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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 23:16:44 UTC

Update Date

2022-11-30 19:25:03 UTC

HMDB ID

HMDB0113509

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE-NMe(22:0/14:1(9Z))

Description

PE-NMe(22:0/14:1(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(22:0/14:1(9Z)), in particular, consists of one chain of behenic acid at the C-1 position and one chain of myristoleic 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(22:0/14:1(9Z))
  Mrv1652309161700012D          

 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
   20.5090   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7948   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0807   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3666   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6525   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9383   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2242   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5101   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7960   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0819   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3678   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6537   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9396   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
   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
  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 39  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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 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  1  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  2  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

HMDB0113509
     RDKit          3D
PE-NMe(22:0/14:1(9Z))
134133  0  0  0  0  0  0  0  0999 V2000
  -12.8599    3.2481   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7268    1.8294   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9272    1.5186    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8953    0.1527    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7458   -0.0525    2.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8670   -1.0231    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8448   -2.0679    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6047   -2.1290    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3984   -0.8563   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1420   -0.9217   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9714    0.3949   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7786    1.5763   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326    1.5420   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535    1.5387   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5019    1.5830   -2.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    1.4915   -0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    1.5038   -1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    2.6607   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    2.7928   -0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    2.1302   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    1.3247   -1.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    2.4723    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834    1.9086    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    0.4485    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.3445    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -0.0902    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    1.1948    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    1.4644    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    0.4457    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057    0.2467    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116    1.4360    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5798    2.1720    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8122    1.5576    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6488    0.4646   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9971   -0.0577   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7329    1.0151   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9672    0.6393   -2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1669    0.1269   -1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1490   -1.1302   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6342   -1.3934   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7231   -2.6562    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1266   -2.9808    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884    0.1758   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253   -0.8745   -1.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -2.3701   -1.6950 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0106   -3.2617   -2.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -2.2603   -1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -3.1496   -0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -2.5024    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -3.3262    2.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387   -3.4812    2.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321   -4.2948    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0697    3.9169    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8868    3.4764   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6978    3.2277   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6271    1.1315   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8025    1.8532    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8333    1.6159    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0440    2.3076    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8424    0.0451    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9515   -0.5823    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5995    0.6419    3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0503   -1.0449    2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8566   -3.0582    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7468   -2.1133    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7095   -2.9605   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7003   -2.3779    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3477    0.0324    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2800   -0.7301   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2562   -1.1995   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3086   -1.7014   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2595    0.2255   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9672    0.5555   -2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6518    1.7597   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6094    2.4724   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720    0.6147    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5378    2.3859    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564    1.5275   -2.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    2.6609   -2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567    3.6482   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    3.5764    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    2.1387    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    2.3860    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    2.3039    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    0.0972    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    0.1000    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.4390    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -0.3340    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -0.1000   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -0.9649    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    1.0052    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    2.0913    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173    1.6659   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    2.4418    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   -0.5558   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8296    0.5972   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319   -0.0084    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5440   -0.6437    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669    1.0761    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8473    2.1398    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551    2.7551    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9406    3.0412    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3828    2.4233    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4491    1.2285    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1114    0.8825   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466   -0.4096   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7691   -0.8735   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5553   -0.5035   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0253    1.4267   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9334    1.8471   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

PE-NMe(22:0/14:1(9Z))
  Mrv1652309161700012D          

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 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0113509

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-24-15-13-11-9-7-5-2/h11,13,40,43H,4-10,12,14-39H2,1-3H3,(H,46,47)/b13-11-

> <INCHI_KEY>
BPNWVGQQYBXFPF-QBFSEMIESA-N

> <FORMULA>
C42H82NO8P

> <MOLECULAR_WEIGHT>
760.091

> <EXACT_MASS>
759.577805602

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
95.34604509702582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(docosanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
9.16

> <JCHEM_LOGP>
12.090950510773894

> <ALOGPS_LOGS>
-7.28

> <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>
215.29910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(docosanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0113509
     RDKit          3D
PE-NMe(22:0/14:1(9Z))
134133  0  0  0  0  0  0  0  0999 V2000
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   12.6362   -0.0496   -3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2763    1.5819   -3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7116   -4.8874    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe(22:0/14:1(9Z))                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-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      42.282  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      38.283  20.619   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.950  21.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.617  20.619   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.284  21.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.951  20.619   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.618  21.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.285  20.619   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.952  21.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.619  20.619   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.286  21.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.953  20.619   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.620  21.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.287  20.619   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      53.731  16.940   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      53.731  15.500   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      52.398  17.711   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      51.065  16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      49.732  17.711   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      48.399  16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.066  17.711   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      45.733  16.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      44.400  17.711   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.067  16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      41.527  16.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      40.194  17.711   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      38.861  16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.528  17.711   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      36.195  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   39                                                       
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   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   15   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   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    HMDB0113509
HETATM    1  C1  UNL     1     -12.860   3.248  -0.656  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.727   1.829  -0.082  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.927   1.519   0.757  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.895   0.153   1.375  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.746  -0.052   2.254  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.867  -1.023   2.110  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.845  -2.068   1.086  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.605  -2.129   0.247  1.00  0.00           C  
HETATM    9  C9  UNL     1     -10.398  -0.856  -0.492  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.142  -0.922  -1.347  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.971   0.395  -2.084  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.779   1.576  -1.208  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.533   1.542  -0.345  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.354   1.539  -1.265  1.00  0.00           C  
HETATM   15  O1  UNL     1      -6.502   1.583  -2.519  1.00  0.00           O  
HETATM   16  O2  UNL     1      -5.031   1.491  -0.827  1.00  0.00           O  
HETATM   17  C15 UNL     1      -3.969   1.504  -1.786  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.068   2.661  -1.614  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.288   2.793  -0.490  1.00  0.00           O  
HETATM   20  C17 UNL     1      -1.117   2.130  -0.172  1.00  0.00           C  
HETATM   21  O4  UNL     1      -0.684   1.325  -1.003  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.517   2.472   1.130  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.883   1.909   1.345  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.861   0.448   1.333  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.092  -0.344   1.594  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.282  -0.090   0.757  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.975   1.195   1.071  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.095   1.464   0.108  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.152   0.446   0.041  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.906   0.247   1.305  1.00  0.00           C  
HETATM   31  C27 UNL     1       7.612   1.436   1.834  1.00  0.00           C  
HETATM   32  C28 UNL     1       8.580   2.172   1.029  1.00  0.00           C  
HETATM   33  C29 UNL     1       9.812   1.558   0.492  1.00  0.00           C  
HETATM   34  C30 UNL     1       9.649   0.465  -0.472  1.00  0.00           C  
HETATM   35  C31 UNL     1      10.997  -0.058  -1.012  1.00  0.00           C  
HETATM   36  C32 UNL     1      11.733   1.015  -1.728  1.00  0.00           C  
HETATM   37  C33 UNL     1      12.967   0.639  -2.414  1.00  0.00           C  
HETATM   38  C34 UNL     1      14.167   0.127  -1.765  1.00  0.00           C  
HETATM   39  C35 UNL     1      14.149  -1.130  -0.982  1.00  0.00           C  
HETATM   40  C36 UNL     1      15.634  -1.393  -0.575  1.00  0.00           C  
HETATM   41  C37 UNL     1      15.723  -2.656   0.219  1.00  0.00           C  
HETATM   42  C38 UNL     1      17.127  -2.981   0.641  1.00  0.00           C  
HETATM   43  C39 UNL     1      -3.288   0.176  -1.630  1.00  0.00           C  
HETATM   44  O5  UNL     1      -4.225  -0.874  -1.877  1.00  0.00           O  
HETATM   45  P1  UNL     1      -3.503  -2.370  -1.695  1.00  0.00           P  
HETATM   46  O6  UNL     1      -4.011  -3.262  -2.833  1.00  0.00           O  
HETATM   47  O7  UNL     1      -1.817  -2.260  -1.917  1.00  0.00           O  
HETATM   48  O8  UNL     1      -3.884  -3.150  -0.266  1.00  0.00           O  
HETATM   49  C40 UNL     1      -3.496  -2.502   0.879  1.00  0.00           C  
HETATM   50  C41 UNL     1      -3.902  -3.326   2.076  1.00  0.00           C  
HETATM   51  N1  UNL     1      -5.339  -3.481   2.056  1.00  0.00           N  
HETATM   52  C42 UNL     1      -5.832  -4.295   0.991  1.00  0.00           C  
HETATM   53  H1  UNL     1     -13.070   3.917   0.209  1.00  0.00           H  
HETATM   54  H2  UNL     1     -11.887   3.476  -1.135  1.00  0.00           H  
HETATM   55  H3  UNL     1     -13.698   3.228  -1.355  1.00  0.00           H  
HETATM   56  H4  UNL     1     -12.627   1.132  -0.935  1.00  0.00           H  
HETATM   57  H5  UNL     1     -11.803   1.853   0.524  1.00  0.00           H  
HETATM   58  H6  UNL     1     -14.833   1.616   0.112  1.00  0.00           H  
HETATM   59  H7  UNL     1     -14.044   2.308   1.548  1.00  0.00           H  
HETATM   60  H8  UNL     1     -14.842   0.045   1.991  1.00  0.00           H  
HETATM   61  H9  UNL     1     -13.952  -0.582   0.543  1.00  0.00           H  
HETATM   62  H10 UNL     1     -12.600   0.642   3.088  1.00  0.00           H  
HETATM   63  H11 UNL     1     -11.050  -1.045   2.858  1.00  0.00           H  
HETATM   64  H12 UNL     1     -11.857  -3.058   1.653  1.00  0.00           H  
HETATM   65  H13 UNL     1     -12.747  -2.113   0.439  1.00  0.00           H  
HETATM   66  H14 UNL     1     -10.709  -2.961  -0.501  1.00  0.00           H  
HETATM   67  H15 UNL     1      -9.700  -2.378   0.841  1.00  0.00           H  
HETATM   68  H16 UNL     1     -10.348   0.032   0.123  1.00  0.00           H  
HETATM   69  H17 UNL     1     -11.280  -0.730  -1.199  1.00  0.00           H  
HETATM   70  H18 UNL     1      -8.256  -1.199  -0.766  1.00  0.00           H  
HETATM   71  H19 UNL     1      -9.309  -1.701  -2.118  1.00  0.00           H  
HETATM   72  H20 UNL     1      -8.260   0.225  -2.881  1.00  0.00           H  
HETATM   73  H21 UNL     1      -9.967   0.556  -2.612  1.00  0.00           H  
HETATM   74  H22 UNL     1      -9.652   1.760  -0.563  1.00  0.00           H  
HETATM   75  H23 UNL     1      -8.609   2.472  -1.889  1.00  0.00           H  
HETATM   76  H24 UNL     1      -7.572   0.615   0.258  1.00  0.00           H  
HETATM   77  H25 UNL     1      -7.538   2.386   0.355  1.00  0.00           H  
HETATM   78  H26 UNL     1      -4.456   1.527  -2.803  1.00  0.00           H  
HETATM   79  H27 UNL     1      -2.388   2.661  -2.538  1.00  0.00           H  
HETATM   80  H28 UNL     1      -3.657   3.648  -1.677  1.00  0.00           H  
HETATM   81  H29 UNL     1      -0.436   3.576   1.195  1.00  0.00           H  
HETATM   82  H30 UNL     1      -1.156   2.139   1.985  1.00  0.00           H  
HETATM   83  H31 UNL     1       1.273   2.386   2.256  1.00  0.00           H  
HETATM   84  H32 UNL     1       1.469   2.304   0.445  1.00  0.00           H  
HETATM   85  H33 UNL     1       0.085   0.097   2.100  1.00  0.00           H  
HETATM   86  H34 UNL     1       0.500   0.100   0.326  1.00  0.00           H  
HETATM   87  H35 UNL     1       1.785  -1.439   1.423  1.00  0.00           H  
HETATM   88  H36 UNL     1       2.354  -0.334   2.697  1.00  0.00           H  
HETATM   89  H37 UNL     1       2.984  -0.100  -0.344  1.00  0.00           H  
HETATM   90  H38 UNL     1       4.007  -0.965   0.811  1.00  0.00           H  
HETATM   91  H39 UNL     1       4.455   1.005   2.115  1.00  0.00           H  
HETATM   92  H40 UNL     1       3.377   2.091   1.190  1.00  0.00           H  
HETATM   93  H41 UNL     1       4.617   1.666  -0.895  1.00  0.00           H  
HETATM   94  H42 UNL     1       5.568   2.442   0.445  1.00  0.00           H  
HETATM   95  H43 UNL     1       5.670  -0.556  -0.210  1.00  0.00           H  
HETATM   96  H44 UNL     1       6.830   0.597  -0.844  1.00  0.00           H  
HETATM   97  H45 UNL     1       6.132  -0.008   2.137  1.00  0.00           H  
HETATM   98  H46 UNL     1       7.544  -0.644   1.336  1.00  0.00           H  
HETATM   99  H47 UNL     1       8.167   1.076   2.769  1.00  0.00           H  
HETATM  100  H48 UNL     1       6.847   2.140   2.322  1.00  0.00           H  
HETATM  101  H49 UNL     1       8.055   2.755   0.192  1.00  0.00           H  
HETATM  102  H50 UNL     1       8.941   3.041   1.682  1.00  0.00           H  
HETATM  103  H51 UNL     1      10.383   2.423   0.010  1.00  0.00           H  
HETATM  104  H52 UNL     1      10.449   1.229   1.370  1.00  0.00           H  
HETATM  105  H53 UNL     1       9.111   0.883  -1.384  1.00  0.00           H  
HETATM  106  H54 UNL     1       9.147  -0.410  -0.076  1.00  0.00           H  
HETATM  107  H55 UNL     1      10.769  -0.874  -1.754  1.00  0.00           H  
HETATM  108  H56 UNL     1      11.555  -0.504  -0.199  1.00  0.00           H  
HETATM  109  H57 UNL     1      11.025   1.427  -2.503  1.00  0.00           H  
HETATM  110  H58 UNL     1      11.933   1.847  -0.966  1.00  0.00           H  
HETATM  111  H59 UNL     1      12.636  -0.050  -3.282  1.00  0.00           H  
HETATM  112  H60 UNL     1      13.276   1.582  -3.026  1.00  0.00           H  
HETATM  113  H61 UNL     1      14.599   0.974  -1.117  1.00  0.00           H  
HETATM  114  H62 UNL     1      15.002   0.019  -2.542  1.00  0.00           H  
HETATM  115  H63 UNL     1      13.655  -1.009   0.025  1.00  0.00           H  
HETATM  116  H64 UNL     1      13.751  -2.001  -1.515  1.00  0.00           H  
HETATM  117  H65 UNL     1      15.980  -0.539   0.019  1.00  0.00           H  
HETATM  118  H66 UNL     1      16.194  -1.428  -1.511  1.00  0.00           H  
HETATM  119  H67 UNL     1      15.278  -3.481  -0.376  1.00  0.00           H  
HETATM  120  H68 UNL     1      15.129  -2.540   1.174  1.00  0.00           H  
HETATM  121  H69 UNL     1      17.307  -2.902   1.714  1.00  0.00           H  
HETATM  122  H70 UNL     1      17.799  -2.252   0.114  1.00  0.00           H  
HETATM  123  H71 UNL     1      17.415  -3.976   0.250  1.00  0.00           H  
HETATM  124  H72 UNL     1      -2.511   0.001  -2.381  1.00  0.00           H  
HETATM  125  H73 UNL     1      -2.908  -0.034  -0.632  1.00  0.00           H  
HETATM  126  H74 UNL     1      -1.343  -2.021  -1.088  1.00  0.00           H  
HETATM  127  H75 UNL     1      -4.112  -1.560   0.933  1.00  0.00           H  
HETATM  128  H76 UNL     1      -2.412  -2.264   0.901  1.00  0.00           H  
HETATM  129  H77 UNL     1      -3.412  -4.327   2.085  1.00  0.00           H  
HETATM  130  H78 UNL     1      -3.643  -2.750   2.996  1.00  0.00           H  
HETATM  131  H79 UNL     1      -5.857  -2.622   2.246  1.00  0.00           H  
HETATM  132  H80 UNL     1      -4.997  -4.960   0.673  1.00  0.00           H  
HETATM  133  H81 UNL     1      -6.120  -3.689   0.125  1.00  0.00           H  
HETATM  134  H82 UNL     1      -6.712  -4.887   1.341  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    6   62
CONECT    6    7   63
CONECT    7    8   64   65
CONECT    8    9   66   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   43   78
CONECT   18   19   79   80
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   81   82
CONECT   23   24   83   84
CONECT   24   25   85   86
CONECT   25   26   87   88
CONECT   26   27   89   90
CONECT   27   28   91   92
CONECT   28   29   93   94
CONECT   29   30   95   96
CONECT   30   31   97   98
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33   34  103  104
CONECT   34   35  105  106
CONECT   35   36  107  108
CONECT   36   37  109  110
CONECT   37   38  111  112
CONECT   38   39  113  114
CONECT   39   40  115  116
CONECT   40   41  117  118
CONECT   41   42  119  120
CONECT   42  121  122  123
CONECT   43   44  124  125
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  126
CONECT   48   49
CONECT   49   50  127  128
CONECT   50   51  129  130
CONECT   51   52  131
CONECT   52  132  133  134
END

HMDB0113509
     RDKit          3D
PE-NMe(22:0/14:1(9Z))
134133  0  0  0  0  0  0  0  0999 V2000
  -12.8599    3.2481   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7268    1.8294   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9272    1.5186    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8953    0.1527    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7458   -0.0525    2.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8670   -1.0231    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8448   -2.0679    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6047   -2.1290    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3984   -0.8563   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1420   -0.9217   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9714    0.3949   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7786    1.5763   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326    1.5420   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535    1.5387   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5019    1.5830   -2.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    1.4915   -0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    1.5038   -1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    2.6607   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    2.7928   -0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    2.1302   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    1.3247   -1.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    2.4723    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834    1.9086    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    0.4485    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.3445    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -0.0902    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    1.1948    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    1.4644    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    0.4457    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057    0.2467    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116    1.4360    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5798    2.1720    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8122    1.5576    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6488    0.4646   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9971   -0.0577   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7329    1.0151   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9672    0.6393   -2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1669    0.1269   -1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1490   -1.1302   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6342   -1.3934   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7231   -2.6562    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1266   -2.9808    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884    0.1758   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253   -0.8745   -1.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -2.3701   -1.6950 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0106   -3.2617   -2.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -2.2603   -1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -3.1496   -0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -2.5024    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -3.3262    2.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387   -3.4812    2.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321   -4.2948    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0697    3.9169    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8868    3.4764   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6978    3.2277   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6271    1.1315   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8025    1.8532    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8333    1.6159    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0440    2.3076    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8424    0.0451    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9515   -0.5823    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5995    0.6419    3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0503   -1.0449    2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8566   -3.0582    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7468   -2.1133    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7095   -2.9605   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7003   -2.3779    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3477    0.0324    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2800   -0.7301   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2595    0.2255   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1294   -2.5402    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6433   -2.7504    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1200   -3.6888    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7116   -4.8874    1.3412 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-behenoyl-2-myristoleoyl-sn-glycero-3-phosphoethanolamine-N-monomethyl	SMPDB, HMDB
PE-NMe(22:0/14:1)	SMPDB, HMDB
PE-NMe(22:0/14:1n5)	SMPDB, HMDB
PE-NMe(22:0/14:1w5)	SMPDB, HMDB
PE-NMe(36:1)	SMPDB, HMDB
MMPE(22:0/14:1(9Z))	SMPDB, HMDB
MMPE(22:0/14:1)	SMPDB, HMDB
MMPE(22:0/14:1n5)	SMPDB, HMDB
MMPE(22:0/14:1w5)	SMPDB, HMDB
MMPE(36:1)	SMPDB, HMDB
monomethylphosphatidylethanolamine	SMPDB, HMDB
N-monomethylphosphatidylethanolamine	SMPDB, HMDB
phosphatidyl-N-methylethanolamine	SMPDB, HMDB
PE-NMe(22:0/14:1(9Z))	SMPDB
[3-(Docosanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propoxy][2-(methylamino)ethoxy]phosphinate	Generator, HMDB

Chemical Formula

C₄₂H₈₂NO₈P

Average Molecular Weight

760.091

Monoisotopic Molecular Weight

759.577805602

IUPAC Name

[3-(docosanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid

Traditional Name

3-(docosanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C42H82NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-24-15-13-11-9-7-5-2/h11,13,40,43H,4-10,12,14-39H2,1-3H3,(H,46,47)/b13-11-

InChI Key

BPNWVGQQYBXFPF-QBFSEMIESA-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(22:0/14:1(9Z)) (PathBank: SMP0014796)

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	9.16	ALOGPS
logP	12.09	ChemAxon
logS	-7.3	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	43	ChemAxon
Refractivity	215.3 m³·mol⁻¹	ChemAxon
Polarizability	95.35 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]+	290.304	31661259
DarkChem	[M-H]-	276.878	31661259
DeepCCS	[M+H]+	278.022	30932474
DeepCCS	[M-H]-	275.664	30932474
DeepCCS	[M-2H]-	308.549	30932474
DeepCCS	[M+Na]+	284.842	30932474
AllCCS	[M+H]+	285.9	32859911
AllCCS	[M+H-H2O]+	285.7	32859911
AllCCS	[M+NH4]+	286.0	32859911
AllCCS	[M+Na]+	286.0	32859911
AllCCS	[M-H]-	278.0	32859911
AllCCS	[M+Na-2H]-	284.3	32859911
AllCCS	[M+HCOO]-	291.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(22:0/14:1(9Z))	[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/CCCC	4692.6	Standard polar	33892256
PE-NMe(22:0/14:1(9Z))	[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/CCCC	4756.8	Standard non polar	33892256
PE-NMe(22:0/14:1(9Z))	[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/CCCC	5244.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(22:0/14:1(9Z)),1TMS,isomer #1	CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(OCCNC)O[Si](C)(C)C	5096.0	Semi standard non polar	33892256
PE-NMe(22:0/14:1(9Z)),1TMS,isomer #1	CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(OCCNC)O[Si](C)(C)C	4949.4	Standard non polar	33892256
PE-NMe(22:0/14:1(9Z)),1TMS,isomer #1	CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(OCCNC)O[Si](C)(C)C	5786.5	Standard polar	33892256
PE-NMe(22:0/14:1(9Z)),1TMS,isomer #2	CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C	5414.0	Semi standard non polar	33892256
PE-NMe(22:0/14:1(9Z)),1TMS,isomer #2	CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C	4760.3	Standard non polar	33892256
PE-NMe(22:0/14:1(9Z)),1TMS,isomer #2	CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C	6539.5	Standard polar	33892256
PE-NMe(22:0/14:1(9Z)),1TBDMS,isomer #1	CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C	5389.2	Semi standard non polar	33892256
PE-NMe(22:0/14:1(9Z)),1TBDMS,isomer #1	CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C	4977.0	Standard non polar	33892256
PE-NMe(22:0/14:1(9Z)),1TBDMS,isomer #1	CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C	5783.6	Standard polar	33892256
PE-NMe(22:0/14:1(9Z)),1TBDMS,isomer #2	CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C	5694.9	Semi standard non polar	33892256
PE-NMe(22:0/14:1(9Z)),1TBDMS,isomer #2	CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C	4821.4	Standard non polar	33892256
PE-NMe(22:0/14:1(9Z)),1TBDMS,isomer #2	CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C	6467.5	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(22:0/14:1(9Z)) 10V, Positive-QTOF	splash10-03di-3100003900-8040d98940781c2a9097	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(22:0/14:1(9Z)) 20V, Positive-QTOF	splash10-0a4i-9100028500-96f431c62f8f58989f4b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(22:0/14:1(9Z)) 40V, Positive-QTOF	splash10-0a4i-6920000000-9b4e7ea5cdb67af544ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(22:0/14:1(9Z)) 10V, Negative-QTOF	splash10-0pb9-1300000900-886c1b4b7c2c55bb7e76	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(22:0/14:1(9Z)) 20V, Negative-QTOF	splash10-0kei-5944150400-b1e68fb55073d98b09ba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(22:0/14:1(9Z)) 40V, Negative-QTOF	splash10-0fb9-9621000000-bedf4f68bd2065014a9d	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(22:0/14:1(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

131820621

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(22:0/14:1(9Z)) (HMDB0113509)

MOL for HMDB0113509 (PE-NMe(22:0/14:1(9Z)))

3D MOL for HMDB0113509 (PE-NMe(22:0/14:1(9Z)))

3D SDF for HMDB0113509 (PE-NMe(22:0/14:1(9Z)))

3D-SDF for HMDB0113509 (PE-NMe(22:0/14:1(9Z)))

PDB for HMDB0113509 (PE-NMe(22:0/14:1(9Z)))

3D PDB for HMDB0113509 (PE-NMe(22:0/14:1(9Z)))

SMILES for HMDB0113509 (PE-NMe(22:0/14:1(9Z)))

INCHI for HMDB0113509 (PE-NMe(22:0/14:1(9Z)))

Structure for HMDB0113509 (PE-NMe(22:0/14:1(9Z)))

3D Structure for HMDB0113509 (PE-NMe(22:0/14:1(9Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra