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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 21:45:48 UTC

Update Date

2022-11-30 19:24:52 UTC

HMDB ID

HMDB0113174

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))

Description

PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 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(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)), in particular, consists of one chain of linoleic acid at the C-1 position and one chain of alpha-linolenic 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(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))
  Mrv1652303302022242D          

 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
   22.6513   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9372   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2231   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3981   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6840   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9698   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4307   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7166   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0025   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2884   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5743   11.0457    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
   19.9933    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2792    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5651    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7401    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0260    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119    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  1  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  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0113174
     RDKit          3D
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))
126125  0  0  0  0  0  0  0  0999 V2000
    3.5985   -0.0405   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -0.8382   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445   -1.9569   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -2.1168   -2.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -1.2023   -3.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -1.9081   -5.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   -1.9863   -5.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -1.4579   -5.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -0.6370   -4.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -0.9976   -3.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   -2.2918   -3.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -2.3497   -3.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -1.8043   -2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998   -0.3249   -2.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037   -0.0655   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8987    1.3284   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028    2.0912   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    2.4552   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    2.4887   -2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    2.7910   -0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857    3.1524   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    2.2426   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    2.0839    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    1.5462    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    1.1426    1.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    1.4305    2.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    0.0352    2.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -0.9990    2.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -2.4162    2.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -3.3601    2.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -4.8014    2.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -5.2301    1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -6.6516    1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -7.1579    2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -6.3774    2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -6.6340    3.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -5.7369    4.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -4.2986    4.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -3.4974    4.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -2.0220    4.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -1.2325    4.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    0.2415    4.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    4.5822   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854    4.7400    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    6.3159    0.8378 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0955    6.4225    2.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    7.4539    0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    6.5068    0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    7.4896    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    7.6965    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    6.4665    0.9251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    6.5325    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    0.9657   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.1289   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -0.5375    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -1.2302   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.1299   -2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -2.7012   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -3.0112   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -0.5398   -3.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -0.4947   -3.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -2.4179   -5.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -2.5736   -6.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -0.7708   -6.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -2.2261   -5.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    0.4033   -4.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -0.2432   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.8597   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -3.0111   -4.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -3.4738   -3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060   -1.9815   -4.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533   -2.3785   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -1.9843   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715    0.2357   -3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -0.0215   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6458   -0.4415   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5824   -0.6769   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3136    1.9375   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7906    1.3892   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2852    3.0502    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4972    1.5875    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337    3.1321   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    1.2562   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    2.6500   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    1.6243    3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    2.2063    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -0.0952    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.0322    3.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -0.7997    3.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -0.9207    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -2.5541    3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -2.5828    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052   -3.0383    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -3.1748    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -4.9508    3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -5.4359    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -5.0256    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -4.5695    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -7.3423    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -8.2561    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -5.3229    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -6.8282    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -7.6766    3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -6.0394    5.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -3.9843    3.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -3.9632    5.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148   -3.8053    3.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -3.6915    5.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   -1.6724    5.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -1.7621    3.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255   -1.4435    5.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600   -1.5826    3.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.4248    4.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    0.6586    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    0.8133    5.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    4.7682   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    5.2670   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    7.9250    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    7.2025    2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    8.4501    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    8.4555    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    8.0696   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434    6.0981    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    6.8375   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944    5.4890    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    7.1303    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  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  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 21 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
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  5 60  1  0
  5 61  1  0
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  7 63  1  0
  8 64  1  0
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 17 80  1  0
 17 81  1  0
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 22 84  1  0
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 27 87  1  0
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 29 91  1  0
 29 92  1  0
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 30 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
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 33 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
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 38105  1  0
 38106  1  0
 39107  1  0
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 40109  1  0
 40110  1  0
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 41112  1  0
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 43117  1  0
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 50122  1  0
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 52126  1  0
M  END

PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))
  Mrv1652303302022242D          

 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
   22.6513   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9372   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2231   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3981   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6840   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9698   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4307   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7166   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0025   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2884   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5743   11.0457    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
   19.9933    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2792    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5651    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7401    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0260    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119    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  1  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  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0113174

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H74NO8P/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/h7,9,12-15,18-21,40,43H,4-6,8,10-11,16-17,22-39H2,1-3H3,(H,46,47)/b9-7-,14-12-,15-13-,20-18-,21-19-

> <INCHI_KEY>
KYXYBQAUBKOSPJ-GALLOHHZSA-N

> <FORMULA>
C42H74NO8P

> <MOLECULAR_WEIGHT>
752.027

> <EXACT_MASS>
751.515205345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
90.05153674071667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(methylamino)ethoxy]({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy})phosphinic acid

> <ALOGPS_LOGP>
8.32

> <JCHEM_LOGP>
10.64326388410723

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131739214

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
219.76550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylamino)ethoxy(2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0113174
     RDKit          3D
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))
126125  0  0  0  0  0  0  0  0999 V2000
    3.5985   -0.0405   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -0.8382   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445   -1.9569   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -2.1168   -2.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -1.2023   -3.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -1.9081   -5.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   -1.9863   -5.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -1.4579   -5.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -0.6370   -4.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -0.9976   -3.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   -2.2918   -3.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -2.3497   -3.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -1.8043   -2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998   -0.3249   -2.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037   -0.0655   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8987    1.3284   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028    2.0912   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    2.4552   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    2.4887   -2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    2.7910   -0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857    3.1524   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    2.2426   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    2.0839    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    1.5462    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    1.1426    1.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    1.4305    2.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    0.0352    2.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -0.9990    2.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -2.4162    2.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -3.3601    2.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -4.8014    2.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -5.2301    1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -6.6516    1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -7.1579    2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -6.3774    2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -6.6340    3.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -5.7369    4.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -4.2986    4.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -3.4974    4.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -2.0220    4.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -1.2325    4.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    0.2415    4.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    4.5822   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854    4.7400    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    6.3159    0.8378 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0955    6.4225    2.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    7.4539    0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    6.5068    0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    7.4896    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    7.6965    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    6.4665    0.9251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    6.5325    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    0.9657   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.1289   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -0.5375    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -1.2302   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.1299   -2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -2.7012   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -3.0112   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4915   -0.4947   -3.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2155   -2.5736   -6.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9255   -3.4738   -3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060   -1.9815   -4.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533   -2.3785   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -1.9843   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5824   -0.6769   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3136    1.9375   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7906    1.3892   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2852    3.0502    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4972    1.5875    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337    3.1321   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    1.2562   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    2.6500   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    1.6243    3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    2.2063    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -0.0952    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.0322    3.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -0.7997    3.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -0.9207    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -2.5541    3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -2.5828    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052   -3.0383    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -3.1748    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -4.9508    3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -5.4359    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -5.0256    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -4.5695    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -7.3423    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -8.2561    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -5.3229    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -6.8282    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -7.6766    3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -6.0394    5.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -3.9843    3.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -3.9632    5.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148   -3.8053    3.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -3.6915    5.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   -1.6724    5.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -1.7621    3.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255   -1.4435    5.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600   -1.5826    3.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.4248    4.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    0.6586    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    0.8133    5.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    4.7682   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    5.2670   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    7.9250    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    7.2025    2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    8.4501    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    8.4555    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    8.0696   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434    6.0981    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    6.8375   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944    5.4890    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    7.1303    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         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      64.306  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      54.876  17.971   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      50.281  21.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      50.281  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      42.282  21.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.949  20.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.616  21.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.076  21.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.743  20.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.410  21.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.870  21.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.537  20.619   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.204  21.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.871  20.619   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.538  21.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.205  20.619   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      37.321  16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.988  17.711   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.655  16.940   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.115  16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.782  17.711   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.449  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    HMDB0113174
HETATM    1  C1  UNL     1       3.598  -0.040  -0.606  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.588  -0.838  -1.921  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.645  -1.957  -1.813  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.614  -2.117  -2.605  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.241  -1.202  -3.730  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.182  -1.908  -5.010  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.122  -1.986  -5.723  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.195  -1.458  -5.509  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.618  -0.637  -4.437  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.537  -0.998  -3.511  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.222  -2.292  -3.491  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.681  -2.350  -3.619  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.614  -1.804  -2.651  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.600  -0.325  -2.353  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.704  -0.066  -1.381  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.899   1.328  -0.980  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.803   2.091  -0.335  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.632   2.455  -1.115  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.639   2.489  -2.361  1.00  0.00           O  
HETATM   20  O2  UNL     1      -3.423   2.791  -0.467  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.286   3.152  -1.174  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.105   2.243  -1.022  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.587   2.084   0.246  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.234   1.546   1.326  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.419   1.143   1.188  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.549   1.431   2.671  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.044   0.035   2.815  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.043  -0.999   2.714  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.491  -2.416   2.860  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.661  -3.360   2.740  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.301  -4.801   2.866  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.299  -5.230   1.782  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.009  -6.652   1.956  1.00  0.00           C  
HETATM   34  C30 UNL     1       1.173  -7.158   2.190  1.00  0.00           C  
HETATM   35  C31 UNL     1       2.424  -6.377   2.319  1.00  0.00           C  
HETATM   36  C32 UNL     1       2.980  -6.634   3.675  1.00  0.00           C  
HETATM   37  C33 UNL     1       3.199  -5.737   4.605  1.00  0.00           C  
HETATM   38  C34 UNL     1       2.923  -4.299   4.454  1.00  0.00           C  
HETATM   39  C35 UNL     1       4.216  -3.497   4.630  1.00  0.00           C  
HETATM   40  C36 UNL     1       3.950  -2.022   4.482  1.00  0.00           C  
HETATM   41  C37 UNL     1       5.228  -1.233   4.660  1.00  0.00           C  
HETATM   42  C38 UNL     1       4.949   0.241   4.507  1.00  0.00           C  
HETATM   43  C39 UNL     1      -1.866   4.582  -0.878  1.00  0.00           C  
HETATM   44  O5  UNL     1      -1.585   4.740   0.482  1.00  0.00           O  
HETATM   45  P1  UNL     1      -1.101   6.316   0.838  1.00  0.00           P  
HETATM   46  O6  UNL     1      -1.095   6.423   2.359  1.00  0.00           O  
HETATM   47  O7  UNL     1      -2.118   7.454   0.153  1.00  0.00           O  
HETATM   48  O8  UNL     1       0.515   6.507   0.359  1.00  0.00           O  
HETATM   49  C40 UNL     1       1.122   7.490   1.108  1.00  0.00           C  
HETATM   50  C41 UNL     1       2.571   7.696   0.720  1.00  0.00           C  
HETATM   51  N1  UNL     1       3.277   6.467   0.925  1.00  0.00           N  
HETATM   52  C42 UNL     1       4.673   6.532   0.593  1.00  0.00           C  
HETATM   53  H1  UNL     1       4.034   0.966  -0.776  1.00  0.00           H  
HETATM   54  H2  UNL     1       2.549   0.129  -0.254  1.00  0.00           H  
HETATM   55  H3  UNL     1       4.152  -0.537   0.189  1.00  0.00           H  
HETATM   56  H4  UNL     1       4.633  -1.230  -2.034  1.00  0.00           H  
HETATM   57  H5  UNL     1       3.337  -0.130  -2.679  1.00  0.00           H  
HETATM   58  H6  UNL     1       2.843  -2.701  -0.995  1.00  0.00           H  
HETATM   59  H7  UNL     1       0.994  -3.011  -2.393  1.00  0.00           H  
HETATM   60  H8  UNL     1       2.165  -0.540  -3.872  1.00  0.00           H  
HETATM   61  H9  UNL     1       0.491  -0.495  -3.459  1.00  0.00           H  
HETATM   62  H10 UNL     1       2.091  -2.418  -5.421  1.00  0.00           H  
HETATM   63  H11 UNL     1       0.216  -2.574  -6.703  1.00  0.00           H  
HETATM   64  H12 UNL     1      -1.354  -0.771  -6.455  1.00  0.00           H  
HETATM   65  H13 UNL     1      -2.009  -2.226  -5.785  1.00  0.00           H  
HETATM   66  H14 UNL     1      -1.234   0.403  -4.345  1.00  0.00           H  
HETATM   67  H15 UNL     1      -2.707  -0.243  -2.755  1.00  0.00           H  
HETATM   68  H16 UNL     1      -2.901  -2.860  -2.521  1.00  0.00           H  
HETATM   69  H17 UNL     1      -2.800  -3.011  -4.259  1.00  0.00           H  
HETATM   70  H18 UNL     1      -4.926  -3.474  -3.753  1.00  0.00           H  
HETATM   71  H19 UNL     1      -5.006  -1.981  -4.665  1.00  0.00           H  
HETATM   72  H20 UNL     1      -5.653  -2.379  -1.675  1.00  0.00           H  
HETATM   73  H21 UNL     1      -6.674  -1.984  -3.046  1.00  0.00           H  
HETATM   74  H22 UNL     1      -5.772   0.236  -3.273  1.00  0.00           H  
HETATM   75  H23 UNL     1      -4.620  -0.022  -1.919  1.00  0.00           H  
HETATM   76  H24 UNL     1      -7.646  -0.442  -1.901  1.00  0.00           H  
HETATM   77  H25 UNL     1      -6.582  -0.677  -0.443  1.00  0.00           H  
HETATM   78  H26 UNL     1      -7.314   1.937  -1.862  1.00  0.00           H  
HETATM   79  H27 UNL     1      -7.791   1.389  -0.262  1.00  0.00           H  
HETATM   80  H28 UNL     1      -6.285   3.050   0.064  1.00  0.00           H  
HETATM   81  H29 UNL     1      -5.497   1.587   0.635  1.00  0.00           H  
HETATM   82  H30 UNL     1      -2.534   3.132  -2.278  1.00  0.00           H  
HETATM   83  H31 UNL     1      -1.372   1.256  -1.508  1.00  0.00           H  
HETATM   84  H32 UNL     1      -0.317   2.650  -1.735  1.00  0.00           H  
HETATM   85  H33 UNL     1      -1.328   1.624   3.424  1.00  0.00           H  
HETATM   86  H34 UNL     1       0.221   2.206   2.720  1.00  0.00           H  
HETATM   87  H35 UNL     1       0.779  -0.095   1.986  1.00  0.00           H  
HETATM   88  H36 UNL     1       0.613  -0.032   3.752  1.00  0.00           H  
HETATM   89  H37 UNL     1      -1.826  -0.800   3.470  1.00  0.00           H  
HETATM   90  H38 UNL     1      -1.510  -0.921   1.705  1.00  0.00           H  
HETATM   91  H39 UNL     1      -0.035  -2.554   3.857  1.00  0.00           H  
HETATM   92  H40 UNL     1       0.235  -2.583   2.036  1.00  0.00           H  
HETATM   93  H41 UNL     1      -2.405  -3.038   3.485  1.00  0.00           H  
HETATM   94  H42 UNL     1      -2.141  -3.175   1.737  1.00  0.00           H  
HETATM   95  H43 UNL     1      -0.791  -4.951   3.829  1.00  0.00           H  
HETATM   96  H44 UNL     1      -2.179  -5.436   2.724  1.00  0.00           H  
HETATM   97  H45 UNL     1      -0.813  -5.026   0.789  1.00  0.00           H  
HETATM   98  H46 UNL     1       0.549  -4.569   1.896  1.00  0.00           H  
HETATM   99  H47 UNL     1      -0.856  -7.342   1.883  1.00  0.00           H  
HETATM  100  H48 UNL     1       1.303  -8.256   2.310  1.00  0.00           H  
HETATM  101  H49 UNL     1       2.303  -5.323   2.161  1.00  0.00           H  
HETATM  102  H50 UNL     1       3.164  -6.828   1.573  1.00  0.00           H  
HETATM  103  H51 UNL     1       3.242  -7.677   3.940  1.00  0.00           H  
HETATM  104  H52 UNL     1       3.616  -6.039   5.577  1.00  0.00           H  
HETATM  105  H53 UNL     1       2.460  -3.984   3.533  1.00  0.00           H  
HETATM  106  H54 UNL     1       2.239  -3.963   5.298  1.00  0.00           H  
HETATM  107  H55 UNL     1       4.915  -3.805   3.829  1.00  0.00           H  
HETATM  108  H56 UNL     1       4.631  -3.691   5.624  1.00  0.00           H  
HETATM  109  H57 UNL     1       3.228  -1.672   5.259  1.00  0.00           H  
HETATM  110  H58 UNL     1       3.545  -1.762   3.483  1.00  0.00           H  
HETATM  111  H59 UNL     1       5.626  -1.443   5.675  1.00  0.00           H  
HETATM  112  H60 UNL     1       5.960  -1.583   3.933  1.00  0.00           H  
HETATM  113  H61 UNL     1       3.870   0.425   4.691  1.00  0.00           H  
HETATM  114  H62 UNL     1       5.255   0.659   3.545  1.00  0.00           H  
HETATM  115  H63 UNL     1       5.523   0.813   5.288  1.00  0.00           H  
HETATM  116  H64 UNL     1      -0.936   4.768  -1.444  1.00  0.00           H  
HETATM  117  H65 UNL     1      -2.678   5.267  -1.148  1.00  0.00           H  
HETATM  118  H66 UNL     1      -2.609   7.925   0.875  1.00  0.00           H  
HETATM  119  H67 UNL     1       1.079   7.202   2.176  1.00  0.00           H  
HETATM  120  H68 UNL     1       0.589   8.450   0.915  1.00  0.00           H  
HETATM  121  H69 UNL     1       3.015   8.455   1.402  1.00  0.00           H  
HETATM  122  H70 UNL     1       2.687   8.070  -0.301  1.00  0.00           H  
HETATM  123  H71 UNL     1       3.143   6.098   1.874  1.00  0.00           H  
HETATM  124  H72 UNL     1       4.865   6.838  -0.439  1.00  0.00           H  
HETATM  125  H73 UNL     1       5.094   5.489   0.676  1.00  0.00           H  
HETATM  126  H74 UNL     1       5.212   7.130   1.358  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4    4   58
CONECT    4    5   59
CONECT    5    6   60   61
CONECT    6    7    7   62
CONECT    7    8   63
CONECT    8    9   64   65
CONECT    9   10   10   66
CONECT   10   11   67
CONECT   11   12   68   69
CONECT   12   13   70   71
CONECT   13   14   72   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   43   82
CONECT   22   23   83   84
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   85   86
CONECT   27   28   87   88
CONECT   28   29   89   90
CONECT   29   30   91   92
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   97   98
CONECT   33   34   34   99
CONECT   34   35  100
CONECT   35   36  101  102
CONECT   36   37   37  103
CONECT   37   38  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42  113  114  115
CONECT   43   44  116  117
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  118
CONECT   48   49
CONECT   49   50  119  120
CONECT   50   51  121  122
CONECT   51   52  123
CONECT   52  124  125  126
END

HMDB0113174
     RDKit          3D
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))
126125  0  0  0  0  0  0  0  0999 V2000
    3.5985   -0.0405   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -0.8382   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445   -1.9569   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -2.1168   -2.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -1.2023   -3.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -1.9081   -5.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   -1.9863   -5.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -1.4579   -5.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -0.6370   -4.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -0.9976   -3.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   -2.2918   -3.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -2.3497   -3.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -1.8043   -2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998   -0.3249   -2.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037   -0.0655   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8987    1.3284   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028    2.0912   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    2.4552   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    2.4887   -2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    2.7910   -0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857    3.1524   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    2.2426   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    2.0839    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    1.5462    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    1.1426    1.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    1.4305    2.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    0.0352    2.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -0.9990    2.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -2.4162    2.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -3.3601    2.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -4.8014    2.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -5.2301    1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -6.6516    1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -7.1579    2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -6.3774    2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -6.6340    3.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -5.7369    4.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -4.2986    4.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -3.4974    4.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -2.0220    4.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -1.2325    4.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    0.2415    4.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    4.5822   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854    4.7400    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    6.3159    0.8378 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0955    6.4225    2.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    7.4539    0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    6.5068    0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    7.4896    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    7.6965    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    6.4665    0.9251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    6.5325    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    0.9657   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.1289   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -0.5375    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -1.2302   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.1299   -2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -2.7012   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -3.0112   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -0.5398   -3.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -0.4947   -3.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -2.4179   -5.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -2.5736   -6.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -0.7708   -6.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -2.2261   -5.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    0.4033   -4.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -0.2432   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.8597   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -3.0111   -4.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -3.4738   -3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060   -1.9815   -4.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533   -2.3785   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -1.9843   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715    0.2357   -3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -0.0215   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6458   -0.4415   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5824   -0.6769   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3136    1.9375   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7906    1.3892   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2852    3.0502    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4972    1.5875    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337    3.1321   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    1.2562   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    2.6500   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    1.6243    3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    2.2063    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -0.0952    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.0322    3.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -0.7997    3.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -0.9207    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -2.5541    3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -2.5828    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052   -3.0383    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -3.1748    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -4.9508    3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -5.4359    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -5.0256    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -4.5695    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -7.3423    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -8.2561    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -5.3229    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -6.8282    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -7.6766    3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -6.0394    5.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -3.9843    3.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -3.9632    5.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148   -3.8053    3.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -3.6915    5.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   -1.6724    5.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -1.7621    3.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255   -1.4435    5.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600   -1.5826    3.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.4248    4.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    0.6586    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    0.8133    5.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    4.7682   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    5.2670   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    7.9250    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    7.2025    2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    8.4501    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    8.4555    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    8.0696   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434    6.0981    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    6.8375   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944    5.4890    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    7.1303    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Linoleoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoethanolamine-N-monomethyl	HMDB
PE-nme(18:2/18:3)	HMDB
PE-nme(18:2n6/18:3n3)	HMDB
PE-nme(18:2W6/18:3W3)	HMDB
PE-nme(36:5)	HMDB
MMPE(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))	HMDB
MMPE(18:2/18:3)	HMDB
MMPE(18:2n6/18:3n3)	HMDB
MMPE(18:2W6/18:3W3)	HMDB
MMPE(36:5)	HMDB
Monomethylphosphatidylethanolamine	HMDB
N-Monomethylphosphatidylethanolamine	HMDB
Phosphatidyl-N-methylethanolamine	HMDB
[2-(Methylamino)ethoxy]({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy})phosphinate	HMDB
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))	SMPDB

Chemical Formula

C₄₂H₇₄NO₈P

Average Molecular Weight

752.027

Monoisotopic Molecular Weight

751.515205345

IUPAC Name

[2-(methylamino)ethoxy]({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy})phosphinic acid

Traditional Name

2-(methylamino)ethoxy(2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C42H74NO8P/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/h7,9,12-15,18-21,40,43H,4-6,8,10-11,16-17,22-39H2,1-3H3,(H,46,47)/b9-7-,14-12-,15-13-,20-18-,21-19-

InChI Key

KYXYBQAUBKOSPJ-GALLOHHZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Phosphatidylethanolamines

Alternative Parents

Substituents

Diacylglycero-3-phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Fatty acyl
Phosphoric acid ester
Alkyl phosphate
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Secondary aliphatic amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Organic nitrogen compound
Carbonyl group
Organic salt
Organic zwitterion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	8.32	ALOGPS
logP	10.64	ChemAxon
logS	-7.1	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	39	ChemAxon
Refractivity	219.77 m³·mol⁻¹	ChemAxon
Polarizability	90.05 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]+	290.892	31661259
DarkChem	[M-H]-	277.651	31661259
DeepCCS	[M+H]+	275.91	30932474
DeepCCS	[M-H]-	273.514	30932474
DeepCCS	[M-2H]-	306.438	30932474
DeepCCS	[M+Na]+	281.822	30932474
AllCCS	[M+H]+	279.6	32859911
AllCCS	[M+H-H2O]+	279.4	32859911
AllCCS	[M+NH4]+	279.7	32859911
AllCCS	[M+Na]+	279.8	32859911
AllCCS	[M-H]-	263.4	32859911
AllCCS	[M+Na-2H]-	270.4	32859911
AllCCS	[M+HCOO]-	278.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.47 minutes	32390414
Predicted by Siyang on May 30, 2022	29.3509 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4949.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	253.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	315.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	226.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1056.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1631.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	941.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	341.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3164.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1130.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2672.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1172.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	688.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	234.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	442.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))	[H]C(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC	5160.7	Standard polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))	[H]C(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC	4728.4	Standard non polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))	[H]C(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC	5186.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCCNC)O[Si](C)(C)C	5212.6	Semi standard non polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCCNC)O[Si](C)(C)C	4797.5	Standard non polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCCNC)O[Si](C)(C)C	5317.7	Standard polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),1TMS,isomer #2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C	5378.7	Semi standard non polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),1TMS,isomer #2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C	4696.9	Standard non polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),1TMS,isomer #2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C	6016.8	Standard polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),2TMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C	5357.3	Semi standard non polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),2TMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C	4658.5	Standard non polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),2TMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C	5147.2	Standard polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),1TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C	5420.7	Semi standard non polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),1TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C	4833.3	Standard non polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),1TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C	5345.2	Standard polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),1TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C	5590.9	Semi standard non polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),1TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C	4788.0	Standard non polar	33892256
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)),1TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C	5976.2	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(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 10V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 20V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 40V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 10V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 20V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 40V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 10V, Positive-QTOF	splash10-0udi-4100019800-dfc3088c4ae95a66a7ab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 20V, Positive-QTOF	splash10-0a4i-6100029100-45379a5dfd8a114031fc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 40V, Positive-QTOF	splash10-0a4i-4920000000-7f07089934d7434527ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 10V, Negative-QTOF	splash10-0udi-1400001900-a245ef69ffffe0cef525	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 20V, Negative-QTOF	splash10-004i-4491510100-175254c5a912dbea7de4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) 40V, Negative-QTOF	splash10-0fb9-9720100000-1fc909b9e4bf28600dec	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))		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

FDB095579

KNApSAcK ID

Not Available

Chemspider ID

74850046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25243955

PDB ID

Not Available

ChEBI ID

171207

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Jean E. Vance (2008). Thematic Review Series: Glycerolipids. Phosphatidylserine and phosphatidylethanolamine in mammalian cells: two metabolically related aminophospholipids. The Journal of Lipid Research, 49, 1377-1387..

Showing metabocard for PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) (HMDB0113174)

MOL for HMDB0113174 (PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

3D MOL for HMDB0113174 (PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

3D SDF for HMDB0113174 (PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

3D-SDF for HMDB0113174 (PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

PDB for HMDB0113174 (PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

3D PDB for HMDB0113174 (PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

SMILES for HMDB0113174 (PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

INCHI for HMDB0113174 (PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

Structure for HMDB0113174 (PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

3D Structure for HMDB0113174 (PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra