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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:07:29 UTC

Update Date

2021-09-26 23:10:18 UTC

HMDB ID

HMDB0255478

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine

Description

Based on a literature review very few articles have been published on 1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-l-serine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112117072D          

 55 56  0  0  0  0            999 V2000
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.1789  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2626  -14.8320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4421  -14.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1066  -14.1645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  9  8  1  4  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 25 27  1  0  0  0  0
 25 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  2  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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  2  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  2  0  0  0  0
 44 52  1  0  0  0  0
 48 52  1  0  0  0  0
 47 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  CHG  2  53   1  55  -1
M  END

HMDB0255478
     RDKit          3D
1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3...
113114  0  0  0  0  0  0  0  0999 V2000
   14.7227    1.1815    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7214    0.4081    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1022   -0.6188    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994   -1.4563    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9747   -0.6246    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9547   -1.5101   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8059   -0.6752   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231   -1.6205   -1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607   -0.9102   -2.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698   -1.0817   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -2.0415   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -3.1427   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -2.8817   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -2.1479   -2.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -2.0796   -3.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -1.4043   -2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -0.0006   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    0.6681   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    1.7200   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320    0.1871    0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.6162    1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    0.6737    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.3695    3.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    1.3931    2.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378    2.0632    4.0608 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9373    2.7275    5.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    0.7692    4.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454    3.1856    3.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0034    4.3664    4.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0116    5.3409    3.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9734    6.5468    4.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818    5.6724    2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2772    6.8597    1.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859    4.7614    1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.5747    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    1.3285    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    0.2685    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    2.3415   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    2.1453   -1.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688    0.8348   -2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713    0.6868   -2.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0865    0.7987   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8870   -0.2129   -0.6900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2168   -1.5593   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8626   -1.9922   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1692   -3.3378   -2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8404   -4.2936   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1450   -5.6740   -1.4945 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.3914   -6.5111   -1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2691   -6.0141   -2.1897 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.1899   -3.8529   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7423   -4.5024    0.8863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1968   -3.6161    1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732   -2.4301    1.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8891   -2.5337   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2903    1.8734    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542    0.4184    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1297    1.7368    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2846   -0.1366   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9716    1.0912    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798   -0.0583    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8948   -1.3053    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6859   -2.2584    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5637   -2.0301   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3945    0.1010   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4805   -0.0933    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6006   -2.3102    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961   -1.9959   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046   -0.1799   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2038    0.0738   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050   -2.1353   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5705   -2.3923   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -0.1275   -2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.3959   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -1.4278   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -2.4455   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -3.8356   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -3.8753   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -3.8762   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8104   -1.1491   -2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -2.7037   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -3.1368   -3.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -1.6022   -4.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -1.3747   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -2.0197   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    0.5952   -2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    0.0416   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0474    2.3283    3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    0.3305    5.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3304    4.1471    5.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492    4.9113    4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0498    4.9587    3.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6526    7.2234    4.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    6.9977    4.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1104    3.9789    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    3.3614   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    2.3909   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2431    2.2984   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786    2.9729   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449   -0.0331   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794    0.7940   -3.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1560   -0.2501   -3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2373    1.5227   -3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0910    1.8201   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1033    0.6545   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918    0.0419    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1547   -1.2788   -2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6778   -3.6841   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 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  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 47 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 44  1  0
 55 51  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
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  5 66  1  0
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 13 80  1  0
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 16 86  1  0
 17 87  1  0
 17 88  1  0
 21 89  1  0
 21 90  1  0
 22 91  1  0
 23 92  1  0
 23 93  1  0
 27 94  1  0
 29 95  1  0
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 31 98  1  0
 31 99  1  0
 34100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 45112  1  0
 46113  1  0
M  CHG  2  48   1  50  -1
M  END


  Mrv1652309112117072D          

 55 56  0  0  0  0            999 V2000
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.1789  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2626  -14.8320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4421  -14.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1066  -14.1645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  9  8  1  4  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 25 27  1  0  0  0  0
 25 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  2  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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  2  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  2  0  0  0  0
 44 52  1  0  0  0  0
 48 52  1  0  0  0  0
 47 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  CHG  2  53   1  55  -1
M  END
> <DATABASE_ID>
HMDB0255478

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58N5O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-32(42)50-25-28(26-51-55(48,49)52-27-29(37)36(44)45)53-33(43)21-18-16-19-24-38-30-22-23-31(41(46)47)35-34(30)39-54-40-35/h9-10,22-23,28-29,38H,2-8,11-21,24-27,37H2,1H3,(H,44,45)(H,48,49)

> <INCHI_KEY>
KSMXNLSOKSIAMR-UHFFFAOYSA-N

> <FORMULA>
C36H58N5O13P

> <MOLECULAR_WEIGHT>
799.856

> <EXACT_MASS>
799.376873946

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
86.18040743298081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-({hydroxy[2-({6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}oxy)-3-(octadec-9-enoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
5.392963752879138

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1783969078836853

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680376866655047

> <JCHEM_PKA_STRONGEST_BASIC>
9.376600925207587

> <JCHEM_POLAR_SURFACE_AREA>
265.7699999999999

> <JCHEM_REFRACTIVITY>
203.45889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[hydroxy(2-({6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}oxy)-3-(octadec-9-enoyloxy)propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255478
     RDKit          3D
1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3...
113114  0  0  0  0  0  0  0  0999 V2000
   14.7227    1.1815    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7214    0.4081    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1022   -0.6188    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994   -1.4563    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9747   -0.6246    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9547   -1.5101   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8059   -0.6752   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231   -1.6205   -1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607   -0.9102   -2.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698   -1.0817   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -2.0415   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -3.1427   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -2.8817   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -2.1479   -2.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -2.0796   -3.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -1.4043   -2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -0.0006   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    0.6681   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    1.7200   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320    0.1871    0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.6162    1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    0.6737    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.3695    3.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    1.3931    2.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378    2.0632    4.0608 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9373    2.7275    5.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    0.7692    4.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454    3.1856    3.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0034    4.3664    4.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0116    5.3409    3.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9734    6.5468    4.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818    5.6724    2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2772    6.8597    1.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859    4.7614    1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.5747    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    1.3285    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    0.2685    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    2.3415   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    2.1453   -1.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688    0.8348   -2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713    0.6868   -2.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0865    0.7987   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8870   -0.2129   -0.6900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2168   -1.5593   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8626   -1.9922   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1692   -3.3378   -2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8404   -4.2936   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1450   -5.6740   -1.4945 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.3914   -6.5111   -1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2691   -6.0141   -2.1897 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.1899   -3.8529   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7423   -4.5024    0.8863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1968   -3.6161    1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732   -2.4301    1.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8891   -2.5337   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2903    1.8734    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542    0.4184    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1297    1.7368    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2846   -0.1366   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9716    1.0912    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798   -0.0583    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8948   -1.3053    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6859   -2.2584    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5637   -2.0301   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3945    0.1010   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4805   -0.0933    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6006   -2.3102    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961   -1.9959   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046   -0.1799   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2038    0.0738   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050   -2.1353   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5705   -2.3923   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -0.1275   -2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.3959   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -1.4278   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -2.4455   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -3.8356   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -3.8753   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -3.8762   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -2.3708   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -1.1491   -2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -2.7037   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -3.1368   -3.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -1.6022   -4.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -1.3747   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -2.0197   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    0.5952   -2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    0.0416   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    0.0126    2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    1.6691    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.2825    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155    0.6558    3.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    2.3283    3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    0.3305    5.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3304    4.1471    5.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492    4.9113    4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0498    4.9587    3.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6526    7.2234    4.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    6.9977    4.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1104    3.9789    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    3.3614   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    2.3909   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2431    2.2984   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786    2.9729   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449   -0.0331   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794    0.7940   -3.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1560   -0.2501   -3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2373    1.5227   -3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0910    1.8201   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1033    0.6545   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918    0.0419    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1547   -1.2788   -2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6778   -3.6841   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 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  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 47 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 44  1  0
 55 51  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  7 69  1  0
  7 70  1  0
  8 71  1  0
  8 72  1  0
  9 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 16 86  1  0
 17 87  1  0
 17 88  1  0
 21 89  1  0
 21 90  1  0
 22 91  1  0
 23 92  1  0
 23 93  1  0
 27 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 34100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 45112  1  0
 46113  1  0
M  CHG  2  48   1  50  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.673 -25.410   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      24.006 -23.100   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      28.007 -19.250   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      26.467 -19.250   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      29.547 -19.250   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      28.007 -17.710   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.341 -15.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      26.674 -15.400   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      28.007 -13.090   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      30.675 -14.630   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      28.007 -23.870   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      29.341 -21.560   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      37.343 -23.100   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      39.690 -27.686   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0      38.159 -27.847   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0      37.532 -26.440   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      42.678 -26.180   0.000  0.00  0.00           N+1
HETATM   54  O   UNK     0      44.011 -25.410   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      42.678 -27.720   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30                                                            
CONECT   35   22   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   44   48                                                  
CONECT   53   47   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

COMPND    HMDB0255478
HETATM    1  C1  UNL     1      14.723   1.181   1.454  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.721   0.408   0.600  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.102  -0.619   1.510  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.099  -1.456   0.797  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.975  -0.625   0.262  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.955  -1.510  -0.454  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.806  -0.675  -0.980  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.823  -1.620  -1.667  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.661  -0.910  -2.198  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.370  -1.082  -1.872  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.900  -2.042  -0.899  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.990  -3.143  -1.249  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.624  -2.882  -1.706  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.411  -2.148  -2.960  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.900  -2.080  -3.225  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.188  -1.404  -2.112  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.682  -0.001  -1.866  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.043   0.668  -0.724  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.685   1.720  -0.950  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.032   0.187   0.538  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.592   0.616   1.719  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.059   0.674   1.718  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.549   1.370   3.063  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.913   1.393   2.866  1.00  0.00           O  
HETATM   25  P1  UNL     1      -4.838   2.063   4.061  1.00  0.00           P  
HETATM   26  O4  UNL     1      -3.937   2.727   5.077  1.00  0.00           O  
HETATM   27  O5  UNL     1      -5.605   0.769   4.884  1.00  0.00           O  
HETATM   28  O6  UNL     1      -5.945   3.186   3.524  1.00  0.00           O  
HETATM   29  C22 UNL     1      -6.003   4.366   4.191  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.012   5.341   3.630  1.00  0.00           C  
HETATM   31  N1  UNL     1      -6.973   6.547   4.429  1.00  0.00           N  
HETATM   32  C24 UNL     1      -6.582   5.672   2.258  1.00  0.00           C  
HETATM   33  O7  UNL     1      -6.277   6.860   1.984  1.00  0.00           O  
HETATM   34  O8  UNL     1      -6.486   4.761   1.227  1.00  0.00           O  
HETATM   35  O9  UNL     1      -2.535   1.575   0.753  1.00  0.00           O  
HETATM   36  C25 UNL     1      -3.722   1.328   0.021  1.00  0.00           C  
HETATM   37  O10 UNL     1      -4.294   0.269   0.321  1.00  0.00           O  
HETATM   38  C26 UNL     1      -4.084   2.341  -0.952  1.00  0.00           C  
HETATM   39  C27 UNL     1      -5.465   2.145  -1.507  1.00  0.00           C  
HETATM   40  C28 UNL     1      -5.669   0.835  -2.198  1.00  0.00           C  
HETATM   41  C29 UNL     1      -7.071   0.687  -2.773  1.00  0.00           C  
HETATM   42  C30 UNL     1      -8.086   0.799  -1.696  1.00  0.00           C  
HETATM   43  N2  UNL     1      -7.887  -0.213  -0.690  1.00  0.00           N  
HETATM   44  C31 UNL     1      -8.217  -1.559  -0.963  1.00  0.00           C  
HETATM   45  C32 UNL     1      -8.863  -1.992  -2.088  1.00  0.00           C  
HETATM   46  C33 UNL     1      -9.169  -3.338  -2.269  1.00  0.00           C  
HETATM   47  C34 UNL     1      -8.840  -4.294  -1.328  1.00  0.00           C  
HETATM   48  N3  UNL     1      -9.145  -5.674  -1.494  1.00  0.00           N1+
HETATM   49  O11 UNL     1      -8.391  -6.511  -1.011  1.00  0.00           O  
HETATM   50  O12 UNL     1     -10.269  -6.014  -2.190  1.00  0.00           O1-
HETATM   51  C35 UNL     1      -8.190  -3.853  -0.193  1.00  0.00           C  
HETATM   52  N4  UNL     1      -7.742  -4.502   0.886  1.00  0.00           N  
HETATM   53  O13 UNL     1      -7.197  -3.616   1.677  1.00  0.00           O  
HETATM   54  N5  UNL     1      -7.273  -2.430   1.156  1.00  0.00           N  
HETATM   55  C36 UNL     1      -7.889  -2.534  -0.018  1.00  0.00           C  
HETATM   56  H1  UNL     1      15.290   1.873   0.806  1.00  0.00           H  
HETATM   57  H2  UNL     1      15.354   0.418   1.940  1.00  0.00           H  
HETATM   58  H3  UNL     1      14.130   1.737   2.209  1.00  0.00           H  
HETATM   59  H4  UNL     1      14.285  -0.137  -0.208  1.00  0.00           H  
HETATM   60  H5  UNL     1      12.972   1.091   0.198  1.00  0.00           H  
HETATM   61  H6  UNL     1      12.680  -0.058   2.371  1.00  0.00           H  
HETATM   62  H7  UNL     1      13.895  -1.305   1.922  1.00  0.00           H  
HETATM   63  H8  UNL     1      11.686  -2.258   1.471  1.00  0.00           H  
HETATM   64  H9  UNL     1      12.564  -2.030  -0.058  1.00  0.00           H  
HETATM   65  H10 UNL     1      11.394   0.101  -0.483  1.00  0.00           H  
HETATM   66  H11 UNL     1      10.481  -0.093   1.105  1.00  0.00           H  
HETATM   67  H12 UNL     1       9.601  -2.310   0.218  1.00  0.00           H  
HETATM   68  H13 UNL     1      10.496  -1.996  -1.292  1.00  0.00           H  
HETATM   69  H14 UNL     1       8.305  -0.180  -0.132  1.00  0.00           H  
HETATM   70  H15 UNL     1       9.204   0.074  -1.710  1.00  0.00           H  
HETATM   71  H16 UNL     1       8.405  -2.135  -2.478  1.00  0.00           H  
HETATM   72  H17 UNL     1       7.570  -2.392  -0.941  1.00  0.00           H  
HETATM   73  H18 UNL     1       6.854  -0.128  -2.967  1.00  0.00           H  
HETATM   74  H19 UNL     1       4.670  -0.396  -2.387  1.00  0.00           H  
HETATM   75  H20 UNL     1       4.381  -1.428  -0.054  1.00  0.00           H  
HETATM   76  H21 UNL     1       5.794  -2.446  -0.323  1.00  0.00           H  
HETATM   77  H22 UNL     1       4.493  -3.836  -2.027  1.00  0.00           H  
HETATM   78  H23 UNL     1       3.899  -3.875  -0.369  1.00  0.00           H  
HETATM   79  H24 UNL     1       2.039  -3.876  -1.741  1.00  0.00           H  
HETATM   80  H25 UNL     1       2.085  -2.371  -0.830  1.00  0.00           H  
HETATM   81  H26 UNL     1       2.810  -1.149  -2.938  1.00  0.00           H  
HETATM   82  H27 UNL     1       2.814  -2.704  -3.844  1.00  0.00           H  
HETATM   83  H28 UNL     1       0.512  -3.137  -3.288  1.00  0.00           H  
HETATM   84  H29 UNL     1       0.662  -1.602  -4.175  1.00  0.00           H  
HETATM   85  H30 UNL     1      -0.915  -1.375  -2.404  1.00  0.00           H  
HETATM   86  H31 UNL     1       0.181  -2.020  -1.193  1.00  0.00           H  
HETATM   87  H32 UNL     1       0.455   0.595  -2.771  1.00  0.00           H  
HETATM   88  H33 UNL     1       1.773   0.042  -1.705  1.00  0.00           H  
HETATM   89  H34 UNL     1      -0.175   0.013   2.577  1.00  0.00           H  
HETATM   90  H35 UNL     1      -0.207   1.669   1.890  1.00  0.00           H  
HETATM   91  H36 UNL     1      -2.612  -0.283   1.733  1.00  0.00           H  
HETATM   92  H37 UNL     1      -2.216   0.656   3.843  1.00  0.00           H  
HETATM   93  H38 UNL     1      -2.047   2.328   3.113  1.00  0.00           H  
HETATM   94  H39 UNL     1      -5.003   0.331   5.514  1.00  0.00           H  
HETATM   95  H40 UNL     1      -6.330   4.147   5.249  1.00  0.00           H  
HETATM   96  H41 UNL     1      -5.049   4.911   4.286  1.00  0.00           H  
HETATM   97  H42 UNL     1      -8.050   4.959   3.674  1.00  0.00           H  
HETATM   98  H43 UNL     1      -7.653   7.223   4.041  1.00  0.00           H  
HETATM   99  H44 UNL     1      -6.021   6.998   4.395  1.00  0.00           H  
HETATM  100  H45 UNL     1      -7.110   3.979   1.098  1.00  0.00           H  
HETATM  101  H46 UNL     1      -4.100   3.361  -0.456  1.00  0.00           H  
HETATM  102  H47 UNL     1      -3.384   2.391  -1.821  1.00  0.00           H  
HETATM  103  H48 UNL     1      -6.243   2.298  -0.706  1.00  0.00           H  
HETATM  104  H49 UNL     1      -5.679   2.973  -2.248  1.00  0.00           H  
HETATM  105  H50 UNL     1      -5.445  -0.033  -1.578  1.00  0.00           H  
HETATM  106  H51 UNL     1      -4.979   0.794  -3.084  1.00  0.00           H  
HETATM  107  H52 UNL     1      -7.156  -0.250  -3.329  1.00  0.00           H  
HETATM  108  H53 UNL     1      -7.237   1.523  -3.517  1.00  0.00           H  
HETATM  109  H54 UNL     1      -8.091   1.820  -1.230  1.00  0.00           H  
HETATM  110  H55 UNL     1      -9.103   0.655  -2.185  1.00  0.00           H  
HETATM  111  H56 UNL     1      -7.492   0.042   0.262  1.00  0.00           H  
HETATM  112  H57 UNL     1      -9.155  -1.279  -2.846  1.00  0.00           H  
HETATM  113  H58 UNL     1      -9.678  -3.684  -3.151  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7   67   68
CONECT    7    8   69   70
CONECT    8    9   71   72
CONECT    9   10   10   73
CONECT   10   11   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   89   90
CONECT   22   23   35   91
CONECT   23   24   92   93
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   94
CONECT   28   29
CONECT   29   30   95   96
CONECT   30   31   32   97
CONECT   31   98   99
CONECT   32   33   33   34
CONECT   34  100
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39  101  102
CONECT   39   40  103  104
CONECT   40   41  105  106
CONECT   41   42  107  108
CONECT   42   43  109  110
CONECT   43   44  111
CONECT   44   45   45   55
CONECT   45   46  112
CONECT   46   47   47  113
CONECT   47   48   51
CONECT   48   49   49   50
CONECT   51   52   52   55
CONECT   52   53
CONECT   53   54
CONECT   54   55   55
END

HMDB0255478
     RDKit          3D
1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3...
113114  0  0  0  0  0  0  0  0999 V2000
   14.7227    1.1815    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7214    0.4081    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1022   -0.6188    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994   -1.4563    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9747   -0.6246    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9547   -1.5101   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8059   -0.6752   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231   -1.6205   -1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607   -0.9102   -2.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698   -1.0817   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -2.0415   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -3.1427   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -2.8817   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -2.1479   -2.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -2.0796   -3.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -1.4043   -2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -0.0006   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    0.6681   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    1.7200   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320    0.1871    0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.6162    1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    0.6737    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.3695    3.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    1.3931    2.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378    2.0632    4.0608 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9373    2.7275    5.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    0.7692    4.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454    3.1856    3.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0034    4.3664    4.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0116    5.3409    3.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9734    6.5468    4.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818    5.6724    2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2772    6.8597    1.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859    4.7614    1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.5747    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    1.3285    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    0.2685    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    2.3415   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    2.1453   -1.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688    0.8348   -2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713    0.6868   -2.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0865    0.7987   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8870   -0.2129   -0.6900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2168   -1.5593   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8626   -1.9922   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1692   -3.3378   -2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8404   -4.2936   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1450   -5.6740   -1.4945 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.3914   -6.5111   -1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2691   -6.0141   -2.1897 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.1899   -3.8529   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7423   -4.5024    0.8863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1968   -3.6161    1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732   -2.4301    1.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8891   -2.5337   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2903    1.8734    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542    0.4184    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1297    1.7368    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2846   -0.1366   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9716    1.0912    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798   -0.0583    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8948   -1.3053    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6859   -2.2584    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5637   -2.0301   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3945    0.1010   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4805   -0.0933    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6006   -2.3102    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961   -1.9959   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046   -0.1799   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2038    0.0738   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050   -2.1353   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5705   -2.3923   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -0.1275   -2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.3959   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -1.4278   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -2.4455   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -3.8356   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -3.8753   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -3.8762   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -2.3708   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -1.1491   -2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -2.7037   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -3.1368   -3.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -1.6022   -4.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -1.3747   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -2.0197   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    0.5952   -2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    0.0416   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    0.0126    2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    1.6691    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.2825    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155    0.6558    3.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    2.3283    3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    0.3305    5.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3304    4.1471    5.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492    4.9113    4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0498    4.9587    3.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6526    7.2234    4.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    6.9977    4.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1104    3.9789    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    3.3614   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    2.3909   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2431    2.2984   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786    2.9729   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449   -0.0331   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794    0.7940   -3.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1560   -0.2501   -3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2373    1.5227   -3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0910    1.8201   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1033    0.6545   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918    0.0419    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1547   -1.2788   -2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6778   -3.6841   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
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 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
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 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
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 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 47 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 44  1  0
 55 51  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  7 69  1  0
  7 70  1  0
  8 71  1  0
  8 72  1  0
  9 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
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 13 80  1  0
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 15 83  1  0
 15 84  1  0
 16 85  1  0
 16 86  1  0
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 17 88  1  0
 21 89  1  0
 21 90  1  0
 22 91  1  0
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 23 93  1  0
 27 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 34100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 45112  1  0
 46113  1  0
M  CHG  2  48   1  50  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈N₅O₁₃P

Average Molecular Weight

799.856

Monoisotopic Molecular Weight

799.376873946

IUPAC Name

2-amino-3-({hydroxy[2-({6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}oxy)-3-(octadec-9-enoyloxy)propoxy]phosphoryl}oxy)propanoic acid

Traditional Name

2-amino-3-{[hydroxy(2-({6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}oxy)-3-(octadec-9-enoyloxy)propoxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+]([O-])=O

InChI Identifier

InChI=1S/C36H58N5O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-32(42)50-25-28(26-51-55(48,49)52-27-29(37)36(44)45)53-33(43)21-18-16-19-24-38-30-22-23-31(41(46)47)35-34(30)39-54-40-35/h9-10,22-23,28-29,38H,2-8,11-21,24-27,37H2,1H3,(H,44,45)(H,48,49)

InChI Key

KSMXNLSOKSIAMR-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	2.95	ALOGPS
logP	5.39	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	265.77 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	203.46 m³·mol⁻¹	ChemAxon
Polarizability	86.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	277.033	30932474
DeepCCS	[M+Na]+	251.632	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+]([O-])=O	5879.8	Standard polar	33892256
1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+]([O-])=O	5179.5	Standard non polar	33892256
1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+]([O-])=O	5940.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine (HMDB0255478)

MOL for HMDB0255478 (1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine)

3D MOL for HMDB0255478 (1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine)

3D SDF for HMDB0255478 (1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine)

3D-SDF for HMDB0255478 (1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine)

PDB for HMDB0255478 (1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine)

3D PDB for HMDB0255478 (1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine)

SMILES for HMDB0255478 (1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine)

INCHI for HMDB0255478 (1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine)

Structure for HMDB0255478 (1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine)

3D Structure for HMDB0255478 (1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra