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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:29:15 UTC

Update Date

2021-09-26 22:57:12 UTC

HMDB ID

HMDB0247484

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

Description

[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate, also known as 1-palmitoyl-2-(6-(N-(7-nitrobenz)-2-oxa-1,3-diazol-4-yl)aminocaproyl)phosphatidylcholine or C6-NBD-PC, belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Based on a literature review a significant number of articles have been published on [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [3-hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate 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


  Mrv1652309112102292D          

 53 54  0  0  0  0            999 V2000
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6091  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2591  -14.0250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.4341  -13.2000    0.0000 O   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  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -11.5500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.2756  -12.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4506  -10.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6928  -18.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8724  -18.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5368  -17.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -17.7375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   30.0078  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -18.5625    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
  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  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  1  0  0  0  0
 49 50  2  0  0  0  0
 42 50  1  0  0  0  0
 46 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  CHG  4  25  -1  29   1  51   1  53  -1
M  END

HMDB0247484
     RDKit          3D
[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]...
115116  0  0  0  0  0  0  0  0999 V2000
   11.6893   -4.1913    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4121   -2.7004    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9464   -2.2857   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6808   -0.8269   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7248   -0.2483    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933   -0.6417    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9171   -2.0157    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   -2.2316    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -2.2079   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -1.0467   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -1.2836   -2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -1.4342   -1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.2323   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -0.3473   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -0.4742   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.5325   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -0.5476    0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.5604   -2.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -0.5870   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.6876   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    1.8920   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    3.0026   -0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    4.3589   -1.6098 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9706    4.0978   -2.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    4.7714   -2.9137 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3241    5.6900   -0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    6.0278   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    7.2188    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    8.3867    0.0974 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6374    8.2636    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    8.5484   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    9.5425    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    0.8369   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586    0.8772    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    0.7651    1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664    1.0444    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3477   -0.2582    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204   -0.8963    2.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251   -2.1711    3.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3262   -3.2689    2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357   -3.6779    1.7460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349   -4.7304    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0928   -5.3565    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0587   -6.3949   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8357   -6.8131   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408   -7.8719   -1.9536 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7467   -8.6073   -1.9572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7530   -8.0736   -2.8452 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.6777   -6.1878   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -6.3810   -0.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -5.5281   -0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383   -4.7702    0.5011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -5.1352    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8398   -4.4951    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6098   -4.4483    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7833   -4.6993    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3898   -2.1882    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6470   -2.4687    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624   -2.4203   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1935   -2.8900   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932   -0.4909   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6937   -0.3210   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0806   -0.3389    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    0.9009    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624    0.0047    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203   -0.2530   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558   -2.1997    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516   -2.8190    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125   -3.2681    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9698   -1.5784    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -2.3802   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085   -3.1504   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.0918   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444   -0.9713   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -2.2075   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.4524   -3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -2.4016   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -1.5486   -2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    0.6331   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    0.0566   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -1.2337    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.5280    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    0.4011   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -1.3898   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   -1.4634   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -0.6752   -2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.6235    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    2.0782   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    1.6231   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    5.1681    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583    6.1737   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187    7.4682    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    7.0140    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    9.2879    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    7.8332   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    7.6119    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    9.5912   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    7.8962   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    8.4608   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605    9.2823    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   10.3688    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    9.8702    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635    1.7830    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    1.5591    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2948   -0.8776    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4000   -0.0204    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188   -0.1494    3.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   -1.0621    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5961   -2.5108    4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2116   -1.9149    3.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0305   -3.0663    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787   -4.1525    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734   -3.2015    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0477   -5.0241    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9490   -6.8875   -0.8581 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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 45 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 42  1  0
 53 49  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 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
 19 85  1  0
 19 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 30 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 32102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 43114  1  0
 44115  1  0
M  CHG  4  25  -1  29   1  46   1  48  -1
M  END


  Mrv1652309112102292D          

 53 54  0  0  0  0            999 V2000
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6091  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2591  -14.0250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.4341  -13.2000    0.0000 O   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  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -11.5500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.2756  -12.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4506  -10.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6928  -18.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8724  -18.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5368  -17.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -17.7375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   30.0078  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -18.5625    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
  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  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  1  0  0  0  0
 49 50  2  0  0  0  0
 42 50  1  0  0  0  0
 46 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  CHG  4  25  -1  29   1  51   1  53  -1
M  END
> <DATABASE_ID>
HMDB0247484

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H62N5O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-33(42)48-28-30(29-50-53(46,47)49-27-26-41(2,3)4)51-34(43)22-19-17-20-25-37-31-23-24-32(40(44)45)36-35(31)38-52-39-36/h23-24,30H,5-22,25-29H2,1-4H3,(H-,37,39,46,47)

> <INCHI_KEY>
RIWWBDCNFJKLCV-UHFFFAOYSA-N

> <FORMULA>
C36H62N5O11P

> <MOLECULAR_WEIGHT>
771.89

> <EXACT_MASS>
771.418344834

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
86.09361031985505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3-(hexadecanoyloxy)-2-({6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}oxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.486039000861588

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.465059647953446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550590860713165

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9964185573867885

> <JCHEM_POLAR_SURFACE_AREA>
205.27999999999997

> <JCHEM_REFRACTIVITY>
212.17159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[3-(hexadecanoyloxy)-2-({6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}oxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247484
     RDKit          3D
[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]...
115116  0  0  0  0  0  0  0  0999 V2000
   11.6893   -4.1913    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4121   -2.7004    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9464   -2.2857   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6808   -0.8269   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7248   -0.2483    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933   -0.6417    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9171   -2.0157    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   -2.2316    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -2.2079   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -1.0467   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -1.2836   -2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -1.4342   -1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.2323   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -0.3473   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -0.4742   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.5325   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -0.5476    0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.5604   -2.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -0.5870   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.6876   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    1.8920   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    3.0026   -0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    4.3589   -1.6098 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9706    4.0978   -2.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    4.7714   -2.9137 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3241    5.6900   -0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    6.0278   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    7.2188    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    8.3867    0.0974 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6374    8.2636    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    8.5484   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    9.5425    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    0.8369   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586    0.8772    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    0.7651    1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664    1.0444    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3477   -0.2582    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204   -0.8963    2.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251   -2.1711    3.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3262   -3.2689    2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357   -3.6779    1.7460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349   -4.7304    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0928   -5.3565    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0587   -6.3949   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8357   -6.8131   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408   -7.8719   -1.9536 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7467   -8.6073   -1.9572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7530   -8.0736   -2.8452 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.6777   -6.1878   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -6.3810   -0.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -5.5281   -0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383   -4.7702    0.5011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -5.1352    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8398   -4.4951    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6098   -4.4483    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7833   -4.6993    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3898   -2.1882    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6470   -2.4687    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624   -2.4203   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1935   -2.8900   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932   -0.4909   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6937   -0.3210   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0806   -0.3389    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    0.9009    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624    0.0047    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203   -0.2530   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558   -2.1997    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516   -2.8190    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125   -3.2681    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9698   -1.5784    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -2.3802   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085   -3.1504   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.0918   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444   -0.9713   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -2.2075   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.4524   -3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -2.4016   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -1.5486   -2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    0.6331   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    0.0566   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -1.2337    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.5280    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    0.4011   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -1.3898   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   -1.4634   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -0.6752   -2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.6235    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    2.0782   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    1.6231   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    5.1681    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583    6.1737   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187    7.4682    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    7.0140    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    9.2879    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    7.8332   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    7.6119    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    9.5912   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    7.8962   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    8.4608   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605    9.2823    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   10.3688    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    9.8702    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635    1.7830    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    1.5591    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2948   -0.8776    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4000   -0.0204    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188   -0.1494    3.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   -1.0621    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5961   -2.5108    4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2116   -1.9149    3.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0305   -3.0663    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787   -4.1525    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734   -3.2015    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0477   -5.0241    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9490   -6.8875   -0.8581 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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 45 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 42  1  0
 53 49  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 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
 19 85  1  0
 19 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 30 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 32102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 43114  1  0
 44115  1  0
M  CHG  4  25  -1  29   1  46   1  48  -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      14.670 -30.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004 -30.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338 -30.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672 -30.800   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005 -30.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339 -30.800   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673 -30.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006 -30.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340 -30.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341 -30.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675 -30.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008 -30.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342 -30.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676 -30.800   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      34.676 -32.340   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      36.009 -30.030   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      37.343 -30.800   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.677 -30.030   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.677 -28.490   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.010 -27.720   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      40.010 -26.180   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      38.470 -26.180   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      41.550 -26.180   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0      40.010 -24.640   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.344 -22.330   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      42.678 -21.560   0.000  0.00  0.00           N+1
HETATM   30  C   UNK     0      43.448 -22.894   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.908 -20.226   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      44.011 -20.790   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      40.010 -30.800   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      41.344 -30.030   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      41.344 -28.490   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      42.678 -30.800   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.011 -30.030   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      45.345 -30.800   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      46.679 -30.030   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      48.012 -30.800   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      49.346 -30.030   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      50.680 -30.800   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      52.013 -30.030   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      53.347 -30.800   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      53.347 -32.340   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      52.013 -33.110   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      51.693 -34.616   0.000  0.00  0.00           N+0
HETATM   48  O   UNK     0      50.162 -34.777   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      49.535 -33.370   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      50.680 -32.340   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      54.681 -33.110   0.000  0.00  0.00           N+1
HETATM   52  O   UNK     0      56.015 -32.340   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      54.681 -34.650   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   20   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   42   46                                                  
CONECT   51   45   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

COMPND    HMDB0247484
HETATM    1  C1  UNL     1      11.689  -4.191   0.943  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.412  -2.700   0.874  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.946  -2.286  -0.497  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.681  -0.827  -0.554  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.725  -0.248   0.387  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.293  -0.642   0.421  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.917  -2.016   0.771  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.443  -2.232   0.797  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.627  -2.208  -0.417  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.595  -1.047  -1.323  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.556  -1.284  -2.436  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.168  -1.434  -1.904  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.756  -0.232  -1.117  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.369  -0.347  -0.606  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.402  -0.474  -1.756  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.981  -0.532  -1.190  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.105  -0.548   0.051  1.00  0.00           O  
HETATM   18  O2  UNL     1      -2.009  -0.560  -2.088  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.347  -0.587  -1.663  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.610   0.688  -0.907  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.060   1.892  -1.633  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.033   3.003  -0.823  1.00  0.00           O  
HETATM   23  P1  UNL     1      -2.409   4.359  -1.610  1.00  0.00           P  
HETATM   24  O4  UNL     1      -0.971   4.098  -2.068  1.00  0.00           O  
HETATM   25  O5  UNL     1      -3.390   4.771  -2.914  1.00  0.00           O1-
HETATM   26  O6  UNL     1      -2.324   5.690  -0.575  1.00  0.00           O  
HETATM   27  C20 UNL     1      -3.629   6.028  -0.223  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.662   7.219   0.712  1.00  0.00           C  
HETATM   29  N1  UNL     1      -3.061   8.387   0.097  1.00  0.00           N1+
HETATM   30  C22 UNL     1      -1.637   8.264   0.138  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.472   8.548  -1.287  1.00  0.00           C  
HETATM   32  C24 UNL     1      -3.544   9.543   0.831  1.00  0.00           C  
HETATM   33  O7  UNL     1      -4.922   0.837  -0.441  1.00  0.00           O  
HETATM   34  C25 UNL     1      -5.259   0.877   0.905  1.00  0.00           C  
HETATM   35  O8  UNL     1      -4.305   0.765   1.716  1.00  0.00           O  
HETATM   36  C26 UNL     1      -6.666   1.044   1.285  1.00  0.00           C  
HETATM   37  C27 UNL     1      -7.348  -0.258   1.633  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.620  -0.896   2.769  1.00  0.00           C  
HETATM   39  C29 UNL     1      -7.225  -2.171   3.243  1.00  0.00           C  
HETATM   40  C30 UNL     1      -7.326  -3.269   2.251  1.00  0.00           C  
HETATM   41  N2  UNL     1      -6.036  -3.678   1.746  1.00  0.00           N  
HETATM   42  C31 UNL     1      -5.935  -4.730   0.809  1.00  0.00           C  
HETATM   43  C32 UNL     1      -7.093  -5.356   0.388  1.00  0.00           C  
HETATM   44  C33 UNL     1      -7.059  -6.395  -0.524  1.00  0.00           C  
HETATM   45  C34 UNL     1      -5.836  -6.813  -1.023  1.00  0.00           C  
HETATM   46  N3  UNL     1      -5.741  -7.872  -1.954  1.00  0.00           N1+
HETATM   47  O9  UNL     1      -4.747  -8.607  -1.957  1.00  0.00           O  
HETATM   48  O10 UNL     1      -6.753  -8.074  -2.845  1.00  0.00           O1-
HETATM   49  C35 UNL     1      -4.678  -6.188  -0.602  1.00  0.00           C  
HETATM   50  N4  UNL     1      -3.384  -6.381  -0.913  1.00  0.00           N  
HETATM   51  O11 UNL     1      -2.679  -5.528  -0.244  1.00  0.00           O  
HETATM   52  N5  UNL     1      -3.438  -4.770   0.501  1.00  0.00           N  
HETATM   53  C36 UNL     1      -4.719  -5.135   0.322  1.00  0.00           C  
HETATM   54  H1  UNL     1      11.840  -4.495   1.999  1.00  0.00           H  
HETATM   55  H2  UNL     1      12.610  -4.448   0.385  1.00  0.00           H  
HETATM   56  H3  UNL     1      10.783  -4.699   0.560  1.00  0.00           H  
HETATM   57  H4  UNL     1      12.390  -2.188   1.095  1.00  0.00           H  
HETATM   58  H5  UNL     1      10.647  -2.469   1.620  1.00  0.00           H  
HETATM   59  H6  UNL     1      11.862  -2.420  -1.216  1.00  0.00           H  
HETATM   60  H7  UNL     1      10.194  -2.890  -0.971  1.00  0.00           H  
HETATM   61  H8  UNL     1      10.493  -0.491  -1.625  1.00  0.00           H  
HETATM   62  H9  UNL     1      11.694  -0.321  -0.353  1.00  0.00           H  
HETATM   63  H10 UNL     1      10.081  -0.339   1.471  1.00  0.00           H  
HETATM   64  H11 UNL     1       9.706   0.901   0.290  1.00  0.00           H  
HETATM   65  H12 UNL     1       7.862   0.005   1.297  1.00  0.00           H  
HETATM   66  H13 UNL     1       7.820  -0.253  -0.506  1.00  0.00           H  
HETATM   67  H14 UNL     1       8.256  -2.200   1.849  1.00  0.00           H  
HETATM   68  H15 UNL     1       8.352  -2.819   0.129  1.00  0.00           H  
HETATM   69  H16 UNL     1       6.312  -3.268   1.281  1.00  0.00           H  
HETATM   70  H17 UNL     1       5.970  -1.578   1.609  1.00  0.00           H  
HETATM   71  H18 UNL     1       4.536  -2.380  -0.097  1.00  0.00           H  
HETATM   72  H19 UNL     1       5.809  -3.150  -1.032  1.00  0.00           H  
HETATM   73  H20 UNL     1       5.476  -0.092  -0.826  1.00  0.00           H  
HETATM   74  H21 UNL     1       6.544  -0.971  -1.959  1.00  0.00           H  
HETATM   75  H22 UNL     1       4.837  -2.208  -2.942  1.00  0.00           H  
HETATM   76  H23 UNL     1       4.637  -0.452  -3.175  1.00  0.00           H  
HETATM   77  H24 UNL     1       3.077  -2.402  -1.386  1.00  0.00           H  
HETATM   78  H25 UNL     1       2.517  -1.549  -2.832  1.00  0.00           H  
HETATM   79  H26 UNL     1       2.765   0.633  -1.842  1.00  0.00           H  
HETATM   80  H27 UNL     1       3.499   0.057  -0.346  1.00  0.00           H  
HETATM   81  H28 UNL     1       1.200  -1.234   0.043  1.00  0.00           H  
HETATM   82  H29 UNL     1       1.120   0.528   0.040  1.00  0.00           H  
HETATM   83  H30 UNL     1       0.485   0.401  -2.458  1.00  0.00           H  
HETATM   84  H31 UNL     1       0.582  -1.390  -2.351  1.00  0.00           H  
HETATM   85  H32 UNL     1      -3.560  -1.463  -1.046  1.00  0.00           H  
HETATM   86  H33 UNL     1      -3.961  -0.675  -2.579  1.00  0.00           H  
HETATM   87  H34 UNL     1      -2.983   0.624   0.034  1.00  0.00           H  
HETATM   88  H35 UNL     1      -3.578   2.078  -2.595  1.00  0.00           H  
HETATM   89  H36 UNL     1      -1.989   1.623  -1.862  1.00  0.00           H  
HETATM   90  H37 UNL     1      -4.073   5.168   0.341  1.00  0.00           H  
HETATM   91  H38 UNL     1      -4.258   6.174  -1.104  1.00  0.00           H  
HETATM   92  H39 UNL     1      -4.719   7.468   0.925  1.00  0.00           H  
HETATM   93  H40 UNL     1      -3.131   7.014   1.641  1.00  0.00           H  
HETATM   94  H41 UNL     1      -1.231   9.288   0.307  1.00  0.00           H  
HETATM   95  H42 UNL     1      -1.300   7.833  -0.821  1.00  0.00           H  
HETATM   96  H43 UNL     1      -1.366   7.612   0.981  1.00  0.00           H  
HETATM   97  H44 UNL     1      -3.219   9.591  -1.567  1.00  0.00           H  
HETATM   98  H45 UNL     1      -2.944   7.896  -1.984  1.00  0.00           H  
HETATM   99  H46 UNL     1      -4.581   8.461  -1.375  1.00  0.00           H  
HETATM  100  H47 UNL     1      -3.760   9.282   1.904  1.00  0.00           H  
HETATM  101  H48 UNL     1      -2.821  10.369   0.792  1.00  0.00           H  
HETATM  102  H49 UNL     1      -4.534   9.870   0.409  1.00  0.00           H  
HETATM  103  H50 UNL     1      -6.763   1.783   2.139  1.00  0.00           H  
HETATM  104  H51 UNL     1      -7.188   1.559   0.433  1.00  0.00           H  
HETATM  105  H52 UNL     1      -7.295  -0.878   0.691  1.00  0.00           H  
HETATM  106  H53 UNL     1      -8.400  -0.020   1.893  1.00  0.00           H  
HETATM  107  H54 UNL     1      -6.519  -0.149   3.581  1.00  0.00           H  
HETATM  108  H55 UNL     1      -5.562  -1.062   2.397  1.00  0.00           H  
HETATM  109  H56 UNL     1      -6.596  -2.511   4.120  1.00  0.00           H  
HETATM  110  H57 UNL     1      -8.212  -1.915   3.714  1.00  0.00           H  
HETATM  111  H58 UNL     1      -8.030  -3.066   1.420  1.00  0.00           H  
HETATM  112  H59 UNL     1      -7.779  -4.153   2.790  1.00  0.00           H  
HETATM  113  H60 UNL     1      -5.173  -3.201   2.068  1.00  0.00           H  
HETATM  114  H61 UNL     1      -8.048  -5.024   0.782  1.00  0.00           H  
HETATM  115  H62 UNL     1      -7.949  -6.888  -0.858  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   71   72
CONECT   10   11   73   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   17   18
CONECT   18   19
CONECT   19   20   85   86
CONECT   20   21   33   87
CONECT   21   22   88   89
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   26   27
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   31   32
CONECT   30   94   95   96
CONECT   31   97   98   99
CONECT   32  100  101  102
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37  103  104
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40   41  111  112
CONECT   41   42  113
CONECT   42   43   43   53
CONECT   43   44  114
CONECT   44   45   45  115
CONECT   45   46   49
CONECT   46   47   47   48
CONECT   49   50   50   53
CONECT   50   51
CONECT   51   52
CONECT   52   53   53
END

HMDB0247484
     RDKit          3D
[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]...
115116  0  0  0  0  0  0  0  0999 V2000
   11.6893   -4.1913    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4121   -2.7004    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9464   -2.2857   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6808   -0.8269   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7248   -0.2483    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933   -0.6417    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9171   -2.0157    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   -2.2316    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -2.2079   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -1.0467   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -1.2836   -2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -1.4342   -1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.2323   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -0.3473   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -0.4742   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.5325   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -0.5476    0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.5604   -2.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -0.5870   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.6876   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    1.8920   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    3.0026   -0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    4.3589   -1.6098 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9706    4.0978   -2.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    4.7714   -2.9137 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3241    5.6900   -0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    6.0278   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    7.2188    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    8.3867    0.0974 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6374    8.2636    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    8.5484   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    9.5425    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    0.8369   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586    0.8772    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    0.7651    1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664    1.0444    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3477   -0.2582    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204   -0.8963    2.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251   -2.1711    3.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3262   -3.2689    2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357   -3.6779    1.7460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349   -4.7304    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0928   -5.3565    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0587   -6.3949   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8357   -6.8131   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408   -7.8719   -1.9536 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7467   -8.6073   -1.9572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7530   -8.0736   -2.8452 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.6777   -6.1878   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -6.3810   -0.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -5.5281   -0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383   -4.7702    0.5011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -5.1352    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8398   -4.4951    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6098   -4.4483    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7833   -4.6993    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3898   -2.1882    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6470   -2.4687    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624   -2.4203   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1935   -2.8900   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932   -0.4909   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6937   -0.3210   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0806   -0.3389    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    0.9009    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624    0.0047    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203   -0.2530   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558   -2.1997    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516   -2.8190    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125   -3.2681    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9698   -1.5784    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -2.3802   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085   -3.1504   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.0918   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444   -0.9713   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -2.2075   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.4524   -3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -2.4016   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -1.5486   -2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    0.6331   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    0.0566   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -1.2337    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.5280    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    0.4011   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -1.3898   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   -1.4634   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -0.6752   -2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.6235    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    2.0782   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    1.6231   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    5.1681    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583    6.1737   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187    7.4682    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    7.0140    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    9.2879    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    7.8332   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    7.6119    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    9.5912   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    7.8962   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    8.4608   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605    9.2823    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   10.3688    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    9.8702    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635    1.7830    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    1.5591    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2948   -0.8776    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4000   -0.0204    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188   -0.1494    3.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   -1.0621    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5961   -2.5108    4.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2116   -1.9149    3.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0305   -3.0663    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787   -4.1525    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734   -3.2015    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0477   -5.0241    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9490   -6.8875   -0.8581 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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 45 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 42  1  0
 53 49  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 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
 19 85  1  0
 19 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 30 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 32102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 43114  1  0
 44115  1  0
M  CHG  4  25  -1  29   1  46   1  48  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphoric acid	Generator
1-Palmitoyl-2-(6-(N-(7-nitrobenz)-2-oxa-1,3-diazol-4-yl)aminocaproyl)phosphatidylcholine	HMDB
C6-NBD-PC	HMDB

Chemical Formula

C₃₆H₆₂N₅O₁₁P

Average Molecular Weight

771.89

Monoisotopic Molecular Weight

771.418344834

IUPAC Name

(2-{[3-(hexadecanoyloxy)-2-({6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}oxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[3-(hexadecanoyloxy)-2-({6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}oxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H62N5O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-33(42)48-28-30(29-50-53(46,47)49-27-26-41(2,3)4)51-34(43)22-19-17-20-25-37-31-23-24-32(40(44)45)36-35(31)38-52-39-36/h23-24,30H,5-22,25-29H2,1-4H3,(H-,37,39,46,47)

InChI Key

RIWWBDCNFJKLCV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Benzoxadiazole
Nitroaromatic compound
Fatty acid ester
Secondary aliphatic/aromatic amine
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Benzenoid
Fatty acyl
Heteroaromatic compound
Furazan
Oxadiazole
Quaternary ammonium salt
Tetraalkylammonium salt
Azole
Organic nitro compound
Carboxylic acid ester
C-nitro compound
Amino acid or derivatives
Secondary amine
Organoheterocyclic compound
Allyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic 1,3-dipolar compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Organic salt
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
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)

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	3.48	ALOGPS
logP	3.49	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	205.28 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	212.17 m³·mol⁻¹	ChemAxon
Polarizability	86.09 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]-	270.038	30932474
DeepCCS	[M+Na]+	244.681	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+]([O-])=O	5630.8	Standard polar	33892256
[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+]([O-])=O	4659.7	Standard non polar	33892256
[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+]([O-])=O	5358.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	5255.6	Semi standard non polar	33892256
[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	4933.2	Standard non polar	33892256
[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	7106.6	Standard polar	33892256
[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C(C)(C)C	5442.0	Semi standard non polar	33892256
[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C(C)(C)C	5097.7	Standard non polar	33892256
[3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C(C)(C)C	7011.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate 10V, Negative-QTOF	splash10-0a4i-0000000090-6c78a0bd9bb86c35e455	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate 20V, Negative-QTOF	splash10-0a4i-0030000090-f01c197672e69f19a2d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate 40V, Negative-QTOF	splash10-0a4l-0090000040-2971662448fb37f94c96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate 10V, Positive-QTOF	splash10-000i-0009000000-01070cb54f15881dde5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate 20V, Positive-QTOF	splash10-0019-0609000000-6b0a1c2d89bd6ed4ee34	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate 40V, Positive-QTOF	splash10-001i-1933200000-f78796a325a41d61b072	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate 10V, Positive-QTOF	splash10-000i-0009000000-101b099402a92d273098	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate 20V, Positive-QTOF	splash10-000i-0009000000-a9986c9e8d7e911c6300	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate 40V, Positive-QTOF	splash10-01pk-0192210000-dcc89a89a4055292c5f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate 10V, Positive-QTOF	splash10-0002-0009000000-c1bd401b383936151188	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate 20V, Positive-QTOF	splash10-0002-0009000000-6420fe13d0e2d5e3549a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate 40V, Positive-QTOF	splash10-052b-0639120000-d6dafaa8915b9d7a89a6	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

110314

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123753

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 [3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (HMDB0247484)

MOL for HMDB0247484 ([3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate)

3D MOL for HMDB0247484 ([3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate)

3D SDF for HMDB0247484 ([3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate)

3D-SDF for HMDB0247484 ([3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate)

PDB for HMDB0247484 ([3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate)

3D PDB for HMDB0247484 ([3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate)

SMILES for HMDB0247484 ([3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate)

INCHI for HMDB0247484 ([3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate)

Structure for HMDB0247484 ([3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate)

3D Structure for HMDB0247484 ([3-Hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra