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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:25:50 UTC

Update Date

2021-09-26 23:10:39 UTC

HMDB ID

HMDB0255645

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nitrocellulose

Description

Nitrocellulose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review a significant number of articles have been published on Nitrocellulose. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitrocellulose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitrocellulose 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

  Mrv1652309112117262D          

 67 69  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9079   -4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
  2  7  1  0  0  0  0
  6  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
  9 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
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 10 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
 29 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 45 47  1  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
 49 51  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 43 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 42 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
  1 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
M  CHG  8  16   1  18  -1  20   1  22  -1  24   1  26  -1  29   1  31  -1
M  CHG  8  33   1  35  -1  37   1  39  -1  49   1  51  -1  53   1  55  -1
M  CHG  6  57   1  59  -1  61   1  63  -1  65   1  67  -1
M  END

HMDB0255645
     RDKit          3D
Nitrocellulose
 88 90  0  0  0  0  0  0  0  0999 V2000
   -0.1315   -5.5783   -0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -4.9296    0.0249 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1055   -5.6306    1.0182 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5822   -3.5787   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -2.7587    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -1.3066    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -0.9794    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357    0.2130    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    0.2590    0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049    0.0192   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -1.0048   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -2.3564   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -2.3129    0.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -3.4588    1.5059 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.9998   -4.5576    1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -3.3582    2.5002 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.9088   -0.6586   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5362    0.5006   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585    0.4279   -2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140    0.5646   -2.4902 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.9499    1.5682   -2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7502   -0.4768   -3.2197 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.5438    1.6664   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    1.6768    0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    2.7482    1.6857 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2560    3.8858    1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    2.6358    3.0494 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.3979    1.3377   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    1.4423   -2.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    2.3199   -3.6141 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.7130    3.3965   -3.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.0246   -4.9447 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8357    1.3100    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    2.2901    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    3.6026    1.0101 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.8615    4.4189    1.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    4.0722   -0.2629 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2681    0.8586    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985    0.7043    2.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    1.4780    3.8759 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0633    2.4084    3.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    1.2456    5.1600 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9934   -0.3637    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    0.0137    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -0.4077    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    0.6583    1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407    0.3848    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2477    1.4551    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917    2.7397    1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6629    3.7943    1.7087 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.2057    4.4634    2.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8927    4.1250    1.2074 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.7577    0.3081   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1226    0.0008   -0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9630    0.8169   -1.4226 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.9711    0.3741   -2.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7044    2.1555   -1.5020 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8407   -0.7098   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -0.1318   -2.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -0.5871   -3.4108 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.1461   -1.2424   -3.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -0.3252   -4.2950 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9380   -1.3906   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -2.4193    0.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837   -3.7320    0.4956 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7009   -4.3632    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -4.3850   -0.7244 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1137   -2.9933    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -3.0523    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -1.1060   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -0.0089   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.2725   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666   -1.2335   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -2.7166   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464   -3.0492   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3861    0.6972   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    2.6165   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    2.1294   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    1.8487   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    1.6881    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -0.9068    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -0.9477    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812   -0.5669    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9437    1.4314    2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181    1.1740    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671    1.2815   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687   -1.5118   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -1.8623   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  0
 14 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
  8 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 47 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 53 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 58 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 43  6  1  0
 63 45  1  0
 28 10  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  0
  8 71  1  0
 10 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 18 76  1  0
 23 77  1  0
 28 78  1  0
 33 79  1  0
 38 80  1  0
 43 81  1  0
 45 82  1  0
 47 83  1  0
 48 84  1  0
 48 85  1  0
 53 86  1  0
 58 87  1  0
 63 88  1  0
M  CHG  8   2   1   3  -1  14   1  16  -1  20   1  22  -1  25   1  27  -1
M  CHG  8  30   1  32  -1  35   1  37  -1  40   1  42  -1  50   1  52  -1
M  CHG  6  55   1  57  -1  60   1  62  -1  65   1  67  -1
M  END

  Mrv1652309112117262D          

 67 69  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9079   -4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
  2  7  1  0  0  0  0
  6  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
  9 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
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 10 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
 29 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 45 47  1  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
 49 51  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 43 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 42 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
  1 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
M  CHG  8  16   1  18  -1  20   1  22  -1  24   1  26  -1  29   1  31  -1
M  CHG  8  33   1  35  -1  37   1  39  -1  49   1  51  -1  53   1  55  -1
M  CHG  6  57   1  59  -1  61   1  63  -1  65   1  67  -1
M  END
> <DATABASE_ID>
HMDB0255645

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)OCC1OC(OC2C(CO[N+]([O-])=O)OC(O[N+]([O-])=O)C(O[N+]([O-])=O)C2O[N+]([O-])=O)C(O[N+]([O-])=O)C(O[N+]([O-])=O)C1OC1OC(CO[N+]([O-])=O)C(O[N+]([O-])=O)C(O[N+]([O-])=O)C1O[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N11O38/c30-19(31)52-1-4-7(58-17-14(65-27(46)47)12(63-25(42)43)9(60-22(36)37)6(56-17)3-54-21(34)35)10(61-23(38)39)13(64-26(44)45)16(55-4)59-8-5(2-53-20(32)33)57-18(67-29(50)51)15(66-28(48)49)11(8)62-24(40)41/h4-18H,1-3H2

> <INCHI_KEY>
FJWGYAHXMCUOOM-UHFFFAOYSA-N

> <FORMULA>
C18H21N11O38

> <MOLECULAR_WEIGHT>
999.405

> <EXACT_MASS>
999.00489528

> <JCHEM_ACCEPTOR_COUNT>
38

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
71.33566183538107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(nitrooxy)-6-[(nitrooxy)methyl]-2-{[4,5,6-tris(nitrooxy)-2-[(nitrooxy)methyl]oxan-3-yl]oxy}-5-{[3,4,5-tris(nitrooxy)-6-[(nitrooxy)methyl]oxan-2-yl]oxy}oxan-4-yl nitrate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
1.20945054533333

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.70044914601234

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.931545604972563

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7034616808998755

> <JCHEM_POLAR_SURFACE_AREA>
622.22

> <JCHEM_REFRACTIVITY>
163.33780000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(nitrooxy)-6-[(nitrooxy)methyl]-2-{[4,5,6-tris(nitrooxy)-2-[(nitrooxy)methyl]oxan-3-yl]oxy}-5-{[3,4,5-tris(nitrooxy)-6-[(nitrooxy)methyl]oxan-2-yl]oxy}oxan-4-yl nitrate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255645
     RDKit          3D
Nitrocellulose
 88 90  0  0  0  0  0  0  0  0999 V2000
   -0.1315   -5.5783   -0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -4.9296    0.0249 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1055   -5.6306    1.0182 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5822   -3.5787   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -2.7587    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -1.3066    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -0.9794    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357    0.2130    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    0.2590    0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049    0.0192   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -1.0048   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -2.3564   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -2.3129    0.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -3.4588    1.5059 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.9998   -4.5576    1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -3.3582    2.5002 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.9088   -0.6586   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5362    0.5006   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585    0.4279   -2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140    0.5646   -2.4902 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.9499    1.5682   -2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7502   -0.4768   -3.2197 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.5438    1.6664   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    1.6768    0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    2.7482    1.6857 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2560    3.8858    1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    2.6358    3.0494 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.3979    1.3377   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    1.4423   -2.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    2.3199   -3.6141 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.7130    3.3965   -3.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.0246   -4.9447 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8357    1.3100    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    2.2901    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    3.6026    1.0101 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.8615    4.4189    1.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    4.0722   -0.2629 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2681    0.8586    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985    0.7043    2.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    1.4780    3.8759 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0633    2.4084    3.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    1.2456    5.1600 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9934   -0.3637    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    0.0137    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -0.4077    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    0.6583    1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407    0.3848    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2477    1.4551    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917    2.7397    1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6629    3.7943    1.7087 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.2057    4.4634    2.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8927    4.1250    1.2074 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.7577    0.3081   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1226    0.0008   -0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9630    0.8169   -1.4226 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.9711    0.3741   -2.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7044    2.1555   -1.5020 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8407   -0.7098   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -0.1318   -2.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -0.5871   -3.4108 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.1461   -1.2424   -3.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -0.3252   -4.2950 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9380   -1.3906   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -2.4193    0.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837   -3.7320    0.4956 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7009   -4.3632    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -4.3850   -0.7244 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1137   -2.9933    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -3.0523    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -1.1060   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -0.0089   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.2725   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666   -1.2335   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -2.7166   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464   -3.0492   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3861    0.6972   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    2.6165   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    2.1294   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    1.8487   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    1.6881    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -0.9068    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -0.9477    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812   -0.5669    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9437    1.4314    2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181    1.1740    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671    1.2815   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687   -1.5118   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -1.8623   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  0
 14 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
  8 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 47 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 53 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 58 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 43  6  1  0
 63 45  1  0
 28 10  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  0
  8 71  1  0
 10 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 18 76  1  0
 23 77  1  0
 28 78  1  0
 33 79  1  0
 38 80  1  0
 43 81  1  0
 45 82  1  0
 47 83  1  0
 48 84  1  0
 48 85  1  0
 53 86  1  0
 58 87  1  0
 63 88  1  0
M  CHG  8   2   1   3  -1  14   1  16  -1  20   1  22  -1  25   1  27  -1
M  CHG  8  30   1  32  -1  35   1  37  -1  40   1  42  -1  50   1  52  -1
M  CHG  6  55   1  57  -1  60   1  62  -1  65   1  67  -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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+1
HETATM   17  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -5.335  -4.620   0.000  0.00  0.00           N+1
HETATM   21  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+1
HETATM   25  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O-1
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+1
HETATM   30  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O-1
HETATM   32  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+1
HETATM   34  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+1
HETATM   38  O   UNK     0       7.295  -8.337   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+1
HETATM   50  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+1
HETATM   54  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O-1
HETATM   56  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      12.003  -0.770   0.000  0.00  0.00           N+1
HETATM   58  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O-1
HETATM   60  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+1
HETATM   62  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O-1
HETATM   64  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   65  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+1
HETATM   66  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O-1
CONECT    1    2   64                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   12   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   10   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    5   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    4   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    3   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   60                                                  
CONECT   43   42   44   56                                                  
CONECT   44   43   45   52                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   44   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   43   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   42   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64    1   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

COMPND    HMDB0255645
HETATM    1  O1  UNL     1      -0.131  -5.578  -0.835  1.00  0.00           O  
HETATM    2  N1  UNL     1       0.518  -4.930   0.025  1.00  0.00           N1+
HETATM    3  O2  UNL     1       1.105  -5.631   1.018  1.00  0.00           O1-
HETATM    4  O3  UNL     1       0.582  -3.579  -0.100  1.00  0.00           O  
HETATM    5  C1  UNL     1      -0.306  -2.759   0.635  1.00  0.00           C  
HETATM    6  C2  UNL     1      -0.061  -1.307   0.318  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.236  -0.979   0.669  1.00  0.00           O  
HETATM    8  C3  UNL     1       1.636   0.213   0.007  1.00  0.00           C  
HETATM    9  O5  UNL     1       2.972   0.259   0.072  1.00  0.00           O  
HETATM   10  C4  UNL     1       3.705   0.019  -1.055  1.00  0.00           C  
HETATM   11  C5  UNL     1       4.783  -1.005  -0.962  1.00  0.00           C  
HETATM   12  C6  UNL     1       4.286  -2.356  -0.471  1.00  0.00           C  
HETATM   13  O6  UNL     1       3.991  -2.313   0.908  1.00  0.00           O  
HETATM   14  N2  UNL     1       3.538  -3.459   1.506  1.00  0.00           N1+
HETATM   15  O7  UNL     1       4.000  -4.558   1.150  1.00  0.00           O  
HETATM   16  O8  UNL     1       2.570  -3.358   2.500  1.00  0.00           O1-
HETATM   17  O9  UNL     1       5.909  -0.659  -0.245  1.00  0.00           O  
HETATM   18  C7  UNL     1       6.536   0.501  -0.685  1.00  0.00           C  
HETATM   19  O10 UNL     1       6.958   0.428  -2.015  1.00  0.00           O  
HETATM   20  N3  UNL     1       8.214   0.565  -2.490  1.00  0.00           N1+
HETATM   21  O11 UNL     1       8.950   1.568  -2.327  1.00  0.00           O  
HETATM   22  O12 UNL     1       8.750  -0.477  -3.220  1.00  0.00           O1-
HETATM   23  C8  UNL     1       5.544   1.666  -0.486  1.00  0.00           C  
HETATM   24  O13 UNL     1       5.081   1.677   0.842  1.00  0.00           O  
HETATM   25  N4  UNL     1       5.177   2.748   1.686  1.00  0.00           N1+
HETATM   26  O14 UNL     1       5.256   3.886   1.192  1.00  0.00           O  
HETATM   27  O15 UNL     1       5.194   2.636   3.049  1.00  0.00           O1-
HETATM   28  C9  UNL     1       4.398   1.338  -1.383  1.00  0.00           C  
HETATM   29  O16 UNL     1       4.723   1.442  -2.746  1.00  0.00           O  
HETATM   30  N5  UNL     1       4.164   2.320  -3.614  1.00  0.00           N1+
HETATM   31  O17 UNL     1       3.713   3.396  -3.186  1.00  0.00           O  
HETATM   32  O18 UNL     1       4.095   2.025  -4.945  1.00  0.00           O1-
HETATM   33  C10 UNL     1       0.836   1.310   0.570  1.00  0.00           C  
HETATM   34  O19 UNL     1       1.564   2.290   1.270  1.00  0.00           O  
HETATM   35  N6  UNL     1       1.641   3.603   1.010  1.00  0.00           N1+
HETATM   36  O20 UNL     1       1.861   4.419   1.918  1.00  0.00           O  
HETATM   37  O21 UNL     1       1.479   4.072  -0.263  1.00  0.00           O1-
HETATM   38  C11 UNL     1      -0.268   0.859   1.524  1.00  0.00           C  
HETATM   39  O22 UNL     1       0.199   0.704   2.845  1.00  0.00           O  
HETATM   40  N7  UNL     1      -0.263   1.478   3.876  1.00  0.00           N1+
HETATM   41  O23 UNL     1      -1.063   2.408   3.683  1.00  0.00           O  
HETATM   42  O24 UNL     1       0.150   1.246   5.160  1.00  0.00           O1-
HETATM   43  C12 UNL     1      -0.993  -0.364   1.024  1.00  0.00           C  
HETATM   44  O25 UNL     1      -2.069   0.014   0.251  1.00  0.00           O  
HETATM   45  C13 UNL     1      -3.271  -0.408   0.805  1.00  0.00           C  
HETATM   46  O26 UNL     1      -4.102   0.658   1.128  1.00  0.00           O  
HETATM   47  C14 UNL     1      -5.441   0.385   0.969  1.00  0.00           C  
HETATM   48  C15 UNL     1      -6.248   1.455   1.672  1.00  0.00           C  
HETATM   49  O27 UNL     1      -5.992   2.740   1.153  1.00  0.00           O  
HETATM   50  N8  UNL     1      -6.663   3.794   1.709  1.00  0.00           N1+
HETATM   51  O28 UNL     1      -6.206   4.463   2.647  1.00  0.00           O  
HETATM   52  O29 UNL     1      -7.893   4.125   1.207  1.00  0.00           O1-
HETATM   53  C16 UNL     1      -5.758   0.308  -0.493  1.00  0.00           C  
HETATM   54  O30 UNL     1      -7.123   0.001  -0.718  1.00  0.00           O  
HETATM   55  N9  UNL     1      -7.963   0.817  -1.423  1.00  0.00           N1+
HETATM   56  O31 UNL     1      -8.971   0.374  -2.003  1.00  0.00           O  
HETATM   57  O32 UNL     1      -7.704   2.156  -1.502  1.00  0.00           O1-
HETATM   58  C17 UNL     1      -4.841  -0.710  -1.127  1.00  0.00           C  
HETATM   59  O33 UNL     1      -4.058  -0.132  -2.142  1.00  0.00           O  
HETATM   60  N10 UNL     1      -4.146  -0.587  -3.411  1.00  0.00           N1+
HETATM   61  O34 UNL     1      -5.146  -1.242  -3.778  1.00  0.00           O  
HETATM   62  O35 UNL     1      -3.128  -0.325  -4.295  1.00  0.00           O1-
HETATM   63  C18 UNL     1      -3.938  -1.391  -0.124  1.00  0.00           C  
HETATM   64  O36 UNL     1      -4.573  -2.419   0.596  1.00  0.00           O  
HETATM   65  N11 UNL     1      -4.184  -3.732   0.496  1.00  0.00           N1+
HETATM   66  O37 UNL     1      -3.701  -4.363   1.450  1.00  0.00           O  
HETATM   67  O38 UNL     1      -4.336  -4.385  -0.724  1.00  0.00           O1-
HETATM   68  H1  UNL     1      -0.114  -2.993   1.703  1.00  0.00           H  
HETATM   69  H2  UNL     1      -1.367  -3.052   0.464  1.00  0.00           H  
HETATM   70  H3  UNL     1      -0.215  -1.106  -0.782  1.00  0.00           H  
HETATM   71  H4  UNL     1       1.312  -0.009  -1.056  1.00  0.00           H  
HETATM   72  H5  UNL     1       3.061  -0.273  -1.933  1.00  0.00           H  
HETATM   73  H6  UNL     1       5.167  -1.233  -2.004  1.00  0.00           H  
HETATM   74  H7  UNL     1       3.482  -2.717  -1.104  1.00  0.00           H  
HETATM   75  H8  UNL     1       5.146  -3.049  -0.590  1.00  0.00           H  
HETATM   76  H9  UNL     1       7.386   0.697  -0.004  1.00  0.00           H  
HETATM   77  H10 UNL     1       5.992   2.616  -0.768  1.00  0.00           H  
HETATM   78  H11 UNL     1       3.609   2.129  -1.207  1.00  0.00           H  
HETATM   79  H12 UNL     1       0.305   1.849  -0.258  1.00  0.00           H  
HETATM   80  H13 UNL     1      -1.028   1.688   1.547  1.00  0.00           H  
HETATM   81  H14 UNL     1      -1.380  -0.907   1.911  1.00  0.00           H  
HETATM   82  H15 UNL     1      -3.036  -0.948   1.742  1.00  0.00           H  
HETATM   83  H16 UNL     1      -5.681  -0.567   1.476  1.00  0.00           H  
HETATM   84  H17 UNL     1      -5.944   1.431   2.737  1.00  0.00           H  
HETATM   85  H18 UNL     1      -7.318   1.174   1.631  1.00  0.00           H  
HETATM   86  H19 UNL     1      -5.567   1.281  -0.981  1.00  0.00           H  
HETATM   87  H20 UNL     1      -5.469  -1.512  -1.565  1.00  0.00           H  
HETATM   88  H21 UNL     1      -3.117  -1.862  -0.732  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5
CONECT    5    6   68   69
CONECT    6    7   43   70
CONECT    7    8
CONECT    8    9   33   71
CONECT    9   10
CONECT   10   11   28   72
CONECT   11   12   17   73
CONECT   12   13   74   75
CONECT   13   14
CONECT   14   15   15   16
CONECT   17   18
CONECT   18   19   23   76
CONECT   19   20
CONECT   20   21   21   22
CONECT   23   24   28   77
CONECT   24   25
CONECT   25   26   26   27
CONECT   28   29   78
CONECT   29   30
CONECT   30   31   31   32
CONECT   33   34   38   79
CONECT   34   35
CONECT   35   36   36   37
CONECT   38   39   43   80
CONECT   39   40
CONECT   40   41   41   42
CONECT   43   44   81
CONECT   44   45
CONECT   45   46   63   82
CONECT   46   47
CONECT   47   48   53   83
CONECT   48   49   84   85
CONECT   49   50
CONECT   50   51   51   52
CONECT   53   54   58   86
CONECT   54   55
CONECT   55   56   56   57
CONECT   58   59   63   87
CONECT   59   60
CONECT   60   61   61   62
CONECT   63   64   88
CONECT   64   65
CONECT   65   66   66   67
END

HMDB0255645
     RDKit          3D
Nitrocellulose
 88 90  0  0  0  0  0  0  0  0999 V2000
   -0.1315   -5.5783   -0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -4.9296    0.0249 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1055   -5.6306    1.0182 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5822   -3.5787   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -2.7587    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -1.3066    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -0.9794    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357    0.2130    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    0.2590    0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049    0.0192   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -1.0048   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -2.3564   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -2.3129    0.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -3.4588    1.5059 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.9998   -4.5576    1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -3.3582    2.5002 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.9088   -0.6586   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5362    0.5006   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585    0.4279   -2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140    0.5646   -2.4902 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.9499    1.5682   -2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7502   -0.4768   -3.2197 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.5438    1.6664   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    1.6768    0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    2.7482    1.6857 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2560    3.8858    1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    2.6358    3.0494 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.3979    1.3377   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    1.4423   -2.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    2.3199   -3.6141 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.7130    3.3965   -3.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.0246   -4.9447 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8357    1.3100    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    2.2901    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    3.6026    1.0101 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.8615    4.4189    1.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    4.0722   -0.2629 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2681    0.8586    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985    0.7043    2.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    1.4780    3.8759 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0633    2.4084    3.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    1.2456    5.1600 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9934   -0.3637    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    0.0137    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -0.4077    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    0.6583    1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407    0.3848    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2477    1.4551    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917    2.7397    1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6629    3.7943    1.7087 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.2057    4.4634    2.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8927    4.1250    1.2074 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.7577    0.3081   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1226    0.0008   -0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9630    0.8169   -1.4226 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.9711    0.3741   -2.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7044    2.1555   -1.5020 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.8407   -0.7098   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -0.1318   -2.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -0.5871   -3.4108 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.1461   -1.2424   -3.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -0.3252   -4.2950 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9380   -1.3906   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -2.4193    0.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837   -3.7320    0.4956 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7009   -4.3632    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -4.3850   -0.7244 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1137   -2.9933    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -3.0523    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -1.1060   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -0.0089   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.2725   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666   -1.2335   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -2.7166   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464   -3.0492   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3861    0.6972   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    2.6165   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    2.1294   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    1.8487   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    1.6881    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -0.9068    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -0.9477    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812   -0.5669    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9437    1.4314    2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181    1.1740    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671    1.2815   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687   -1.5118   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -1.8623   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  0
 14 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
  8 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 47 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 53 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 58 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 43  6  1  0
 63 45  1  0
 28 10  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  0
  8 71  1  0
 10 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 18 76  1  0
 23 77  1  0
 28 78  1  0
 33 79  1  0
 38 80  1  0
 43 81  1  0
 45 82  1  0
 47 83  1  0
 48 84  1  0
 48 85  1  0
 53 86  1  0
 58 87  1  0
 63 88  1  0
M  CHG  8   2   1   3  -1  14   1  16  -1  20   1  22  -1  25   1  27  -1
M  CHG  8  30   1  32  -1  35   1  37  -1  40   1  42  -1  50   1  52  -1
M  CHG  6  55   1  57  -1  60   1  62  -1  65   1  67  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₁N₁₁O₃₈

Average Molecular Weight

999.405

Monoisotopic Molecular Weight

999.00489528

IUPAC Name

3-(nitrooxy)-6-[(nitrooxy)methyl]-2-{[4,5,6-tris(nitrooxy)-2-[(nitrooxy)methyl]oxan-3-yl]oxy}-5-{[3,4,5-tris(nitrooxy)-6-[(nitrooxy)methyl]oxan-2-yl]oxy}oxan-4-yl nitrate

Traditional Name

3-(nitrooxy)-6-[(nitrooxy)methyl]-2-{[4,5,6-tris(nitrooxy)-2-[(nitrooxy)methyl]oxan-3-yl]oxy}-5-{[3,4,5-tris(nitrooxy)-6-[(nitrooxy)methyl]oxan-2-yl]oxy}oxan-4-yl nitrate

CAS Registry Number

Not Available

SMILES

[O-][N+](=O)OCC1OC(OC2C(CO[N+]([O-])=O)OC(O[N+]([O-])=O)C(O[N+]([O-])=O)C2O[N+]([O-])=O)C(O[N+]([O-])=O)C(O[N+]([O-])=O)C1OC1OC(CO[N+]([O-])=O)C(O[N+]([O-])=O)C(O[N+]([O-])=O)C1O[N+]([O-])=O

InChI Identifier

InChI=1S/C18H21N11O38/c30-19(31)52-1-4-7(58-17-14(65-27(46)47)12(63-25(42)43)9(60-22(36)37)6(56-17)3-54-21(34)35)10(61-23(38)39)13(64-26(44)45)16(55-4)59-8-5(2-53-20(32)33)57-18(67-29(50)51)15(66-28(48)49)11(8)62-24(40)41/h4-18H,1-3H2

InChI Key

FJWGYAHXMCUOOM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Organic nitrate
Alkyl nitrate
Organic nitric acid or derivatives
Organic nitro compound
Organoheterocyclic compound
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Oxacycle
Acetal
Organic salt
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic cation
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.45	ALOGPS
logP	1.21	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	18.93	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	38	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	622.22 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	163.34 m³·mol⁻¹	ChemAxon
Polarizability	71.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	221.009	30932474
DeepCCS	[M-H]-	219.285	30932474
DeepCCS	[M-2H]-	253.317	30932474
DeepCCS	[M+Na]+	227.41	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nitrocellulose

METLIN ID

Not Available

PubChem Compound

74981698

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 Nitrocellulose (HMDB0255645)

MOL for HMDB0255645 (Nitrocellulose)

3D MOL for HMDB0255645 (Nitrocellulose)

3D SDF for HMDB0255645 (Nitrocellulose)

3D-SDF for HMDB0255645 (Nitrocellulose)

PDB for HMDB0255645 (Nitrocellulose)

3D PDB for HMDB0255645 (Nitrocellulose)

SMILES for HMDB0255645 (Nitrocellulose)

INCHI for HMDB0255645 (Nitrocellulose)

Structure for HMDB0255645 (Nitrocellulose)

3D Structure for HMDB0255645 (Nitrocellulose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices