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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:32:22 UTC

Update Date

2021-09-26 22:57:17 UTC

HMDB ID

HMDB0247534

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide

Description

N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide, also known as C6-NBD-cer or 6-N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)aminocaproylsphingosine, belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Based on a literature review very few articles have been published on N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(z)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide 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


  Mrv1652309112102322D          

 41 42  0  0  0  0            999 V2000
   -1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -13.2000    0.0000 N   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
    9.2881  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9025   -8.8020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5670   -9.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465   -9.4695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.0125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 O   0  0  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
  8  9  1  0  0  0  0
  9 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
 14 13  1  4  0  0  0
 14 15  2  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  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 37  1  0  0  0  0
 33 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  CHG  2  38   1  40  -1
M  END

HMDB0249502
     RDKit          3D
Hexanamide, N-(2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl)-6-((7-nitro-4-benz...
 90 91  0  0  0  0  0  0  0  0999 V2000
  -10.8818    3.2587    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    3.5241    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4536    2.2269   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3000    1.4503   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0869    0.1343   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9295   -0.5758   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6636   -1.9200   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368   -2.6738   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -1.9256   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -1.6314   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -1.0049   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    0.3030   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856    0.5601    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -0.0842    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -0.7025    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -1.3221    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -2.2137    1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -1.8625    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -3.1105   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -2.8642   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.1454    1.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -1.4584    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548   -0.5983   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746   -1.6891    1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938   -0.9351    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210   -1.3442   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6557   -0.6115   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101   -0.8970    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356   -0.2591   -0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3119    1.1213   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3833    1.9879    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6765    3.3469    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8533    3.8959    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.2764    0.1623 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.6182    5.9680    1.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9829    5.8379   -0.7426 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.7820    3.0062   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997    3.1847   -0.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405    2.0137   -1.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5643    1.0791   -1.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5012    1.6598   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9492    3.0121    2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5659    2.3882    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3796    4.1548    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3702    4.1849   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6181    4.0437    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3892    1.6475   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2831    2.4290   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4724    1.2420    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3742    2.0430   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8814    0.3526   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0162   -0.4892   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0602    0.1074   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1766   -0.7088    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5932   -1.8162   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5850   -2.5214   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -3.6565   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430   -2.8051    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3016   -0.9992    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563   -2.5752    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782   -2.5741   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267   -0.9475   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -1.7442   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -1.0583   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    0.6757   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    1.1012   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    1.7275    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    0.4813    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -0.0392    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -0.7640   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -0.4281    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -2.2979    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.0875   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -3.4714   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -3.9103    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -3.5705   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -2.8489    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939   -1.4158    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -2.7798    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890   -1.0081    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984    0.1394    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -1.2343   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681   -2.4193   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977   -1.1673   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573    0.4370   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9461   -2.0132    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158   -0.6571    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207   -0.8743   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    1.6680    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    4.0421    0.9772 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 30  1  0
 41 37  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 21 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 31 89  1  0
 32 90  1  0
M  CHG  2  34   1  36  -1
M  END


  Mrv1652309112102322D          

 41 42  0  0  0  0            999 V2000
   -1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -13.2000    0.0000 N   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
    9.2881  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9025   -8.8020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5670   -9.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465   -9.4695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.0125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 O   0  0  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
  8  9  1  0  0  0  0
  9 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
 14 13  1  4  0  0  0
 14 15  2  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  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 37  1  0  0  0  0
 33 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  CHG  2  38   1  40  -1
M  END
> <DATABASE_ID>
HMDB0247534

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27(37)25(23-36)32-28(38)19-16-14-17-22-31-24-20-21-26(35(39)40)30-29(24)33-41-34-30/h15,18,20-21,25,27,31,36-37H,2-14,16-17,19,22-23H2,1H3,(H,32,38)

> <INCHI_KEY>
HZIRBXILQRLFIK-UHFFFAOYSA-N

> <FORMULA>
C30H49N5O6

> <MOLECULAR_WEIGHT>
575.751

> <EXACT_MASS>
575.368284318

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.39173039364653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3-dihydroxyoctadec-4-en-2-yl)-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanamide

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.237597765333335

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.017849838128914

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.339259299122393

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0474441717519003

> <JCHEM_POLAR_SURFACE_AREA>
163.65

> <JCHEM_REFRACTIVITY>
162.08219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dihydroxyoctadec-4-en-2-yl)-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249502
     RDKit          3D
Hexanamide, N-(2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl)-6-((7-nitro-4-benz...
 90 91  0  0  0  0  0  0  0  0999 V2000
  -10.8818    3.2587    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    3.5241    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4536    2.2269   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3000    1.4503   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0869    0.1343   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9295   -0.5758   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6636   -1.9200   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368   -2.6738   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -1.9256   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -1.6314   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0856    0.5601    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -0.0842    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1508   -1.3221    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9938   -0.9351    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210   -1.3442   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6557   -0.6115   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101   -0.8970    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3119    1.1213   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3833    1.9879    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6765    3.3469    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8533    3.8959    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.2764    0.1623 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.6182    5.9680    1.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9829    5.8379   -0.7426 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.7820    3.0062   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997    3.1847   -0.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405    2.0137   -1.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5643    1.0791   -1.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5012    1.6598   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9492    3.0121    2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5659    2.3882    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3796    4.1548    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3702    4.1849   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6181    4.0437    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3892    1.6475   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2831    2.4290   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4724    1.2420    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3742    2.0430   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8814    0.3526   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0162   -0.4892   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0602    0.1074   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1766   -0.7088    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5932   -1.8162   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5850   -2.5214   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -3.6565   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430   -2.8051    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3016   -0.9992    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563   -2.5752    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782   -2.5741   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267   -0.9475   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -1.7442   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -1.0583   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    0.6757   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    1.1012   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    1.7275    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    0.4813    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -0.0392    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -0.7640   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -0.4281    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -2.2979    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6924   -3.4714   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -3.9103    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -3.5705   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -2.8489    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939   -1.4158    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -2.7798    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890   -1.0081    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984    0.1394    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -1.2343   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681   -2.4193   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4573    0.4370   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9461   -2.0132    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158   -0.6571    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207   -0.8743   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    1.6680    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    4.0421    0.9772 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 30  1  0
 41 37  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 21 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 31 89  1  0
 32 90  1  0
M  CHG  2  34   1  36  -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      -2.667 -27.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -26.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000 -27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -26.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -27.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -26.950   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -26.950   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336 -26.950   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -26.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -26.950   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.004 -23.100   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      18.672 -24.640   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.338 -22.330   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.005 -22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339 -20.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.673 -17.710   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      22.673 -16.170   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      24.006 -15.400   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.340 -13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674 -15.400   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      27.818 -16.430   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      27.192 -17.837   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      25.660 -17.676   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      28.007 -13.090   0.000  0.00  0.00           N+1
HETATM   39  O   UNK     0      28.007 -11.550   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      29.341 -13.860   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0      18.672 -27.720   0.000  0.00  0.00           O+0
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   41                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   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   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   29   33                                                  
CONECT   38   32   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   16                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

COMPND    HMDB0249503
HETATM    1  C1  UNL     1      10.263   1.123   3.562  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.395   2.320   3.569  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.051   2.229   4.171  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.986   1.399   3.664  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.932  -0.043   3.586  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.826  -0.885   2.799  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.882  -0.581   1.322  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.518  -0.751   0.664  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.714  -0.420  -0.791  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.453  -0.549  -1.572  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.330   0.364  -1.084  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.165   0.070  -2.022  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.943   0.870  -1.733  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.891   0.504  -2.714  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.077  -0.400  -3.663  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.037  -0.776  -4.657  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.637  -1.350  -5.797  1.00  0.00           O  
HETATM   18  C17 UNL     1      -0.915  -1.806  -4.134  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.168  -3.118  -3.835  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.127  -4.059  -3.492  1.00  0.00           O  
HETATM   21  N1  UNL     1      -1.664  -1.381  -2.960  1.00  0.00           N  
HETATM   22  C19 UNL     1      -3.080  -1.427  -2.952  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.727  -1.834  -3.942  1.00  0.00           O  
HETATM   24  C20 UNL     1      -3.827  -0.992  -1.757  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.281  -1.276  -1.949  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.170  -0.873  -0.818  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.113   0.629  -0.560  1.00  0.00           C  
HETATM   28  C24 UNL     1      -7.047   0.970   0.605  1.00  0.00           C  
HETATM   29  N2  UNL     1      -8.411   0.580   0.287  1.00  0.00           N  
HETATM   30  C25 UNL     1      -9.404   0.769   1.278  1.00  0.00           C  
HETATM   31  C26 UNL     1      -9.161   1.323   2.504  1.00  0.00           C  
HETATM   32  C27 UNL     1     -10.167   1.479   3.435  1.00  0.00           C  
HETATM   33  C28 UNL     1     -11.463   1.082   3.168  1.00  0.00           C  
HETATM   34  N3  UNL     1     -12.529   1.211   4.088  1.00  0.00           N1+
HETATM   35  O4  UNL     1     -13.484   0.406   4.098  1.00  0.00           O  
HETATM   36  O5  UNL     1     -12.532   2.236   4.991  1.00  0.00           O1-
HETATM   37  C29 UNL     1     -11.709   0.519   1.926  1.00  0.00           C  
HETATM   38  N4  UNL     1     -12.840   0.019   1.353  1.00  0.00           N  
HETATM   39  O6  UNL     1     -12.561  -0.412   0.158  1.00  0.00           O  
HETATM   40  N5  UNL     1     -11.302  -0.213  -0.058  1.00  0.00           N  
HETATM   41  C30 UNL     1     -10.709   0.364   0.998  1.00  0.00           C  
HETATM   42  H1  UNL     1      11.344   1.429   3.672  1.00  0.00           H  
HETATM   43  H2  UNL     1      10.226   0.628   2.567  1.00  0.00           H  
HETATM   44  H3  UNL     1      10.054   0.423   4.396  1.00  0.00           H  
HETATM   45  H4  UNL     1      10.003   3.145   4.090  1.00  0.00           H  
HETATM   46  H5  UNL     1       9.347   2.687   2.495  1.00  0.00           H  
HETATM   47  H6  UNL     1       8.177   2.078   5.324  1.00  0.00           H  
HETATM   48  H7  UNL     1       7.681   3.331   4.211  1.00  0.00           H  
HETATM   49  H8  UNL     1       6.034   1.706   4.276  1.00  0.00           H  
HETATM   50  H9  UNL     1       6.653   1.871   2.644  1.00  0.00           H  
HETATM   51  H10 UNL     1       5.828  -0.387   3.419  1.00  0.00           H  
HETATM   52  H11 UNL     1       7.041  -0.424   4.680  1.00  0.00           H  
HETATM   53  H12 UNL     1       8.789  -1.118   3.200  1.00  0.00           H  
HETATM   54  H13 UNL     1       7.285  -1.936   2.791  1.00  0.00           H  
HETATM   55  H14 UNL     1       8.561  -1.329   0.870  1.00  0.00           H  
HETATM   56  H15 UNL     1       8.321   0.401   1.084  1.00  0.00           H  
HETATM   57  H16 UNL     1       5.752  -0.106   1.131  1.00  0.00           H  
HETATM   58  H17 UNL     1       6.184  -1.808   0.719  1.00  0.00           H  
HETATM   59  H18 UNL     1       7.168   0.584  -0.911  1.00  0.00           H  
HETATM   60  H19 UNL     1       7.431  -1.153  -1.240  1.00  0.00           H  
HETATM   61  H20 UNL     1       5.667  -0.248  -2.629  1.00  0.00           H  
HETATM   62  H21 UNL     1       5.116  -1.611  -1.613  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.081   0.183  -0.018  1.00  0.00           H  
HETATM   64  H23 UNL     1       4.683   1.405  -1.212  1.00  0.00           H  
HETATM   65  H24 UNL     1       3.536   0.328  -3.029  1.00  0.00           H  
HETATM   66  H25 UNL     1       2.927  -0.995  -1.870  1.00  0.00           H  
HETATM   67  H26 UNL     1       2.140   1.968  -1.786  1.00  0.00           H  
HETATM   68  H27 UNL     1       1.533   0.672  -0.713  1.00  0.00           H  
HETATM   69  H28 UNL     1      -0.082   1.018  -2.642  1.00  0.00           H  
HETATM   70  H29 UNL     1       2.065  -0.888  -3.698  1.00  0.00           H  
HETATM   71  H30 UNL     1      -0.492   0.127  -4.996  1.00  0.00           H  
HETATM   72  H31 UNL     1       1.125  -0.668  -6.325  1.00  0.00           H  
HETATM   73  H32 UNL     1      -1.624  -2.063  -4.944  1.00  0.00           H  
HETATM   74  H33 UNL     1       0.634  -2.977  -3.118  1.00  0.00           H  
HETATM   75  H34 UNL     1       0.306  -3.435  -4.793  1.00  0.00           H  
HETATM   76  H35 UNL     1      -1.748  -4.128  -4.259  1.00  0.00           H  
HETATM   77  H36 UNL     1      -1.189  -1.037  -2.110  1.00  0.00           H  
HETATM   78  H37 UNL     1      -3.669   0.104  -1.612  1.00  0.00           H  
HETATM   79  H38 UNL     1      -3.490  -1.563  -0.843  1.00  0.00           H  
HETATM   80  H39 UNL     1      -5.670  -0.775  -2.885  1.00  0.00           H  
HETATM   81  H40 UNL     1      -5.428  -2.370  -2.162  1.00  0.00           H  
HETATM   82  H41 UNL     1      -5.823  -1.390   0.108  1.00  0.00           H  
HETATM   83  H42 UNL     1      -7.216  -1.189  -0.977  1.00  0.00           H  
HETATM   84  H43 UNL     1      -5.108   0.970  -0.293  1.00  0.00           H  
HETATM   85  H44 UNL     1      -6.463   1.184  -1.475  1.00  0.00           H  
HETATM   86  H45 UNL     1      -6.986   2.070   0.766  1.00  0.00           H  
HETATM   87  H46 UNL     1      -6.672   0.447   1.508  1.00  0.00           H  
HETATM   88  H47 UNL     1      -8.658   0.174  -0.656  1.00  0.00           H  
HETATM   89  H48 UNL     1      -8.150   1.641   2.725  1.00  0.00           H  
HETATM   90  H49 UNL     1      -9.935   1.920   4.396  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6   51   52
CONECT    6    7   53   54
CONECT    7    8   55   56
CONECT    8    9   57   58
CONECT    9   10   59   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   65   66
CONECT   13   14   67   68
CONECT   14   15   15   69
CONECT   15   16   70
CONECT   16   17   18   71
CONECT   17   72
CONECT   18   19   21   73
CONECT   19   20   74   75
CONECT   20   76
CONECT   21   22   77
CONECT   22   23   23   24
CONECT   24   25   78   79
CONECT   25   26   80   81
CONECT   26   27   82   83
CONECT   27   28   84   85
CONECT   28   29   86   87
CONECT   29   30   88
CONECT   30   31   31   41
CONECT   31   32   89
CONECT   32   33   33   90
CONECT   33   34   37
CONECT   34   35   35   36
CONECT   37   38   38   41
CONECT   38   39
CONECT   39   40
CONECT   40   41   41
END

HMDB0249502
     RDKit          3D
Hexanamide, N-(2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl)-6-((7-nitro-4-benz...
 90 91  0  0  0  0  0  0  0  0999 V2000
  -10.8818    3.2587    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    3.5241    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4536    2.2269   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3000    1.4503   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0869    0.1343   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9295   -0.5758   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6636   -1.9200   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368   -2.6738   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -1.9256   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -1.6314   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -1.0049   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    0.3030   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856    0.5601    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -0.0842    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -0.7025    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -1.3221    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -2.2137    1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -1.8625    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -3.1105   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -2.8642   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.1454    1.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -1.4584    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548   -0.5983   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746   -1.6891    1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938   -0.9351    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210   -1.3442   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6557   -0.6115   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101   -0.8970    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356   -0.2591   -0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3119    1.1213   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3833    1.9879    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6765    3.3469    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8533    3.8959    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.2764    0.1623 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.6182    5.9680    1.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9829    5.8379   -0.7426 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.7820    3.0062   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997    3.1847   -0.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405    2.0137   -1.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5643    1.0791   -1.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5012    1.6598   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9492    3.0121    2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5659    2.3882    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3796    4.1548    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3702    4.1849   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6181    4.0437    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3892    1.6475   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2831    2.4290   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4724    1.2420    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3742    2.0430   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8814    0.3526   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0162   -0.4892   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0602    0.1074   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1766   -0.7088    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5932   -1.8162   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5850   -2.5214   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -3.6565   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430   -2.8051    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3016   -0.9992    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563   -2.5752    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782   -2.5741   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267   -0.9475   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -1.7442   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -1.0583   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    0.6757   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    1.1012   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    1.7275    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    0.4813    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -0.0392    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -0.7640   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -0.4281    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -2.2979    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.0875   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -3.4714   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -3.9103    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -3.5705   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -2.8489    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939   -1.4158    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -2.7798    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890   -1.0081    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984    0.1394    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -1.2343   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681   -2.4193   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977   -1.1673   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573    0.4370   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9461   -2.0132    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158   -0.6571    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207   -0.8743   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    1.6680    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    4.0421    0.9772 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 30  1  0
 41 37  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 21 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 31 89  1  0
 32 90  1  0
M  CHG  2  34   1  36  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-N-(7-Nitrobenz-2-oxa-1,3-diazol-4-yl)aminocaproylsphingosine	HMDB
C6-NBD-Cer	HMDB
C6-NBD-Ceramide	HMDB
N-(7-(4-Nitrobenzo-2-oxa-1,3-diazole))-6-aminocaproyl sphingosine	HMDB
NBD C6-Cer	HMDB
NBD-Ceramide	HMDB

Chemical Formula

C₃₀H₄₉N₅O₆

Average Molecular Weight

575.751

Monoisotopic Molecular Weight

575.368284318

IUPAC Name

N-(1,3-dihydroxyoctadec-4-en-2-yl)-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanamide

Traditional Name

N-(1,3-dihydroxyoctadec-4-en-2-yl)-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+]([O-])=O

InChI Identifier

InChI=1S/C30H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27(37)25(23-36)32-28(38)19-16-14-17-22-31-24-20-21-26(35(39)40)30-29(24)33-41-34-30/h15,18,20-21,25,27,31,36-37H,2-14,16-17,19,22-23H2,1H3,(H,32,38)

InChI Key

HZIRBXILQRLFIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Ceramides

Alternative Parents

Substituents

Ceramide
Benzoxadiazole
Nitroaromatic compound
Secondary aliphatic/aromatic amine
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Azole
Furazan
Heteroaromatic compound
Oxadiazole
Amino acid or derivatives
Carboxamide group
C-nitro compound
Organic nitro compound
Secondary alcohol
Secondary carboxylic acid amide
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Secondary amine
Carboxylic acid derivative
Organic oxoazanium
Azacycle
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Amine
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic zwitterion
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	6.65	ALOGPS
logP	6.24	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.34	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	163.65 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	162.08 m³·mol⁻¹	ChemAxon
Polarizability	66.39 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]-	266.89	30932474
DeepCCS	[M+Na]+	243.395	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	22.472 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.29 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,1TMS,isomer #2	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)NC(=O)CCCCCNC1=CC=C([N+](=O)[O-])C2=NON=C12	4890.0	Semi standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,1TMS,isomer #2	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)NC(=O)CCCCCNC1=CC=C([N+](=O)[O-])C2=NON=C12	4562.6	Standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,1TMS,isomer #2	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)NC(=O)CCCCCNC1=CC=C([N+](=O)[O-])C2=NON=C12	6516.7	Standard polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,1TMS,isomer #4	CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	4846.3	Semi standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,1TMS,isomer #4	CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	4481.5	Standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,1TMS,isomer #4	CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	6246.1	Standard polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	4697.7	Semi standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	4380.2	Standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	5761.8	Standard polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TMS,isomer #5	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	4684.6	Semi standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TMS,isomer #5	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	4440.0	Standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TMS,isomer #5	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	5865.1	Standard polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TMS,isomer #6	CCCCCCCCCCCCCC=CC(O)C(CO)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)[Si](C)(C)C	4662.7	Semi standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TMS,isomer #6	CCCCCCCCCCCCCC=CC(O)C(CO)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)[Si](C)(C)C	4441.0	Standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TMS,isomer #6	CCCCCCCCCCCCCC=CC(O)C(CO)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)[Si](C)(C)C	5905.1	Standard polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,3TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCNC1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	4726.1	Semi standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,3TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCNC1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	4484.8	Standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,3TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCNC1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	5716.9	Standard polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,3TMS,isomer #2	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	4594.7	Semi standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,3TMS,isomer #2	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	4310.9	Standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,3TMS,isomer #2	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	5396.8	Standard polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,3TMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)[Si](C)(C)C	4625.1	Semi standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,3TMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)[Si](C)(C)C	4351.1	Standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,3TMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)[Si](C)(C)C	5481.9	Standard polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,3TMS,isomer #4	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)[Si](C)(C)C	4610.1	Semi standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,3TMS,isomer #4	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)[Si](C)(C)C	4393.0	Standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,3TMS,isomer #4	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)[Si](C)(C)C	5599.5	Standard polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,4TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)[Si](C)(C)C	4626.6	Semi standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,4TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)[Si](C)(C)C	4301.4	Standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,4TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)[Si](C)(C)C	5152.3	Standard polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TBDMS,isomer #2	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO)N(C(=O)CCCCCNC1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C(C)(C)C	5184.2	Semi standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TBDMS,isomer #2	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO)N(C(=O)CCCCCNC1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C(C)(C)C	4804.1	Standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TBDMS,isomer #2	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO)N(C(=O)CCCCCNC1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C(C)(C)C	5961.1	Standard polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TBDMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C(C)(C)C	5112.2	Semi standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TBDMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C(C)(C)C	4711.0	Standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TBDMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO)NC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C(C)(C)C	5702.4	Standard polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TBDMS,isomer #6	CCCCCCCCCCCCCC=CC(O)C(CO)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5111.3	Semi standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TBDMS,isomer #6	CCCCCCCCCCCCCC=CC(O)C(CO)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4744.1	Standard non polar	33892256
N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide,2TBDMS,isomer #6	CCCCCCCCCCCCCC=CC(O)C(CO)N(C(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5846.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide 10V, Positive-QTOF	splash10-000i-0090000000-61acfb5ae30ad3f4c5b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide 20V, Positive-QTOF	splash10-01p9-0090000000-32d518e14392270400a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide 40V, Positive-QTOF	splash10-03gi-0090000000-cd354d61a6e6e3404450	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide 10V, Positive-QTOF	splash10-0006-0090000000-c40e106c8c737ae3143b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide 20V, Positive-QTOF	splash10-0006-0090000000-c40e106c8c737ae3143b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide 40V, Positive-QTOF	splash10-001i-0090000000-dc742cc31e628e6617f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide 10V, Negative-QTOF	splash10-004i-0000090000-e1c44efdf24304d6e319	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide 20V, Negative-QTOF	splash10-004i-0010090000-49766feff9cae7a12916	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide 40V, Negative-QTOF	splash10-004o-0040090000-d250777c793af0608527	2021-10-12	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

110489

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123968

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 N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (HMDB0247534)

MOL for HMDB0247534 (N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide)

3D MOL for HMDB0247534 (N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide)

3D SDF for HMDB0247534 (N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide)

3D-SDF for HMDB0247534 (N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide)

PDB for HMDB0247534 (N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide)

3D PDB for HMDB0247534 (N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide)

SMILES for HMDB0247534 (N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide)

INCHI for HMDB0247534 (N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide)

Structure for HMDB0247534 (N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide)

3D Structure for HMDB0247534 (N-[(Z)-1,3-Dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra