMDB ID

HMDB0113200

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z))

Description

PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)) 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(18:3(6Z,9Z,12Z)/18:1(9Z)), in particular, consists of one chain of gamma-linolenic acid at the C-1 position and one chain of oleic 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

PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z))
  Mrv1652309151723452D          

 53 52  0  0  1  0            999 V2000
   29.3976   11.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4018   10.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3643   11.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6161   10.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1970   11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0560   10.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   10.8436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   11.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0893   10.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8845   10.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6839   11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4494   10.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2016   11.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9964   10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3976    9.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   12.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2219   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5077   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7936   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0795   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3654   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5404   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8263   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1122   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2872   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5731   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8590   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0340   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3198   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6057   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8916   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1775   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7844    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7844    8.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0703    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3562    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6421    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9280    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2139    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4998    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7857    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0715    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2465    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5324    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8183    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1042    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3901    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6760    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9619    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2477    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5336    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0113200
     RDKit          3D
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z))
128127  0  0  0  0  0  0  0  0999 V2000
   14.2872    3.4875    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2279    4.0991    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1502    3.6450   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682    3.9064   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1919    3.2195    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    1.7618    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512    0.9375    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7495    1.1804    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2554    2.5077    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297    3.2703    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    2.8409   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    2.8357   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    1.7370   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176    0.4106   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -0.7277   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -1.0252    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -0.0631    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -0.3632    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    0.1500    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -1.1380    2.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -1.3615    2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -2.1137    1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -3.5107    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -3.3063    1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -4.8368    0.9015 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2456   -5.2706    2.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -4.7915   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -5.9104    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -7.1565    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -8.0724    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -8.1422   -1.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -8.8434   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -2.2575    1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -1.7575    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -1.1868   -0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -1.8228    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269   -0.4661    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112    0.5413   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    0.1093   -1.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259    1.1231   -2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739    0.8541   -4.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065    0.8347   -4.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5688   -0.1431   -3.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6482    0.0781   -3.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1266    1.4477   -2.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1316    1.7567   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0279    0.7965   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0273    1.0714    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4971    2.4517    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4440    2.5937    2.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9058    3.9668    3.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3440    4.2225    2.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3955    3.3639    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7986    2.5122    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8462    4.2075    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    3.9926   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1974    5.2419    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3505    4.0219   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2395    2.5040   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1128    3.7434   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6020    5.0229   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7576    3.5148    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957    3.7091    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493    1.2815    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4168   -0.1484    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    0.6747    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015    0.5331    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    2.9078    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    4.2708    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    1.9130   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802    3.6396   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    3.7739   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    1.9251   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    0.1255   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167    0.3730   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123   -0.5557    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741   -1.6515   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -1.0795   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -2.0627    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    0.9904    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -0.2455    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -0.4114    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -1.9087    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -1.5707    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -4.0032    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -4.0922    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -5.7026   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -7.6165    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -7.1524    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -9.0759    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -7.6825    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -8.6377   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -9.2646   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -8.1869   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -9.7027   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725   -2.4859    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675   -2.2436   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893   -0.1185    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4348   -0.5834    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    0.7640   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892    1.4735    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -0.9019   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4596    0.0130   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    1.2027   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624    2.1259   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241   -0.1689   -4.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258    1.5821   -4.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0895    1.8883   -4.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262    0.5768   -5.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2867   -1.2044   -3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1960   -0.7959   -2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6858    2.2429   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2240    1.4411   -3.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4353    2.7975   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0971    1.6586   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7296   -0.2578   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0505    0.9039   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7363    0.3469    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0193    0.8524    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8501    3.2473    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5485    2.5389    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3592    2.5355    3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9503    1.7951    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2532    4.7695    2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9068    4.0081    4.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4334    4.2194    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9919    3.4630    3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5950    5.2528    3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
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 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
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 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
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M  END

PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z))
  Mrv1652309151723452D          

 53 52  0  0  1  0            999 V2000
   29.3976   11.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4018   10.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3643   11.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6161   10.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1970   11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0560   10.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   10.8436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   11.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0893   10.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8845   10.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6839   11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4494   10.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2016   11.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9964   10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3976    9.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   12.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2219   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5077   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7936   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0795   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3654   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5404   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8263   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1122   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2872   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5731   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8590   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0340   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3198   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6057   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8916   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1775   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7844    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7844    8.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0703    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3562    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6421    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9280    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2139    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4998    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7857    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0715    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2465    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5324    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8183    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1042    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3901    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6760    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9619    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2477    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5336    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0113200

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,24,26,40,43H,4-11,13,15-17,22-23,25,27-39H2,1-3H3,(H,46,47)/b14-12-,20-18-,21-19-,26-24-

> <INCHI_KEY>
JVHKSZHRUMBZKV-PBKLRJFSSA-N

> <FORMULA>
C42H76NO8P

> <MOLECULAR_WEIGHT>
754.043

> <EXACT_MASS>
753.530855409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
91.42355521656947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(methylamino)ethoxy]({2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy})phosphinic acid

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
11.005185540773896

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131739196

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
218.64890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylamino)ethoxy(2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0113200
     RDKit          3D
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z))
128127  0  0  0  0  0  0  0  0999 V2000
   14.2872    3.4875    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2279    4.0991    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1502    3.6450   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682    3.9064   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1919    3.2195    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    1.7618    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512    0.9375    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7495    1.1804    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2554    2.5077    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297    3.2703    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    2.8409   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    2.8357   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    1.7370   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176    0.4106   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -0.7277   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -1.0252    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -0.0631    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -0.3632    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    0.1500    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -1.1380    2.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -1.3615    2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -2.1137    1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -3.5107    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -3.3063    1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -4.8368    0.9015 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2456   -5.2706    2.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -4.7915   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -5.9104    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -7.1565    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -8.0724    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -8.1422   -1.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -8.8434   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -2.2575    1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -1.7575    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -1.1868   -0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -1.8228    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269   -0.4661    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112    0.5413   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    0.1093   -1.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259    1.1231   -2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739    0.8541   -4.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065    0.8347   -4.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5688   -0.1431   -3.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6482    0.0781   -3.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1266    1.4477   -2.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1316    1.7567   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0279    0.7965   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0273    1.0714    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4971    2.4517    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4440    2.5937    2.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9058    3.9668    3.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3440    4.2225    2.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3955    3.3639    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7986    2.5122    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8462    4.2075    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    3.9926   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1974    5.2419    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3505    4.0219   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2395    2.5040   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1128    3.7434   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6020    5.0229   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7576    3.5148    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957    3.7091    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493    1.2815    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4168   -0.1484    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4015    0.5331    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    2.9078    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    4.2708    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    1.9130   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8591    3.7739   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    1.9251   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    0.1255   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9740    0.9904    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -0.2455    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -0.4114    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -1.9087    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -1.5707    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -4.0032    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -4.0922    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -5.7026   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -7.6165    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -7.1524    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -9.0759    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -7.6825    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -8.6377   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -9.2646   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -8.1869   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -9.7027   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725   -2.4859    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675   -2.2436   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893   -0.1185    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4348   -0.5834    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    0.7640   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892    1.4735    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -0.9019   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4596    0.0130   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    1.2027   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624    2.1259   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8241   -0.1689   -4.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0895    1.8883   -4.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262    0.5768   -5.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2867   -1.2044   -3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1960   -0.7959   -2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6858    2.2429   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2240    1.4411   -3.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4353    2.7975   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0971    1.6586   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7296   -0.2578   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0505    0.9039   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7363    0.3469    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8501    3.2473    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5485    2.5389    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3592    2.5355    3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9503    1.7951    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2532    4.7695    2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9068    4.0081    4.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4334    4.2194    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9919    3.4630    3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5950    5.2528    3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z))                  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  H   UNK     0      54.876  22.296   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      54.883  20.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.947  21.185   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      51.550  20.518   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      56.368  21.019   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      57.971  20.241   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      59.844  20.241   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      59.844  21.781   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      59.900  18.701   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      61.384  20.186   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      62.877  20.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      64.305  20.186   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      65.710  21.112   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      67.193  20.144   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      54.875  17.971   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      50.280  21.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      50.280  22.830   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      48.948  20.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.614  21.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.281  20.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.948  21.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.615  20.619   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.075  20.619   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.742  21.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.409  20.619   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.869  20.619   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.536  21.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.203  20.619   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.663  20.619   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.330  21.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.997  20.619   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.664  21.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.331  20.619   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.998  21.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      53.731  16.940   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      53.731  15.500   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      52.398  17.711   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      51.065  16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      49.732  17.711   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      48.399  16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      47.066  17.711   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.733  16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.400  17.711   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      43.067  16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      41.527  16.940   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.194  17.711   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      38.861  16.940   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      37.528  17.711   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.195  16.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.862  17.711   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.529  16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.196  17.711   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.863  16.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   15                                             
CONECT    3    2    4                                                       
CONECT    4    3   16                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    2   35                                                       
CONECT   16    4   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   15   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

COMPND    HMDB0113200
HETATM    1  C1  UNL     1      14.287   3.487   1.423  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.228   4.099   0.082  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.150   3.645  -0.814  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.768   3.906  -0.400  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.192   3.219   0.806  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.145   1.762   0.649  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.151   0.937   0.700  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.749   1.180   0.937  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.255   2.508   1.267  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.430   3.270   0.578  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.857   2.841  -0.713  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.379   2.836  -0.635  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.670   1.737  -0.845  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.118   0.411  -1.167  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.869  -0.728  -0.268  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.478  -1.025   0.111  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.867  -0.063   1.063  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.422  -0.363   1.317  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.602   0.150   0.507  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.961  -1.138   2.348  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.416  -1.362   2.505  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.985  -2.114   1.342  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.358  -3.511   1.208  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.015  -3.306   1.075  1.00  0.00           O  
HETATM   25  P1  UNL     1       1.720  -4.837   0.901  1.00  0.00           P  
HETATM   26  O4  UNL     1       2.246  -5.271   2.248  1.00  0.00           O  
HETATM   27  O5  UNL     1       3.001  -4.791  -0.204  1.00  0.00           O  
HETATM   28  O6  UNL     1       0.555  -5.910   0.291  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.720  -7.157   0.861  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.354  -8.072   0.275  1.00  0.00           C  
HETATM   31  N1  UNL     1      -0.192  -8.142  -1.155  1.00  0.00           N  
HETATM   32  C24 UNL     1       1.022  -8.843  -1.486  1.00  0.00           C  
HETATM   33  O7  UNL     1      -2.404  -2.258   1.478  1.00  0.00           O  
HETATM   34  C25 UNL     1      -3.250  -1.757   0.508  1.00  0.00           C  
HETATM   35  O8  UNL     1      -2.690  -1.187  -0.486  1.00  0.00           O  
HETATM   36  C26 UNL     1      -4.720  -1.823   0.521  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.327  -0.466   0.798  1.00  0.00           C  
HETATM   38  C28 UNL     1      -4.911   0.541  -0.218  1.00  0.00           C  
HETATM   39  C29 UNL     1      -5.369   0.109  -1.606  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.926   1.123  -2.625  1.00  0.00           C  
HETATM   41  C31 UNL     1      -5.274   0.854  -4.038  1.00  0.00           C  
HETATM   42  C32 UNL     1      -6.706   0.835  -4.423  1.00  0.00           C  
HETATM   43  C33 UNL     1      -7.569  -0.143  -3.783  1.00  0.00           C  
HETATM   44  C34 UNL     1      -8.648   0.078  -3.068  1.00  0.00           C  
HETATM   45  C35 UNL     1      -9.127   1.448  -2.825  1.00  0.00           C  
HETATM   46  C36 UNL     1      -9.132   1.757  -1.328  1.00  0.00           C  
HETATM   47  C37 UNL     1     -10.028   0.796  -0.585  1.00  0.00           C  
HETATM   48  C38 UNL     1     -10.027   1.071   0.901  1.00  0.00           C  
HETATM   49  C39 UNL     1     -10.497   2.452   1.249  1.00  0.00           C  
HETATM   50  C40 UNL     1     -10.444   2.594   2.744  1.00  0.00           C  
HETATM   51  C41 UNL     1     -10.906   3.967   3.181  1.00  0.00           C  
HETATM   52  C42 UNL     1     -12.344   4.222   2.729  1.00  0.00           C  
HETATM   53  H1  UNL     1      15.396   3.364   1.706  1.00  0.00           H  
HETATM   54  H2  UNL     1      13.799   2.512   1.485  1.00  0.00           H  
HETATM   55  H3  UNL     1      13.846   4.207   2.171  1.00  0.00           H  
HETATM   56  H4  UNL     1      15.228   3.993  -0.464  1.00  0.00           H  
HETATM   57  H5  UNL     1      14.197   5.242   0.211  1.00  0.00           H  
HETATM   58  H6  UNL     1      13.351   4.022  -1.871  1.00  0.00           H  
HETATM   59  H7  UNL     1      13.239   2.504  -0.964  1.00  0.00           H  
HETATM   60  H8  UNL     1      11.113   3.743  -1.306  1.00  0.00           H  
HETATM   61  H9  UNL     1      11.602   5.023  -0.192  1.00  0.00           H  
HETATM   62  H10 UNL     1      11.758   3.515   1.702  1.00  0.00           H  
HETATM   63  H11 UNL     1      10.196   3.709   0.959  1.00  0.00           H  
HETATM   64  H12 UNL     1      12.149   1.281   0.439  1.00  0.00           H  
HETATM   65  H13 UNL     1      10.417  -0.148   0.536  1.00  0.00           H  
HETATM   66  H14 UNL     1       8.109   0.675   0.131  1.00  0.00           H  
HETATM   67  H15 UNL     1       8.402   0.533   1.847  1.00  0.00           H  
HETATM   68  H16 UNL     1       8.603   2.908   2.264  1.00  0.00           H  
HETATM   69  H17 UNL     1       7.151   4.271   0.976  1.00  0.00           H  
HETATM   70  H18 UNL     1       7.294   1.913  -1.060  1.00  0.00           H  
HETATM   71  H19 UNL     1       7.080   3.640  -1.507  1.00  0.00           H  
HETATM   72  H20 UNL     1       4.859   3.774  -0.397  1.00  0.00           H  
HETATM   73  H21 UNL     1       3.564   1.925  -0.827  1.00  0.00           H  
HETATM   74  H22 UNL     1       4.623   0.126  -2.166  1.00  0.00           H  
HETATM   75  H23 UNL     1       6.217   0.373  -1.480  1.00  0.00           H  
HETATM   76  H24 UNL     1       5.512  -0.556   0.668  1.00  0.00           H  
HETATM   77  H25 UNL     1       5.374  -1.652  -0.695  1.00  0.00           H  
HETATM   78  H26 UNL     1       2.811  -1.080  -0.792  1.00  0.00           H  
HETATM   79  H27 UNL     1       3.414  -2.063   0.561  1.00  0.00           H  
HETATM   80  H28 UNL     1       2.974   0.990   0.912  1.00  0.00           H  
HETATM   81  H29 UNL     1       3.397  -0.245   2.072  1.00  0.00           H  
HETATM   82  H30 UNL     1      -0.986  -0.411   2.594  1.00  0.00           H  
HETATM   83  H31 UNL     1      -0.537  -1.909   3.468  1.00  0.00           H  
HETATM   84  H32 UNL     1      -0.802  -1.571   0.410  1.00  0.00           H  
HETATM   85  H33 UNL     1      -0.804  -4.003   0.317  1.00  0.00           H  
HETATM   86  H34 UNL     1      -0.624  -4.092   2.109  1.00  0.00           H  
HETATM   87  H35 UNL     1       3.368  -5.703  -0.285  1.00  0.00           H  
HETATM   88  H36 UNL     1       1.700  -7.616   0.616  1.00  0.00           H  
HETATM   89  H37 UNL     1       0.644  -7.152   1.978  1.00  0.00           H  
HETATM   90  H38 UNL     1      -0.197  -9.076   0.702  1.00  0.00           H  
HETATM   91  H39 UNL     1      -1.358  -7.682   0.482  1.00  0.00           H  
HETATM   92  H40 UNL     1      -1.028  -8.638  -1.584  1.00  0.00           H  
HETATM   93  H41 UNL     1       1.477  -9.265  -0.561  1.00  0.00           H  
HETATM   94  H42 UNL     1       1.762  -8.187  -2.002  1.00  0.00           H  
HETATM   95  H43 UNL     1       0.771  -9.703  -2.150  1.00  0.00           H  
HETATM   96  H44 UNL     1      -4.972  -2.486   1.408  1.00  0.00           H  
HETATM   97  H45 UNL     1      -5.168  -2.244  -0.395  1.00  0.00           H  
HETATM   98  H46 UNL     1      -5.089  -0.119   1.835  1.00  0.00           H  
HETATM   99  H47 UNL     1      -6.435  -0.583   0.713  1.00  0.00           H  
HETATM  100  H48 UNL     1      -3.834   0.764  -0.174  1.00  0.00           H  
HETATM  101  H49 UNL     1      -5.489   1.474   0.005  1.00  0.00           H  
HETATM  102  H50 UNL     1      -4.995  -0.902  -1.864  1.00  0.00           H  
HETATM  103  H51 UNL     1      -6.460   0.013  -1.523  1.00  0.00           H  
HETATM  104  H52 UNL     1      -3.794   1.203  -2.526  1.00  0.00           H  
HETATM  105  H53 UNL     1      -5.362   2.126  -2.314  1.00  0.00           H  
HETATM  106  H54 UNL     1      -4.824  -0.169  -4.287  1.00  0.00           H  
HETATM  107  H55 UNL     1      -4.726   1.582  -4.736  1.00  0.00           H  
HETATM  108  H56 UNL     1      -7.089   1.888  -4.413  1.00  0.00           H  
HETATM  109  H57 UNL     1      -6.726   0.577  -5.552  1.00  0.00           H  
HETATM  110  H58 UNL     1      -7.287  -1.204  -3.912  1.00  0.00           H  
HETATM  111  H59 UNL     1      -9.196  -0.796  -2.649  1.00  0.00           H  
HETATM  112  H60 UNL     1      -8.686   2.243  -3.410  1.00  0.00           H  
HETATM  113  H61 UNL     1     -10.224   1.441  -3.122  1.00  0.00           H  
HETATM  114  H62 UNL     1      -9.435   2.798  -1.148  1.00  0.00           H  
HETATM  115  H63 UNL     1      -8.097   1.659  -0.952  1.00  0.00           H  
HETATM  116  H64 UNL     1      -9.730  -0.258  -0.742  1.00  0.00           H  
HETATM  117  H65 UNL     1     -11.050   0.904  -0.992  1.00  0.00           H  
HETATM  118  H66 UNL     1     -10.736   0.347   1.370  1.00  0.00           H  
HETATM  119  H67 UNL     1      -9.019   0.852   1.350  1.00  0.00           H  
HETATM  120  H68 UNL     1      -9.850   3.247   0.823  1.00  0.00           H  
HETATM  121  H69 UNL     1     -11.549   2.539   0.877  1.00  0.00           H  
HETATM  122  H70 UNL     1      -9.359   2.535   3.047  1.00  0.00           H  
HETATM  123  H71 UNL     1     -10.950   1.795   3.298  1.00  0.00           H  
HETATM  124  H72 UNL     1     -10.253   4.769   2.814  1.00  0.00           H  
HETATM  125  H73 UNL     1     -10.907   4.008   4.289  1.00  0.00           H  
HETATM  126  H74 UNL     1     -12.433   4.219   1.628  1.00  0.00           H  
HETATM  127  H75 UNL     1     -12.992   3.463   3.205  1.00  0.00           H  
HETATM  128  H76 UNL     1     -12.595   5.253   3.099  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7    7   64
CONECT    7    8   65
CONECT    8    9   66   67
CONECT    9   10   10   68
CONECT   10   11   69
CONECT   11   12   70   71
CONECT   12   13   13   72
CONECT   13   14   73
CONECT   14   15   74   75
CONECT   15   16   76   77
CONECT   16   17   78   79
CONECT   17   18   80   81
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   82   83
CONECT   22   23   33   84
CONECT   23   24   85   86
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   87
CONECT   28   29
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   92
CONECT   32   93   94   95
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   96   97
CONECT   37   38   98   99
CONECT   38   39  100  101
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42  106  107
CONECT   42   43  108  109
CONECT   43   44   44  110
CONECT   44   45  111
CONECT   45   46  112  113
CONECT   46   47  114  115
CONECT   47   48  116  117
CONECT   48   49  118  119
CONECT   49   50  120  121
CONECT   50   51  122  123
CONECT   51   52  124  125
CONECT   52  126  127  128
END

HMDB0113200
     RDKit          3D
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z))
128127  0  0  0  0  0  0  0  0999 V2000
   14.2872    3.4875    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2279    4.0991    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1502    3.6450   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682    3.9064   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1919    3.2195    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    1.7618    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512    0.9375    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7495    1.1804    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2554    2.5077    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297    3.2703    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    2.8409   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    2.8357   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    1.7370   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176    0.4106   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -0.7277   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -1.0252    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -0.0631    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -0.3632    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    0.1500    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -1.1380    2.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -1.3615    2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -2.1137    1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -3.5107    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -3.3063    1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -4.8368    0.9015 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2456   -5.2706    2.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -4.7915   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -5.9104    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -7.1565    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -8.0724    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -8.1422   -1.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -8.8434   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -2.2575    1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -1.7575    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -1.1868   -0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -1.8228    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269   -0.4661    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112    0.5413   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    0.1093   -1.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259    1.1231   -2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739    0.8541   -4.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065    0.8347   -4.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5688   -0.1431   -3.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6482    0.0781   -3.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1266    1.4477   -2.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1316    1.7567   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0279    0.7965   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0273    1.0714    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4971    2.4517    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4440    2.5937    2.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9058    3.9668    3.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3440    4.2225    2.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3955    3.3639    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7986    2.5122    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8462    4.2075    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    3.9926   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1974    5.2419    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3505    4.0219   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2395    2.5040   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1128    3.7434   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6020    5.0229   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7576    3.5148    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957    3.7091    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493    1.2815    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4168   -0.1484    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    0.6747    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015    0.5331    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    2.9078    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    4.2708    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    1.9130   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802    3.6396   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    3.7739   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    1.9251   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    0.1255   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167    0.3730   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123   -0.5557    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741   -1.6515   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -1.0795   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -2.0627    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    0.9904    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -0.2455    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -0.4114    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -1.9087    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -1.5707    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -4.0032    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -4.0922    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -5.7026   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -7.6165    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -7.1524    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -9.0759    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -7.6825    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4773   -9.2646   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -8.1869   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -9.7027   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725   -2.4859    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675   -2.2436   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4348   -0.5834    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7262    0.5768   -5.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2867   -1.2044   -3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1960   -0.7959   -2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6858    2.2429   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2240    1.4411   -3.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4353    2.7975   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0971    1.6586   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7296   -0.2578   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0505    0.9039   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7363    0.3469    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0193    0.8524    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8501    3.2473    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5485    2.5389    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3592    2.5355    3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9503    1.7951    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2532    4.7695    2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9068    4.0081    4.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4334    4.2194    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9919    3.4630    3.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5950    5.2528    3.0994 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
1-gamma-linolenoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine-N-monomethyl	SMPDB, HMDB
PE-NMe(18:3/18:1)	SMPDB, HMDB
PE-NMe(18:3n6/18:1n9)	SMPDB, HMDB
PE-NMe(18:3w6/18:1w9)	SMPDB, HMDB
PE-NMe(36:4)	SMPDB, HMDB
MMPE(18:3(6Z,9Z,12Z)/18:1(9Z))	SMPDB, HMDB
MMPE(18:3/18:1)	SMPDB, HMDB
MMPE(18:3n6/18:1n9)	SMPDB, HMDB
MMPE(18:3w6/18:1w9)	SMPDB, HMDB
MMPE(36:4)	SMPDB, HMDB
monomethylphosphatidylethanolamine	SMPDB, HMDB
N-monomethylphosphatidylethanolamine	SMPDB, HMDB
phosphatidyl-N-methylethanolamine	SMPDB, HMDB
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z))	SMPDB
[2-(methylamino)Ethoxy]({2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy})phosphinate	Generator, HMDB

Chemical Formula

C₄₂H₇₆NO₈P

Average Molecular Weight

754.043

Monoisotopic Molecular Weight

753.530855409

IUPAC Name

[2-(methylamino)ethoxy]({2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy})phosphinic acid

Traditional Name

2-(methylamino)ethoxy(2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C42H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,24,26,40,43H,4-11,13,15-17,22-23,25,27-39H2,1-3H3,(H,46,47)/b14-12-,20-18-,21-19-,26-24-

InChI Key

JVHKSZHRUMBZKV-PBKLRJFSSA-N

Chemical Taxonomy

Description

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
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Amino acid or derivatives
Carboxylic acid ester
Secondary amine
Secondary aliphatic amine
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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(18:3(6Z,9Z,12Z)/18:1(9Z)) (PathBank: SMP0014483)

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	8.65	ALOGPS
logP	11.01	ChemAxon
logS	-7.2	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	120.39 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	218.65 m³·mol⁻¹	ChemAxon
Polarizability	91.42 Å³	ChemAxon
Number of Rings	0	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]+	290.52	31661259
DarkChem	[M-H]-	278.145	31661259
DeepCCS	[M+H]+	288.793	30932474
DeepCCS	[M-H]-	286.898	30932474
DeepCCS	[M-2H]-	320.139	30932474
DeepCCS	[M+Na]+	294.572	30932474
AllCCS	[M+H]+	280.6	32859911
AllCCS	[M+H-H2O]+	280.4	32859911
AllCCS	[M+NH4]+	280.7	32859911
AllCCS	[M+Na]+	280.7	32859911
AllCCS	[M-H]-	263.7	32859911
AllCCS	[M+Na-2H]-	270.7	32859911
AllCCS	[M+HCOO]-	278.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z))	[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC	4998.7	Standard polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z))	[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC	4722.4	Standard non polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z))	[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC	5188.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),1TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	5200.9	Semi standard non polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),1TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	4813.3	Standard non polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),1TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	5428.7	Standard polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),1TMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	5389.0	Semi standard non polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),1TMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	4685.2	Standard non polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),1TMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	6135.7	Standard polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),2TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	5347.2	Semi standard non polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),2TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	4652.4	Standard non polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),2TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	5243.2	Standard polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),1TBDMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	5416.7	Semi standard non polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),1TBDMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	4839.4	Standard non polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),1TBDMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	5448.6	Standard polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),1TBDMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	5607.8	Semi standard non polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),1TBDMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	4770.8	Standard non polar	33892256
PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)),1TBDMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	6092.0	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(18:3(6Z,9Z,12Z)/18:1(9Z)) 10V, Positive-QTOF	splash10-0zfr-7200017900-52cae9798663f2123d30	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)) 20V, Positive-QTOF	splash10-0a4i-8100039000-0f358f8676e69269844e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)) 40V, Positive-QTOF	splash10-0a4i-4920100000-34513989210492e0dacb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)) 10V, Negative-QTOF	splash10-0udi-1400002900-5578e331565ffb76494c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)) 20V, Negative-QTOF	splash10-0fi0-6962810200-e46c48ad9720b0b42d49	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)) 40V, Negative-QTOF	splash10-0fb9-9620000000-2f60603eb4edc8ed91f7	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(18:3(6Z,9Z,12Z)/18:1(9Z))		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

131820313

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(18:3(6Z,9Z,12Z)/18:1(9Z)) (HMDB0113200)

MOL for HMDB0113200 (PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)))

3D MOL for HMDB0113200 (PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)))

3D SDF for HMDB0113200 (PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)))

3D-SDF for HMDB0113200 (PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)))

PDB for HMDB0113200 (PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)))

3D PDB for HMDB0113200 (PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)))

SMILES for HMDB0113200 (PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)))

INCHI for HMDB0113200 (PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)))

Structure for HMDB0113200 (PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)))

3D Structure for HMDB0113200 (PE-NMe(18:3(6Z,9Z,12Z)/18:1(9Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra