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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:27:11 UTC

Update Date

2021-09-26 23:02:59 UTC

HMDB ID

HMDB0251147

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diazeniumdiolate

Description

Diazeniumdiolate belongs to the class of organic compounds known as quaternary ammonium salts. Quaternary ammonium salts are compounds containing positively charged polyatomic ion of the structure NR4+, R being an alkyl group or an aryl group. Based on a literature review a significant number of articles have been published on Diazeniumdiolate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diazeniumdiolate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diazeniumdiolate 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

  Mrv1652309112110272D          

 36 35  0  0  0  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   11.2401    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.7565   11.6526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   12.4776    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   30.1855   11.6526    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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 33 36  1  0  0  0  0
M  CHG  4  13   1  33   1  35  -1  36  -1
M  END

HMDB0251147
     RDKit          3D
Diazeniumdiolate
100 99  0  0  0  0  0  0  0  0999 V2000
  -10.1723   -0.2548   -3.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6485   -0.3581   -2.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9186   -1.7397   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5401   -2.2004   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0979   -1.6106    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9762   -0.2130    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6499    0.3820    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6624    0.4738    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671    1.1428    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728    0.4476    2.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438   -0.9520    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -1.1819    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378   -0.5153    0.8260 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2033   -0.9864    1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    0.1201    2.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    1.2214    2.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    1.1068    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    0.2459    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    0.1875    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    1.3622   -0.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    2.4433    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877    2.0204    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015    1.5262    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093    2.5376   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586    2.0206   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512    0.7949   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166    0.3088   -2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035   -0.0427   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7185   -0.5207   -2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522   -0.8839   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5410   -1.9808   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1590   -3.2679   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    1.4365   -1.7240 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.5452    2.4962   -2.4347 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6472    0.4911   -2.2562 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    0.5691   -3.6191 O   0  0  0  0  0  1  0  0  0  0  0  0
  -11.2580   -0.0381   -3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6274    0.5236   -4.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0416   -1.2085   -3.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1150    0.4635   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5635   -0.1211   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3525   -2.4133   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9943   -1.9808   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4394   -2.3437   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8801   -3.3385   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6261   -2.2174    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1931   -1.9538    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5976   -0.1085    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5868    0.4788    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2192   -0.1683    2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8100    1.4309    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0958    1.2312   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677   -0.4028   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481    1.3351    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742    2.1554    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514    0.4276    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343    1.1077    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016   -1.3318    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603   -1.5698    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -2.2890    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.9832   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    0.5288    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -0.7440   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -1.6105    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -1.6851    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -0.3017    3.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    0.5378    3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    2.0369    3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    1.7681    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    1.0198    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290    2.2090    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746    0.5908   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -0.8308    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -0.2950    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.6199   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.9242    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    3.2610   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    1.2191    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    2.8745    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    1.2026    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    0.5969    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830    2.7516   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    3.4889    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902    2.8555   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1490    1.8119   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -0.0173   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    1.0486   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7361    1.1138   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -0.5641   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610   -0.8882   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7578    0.8194   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4816   -1.3354   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0625    0.3545   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7000   -1.2530   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1642    0.0138   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7742   -1.6937    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4922   -2.1583    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0391   -3.1603   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9081   -4.0661   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1920   -3.6193   -0.5330 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  1  0
 17 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  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 33 35  2  3
 35 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 32100  1  0
M  CHG  4  13   1  33   1  34  -1  36  -1
M  END

  Mrv1652309112110272D          

 36 35  0  0  0  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   11.2401    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.7565   11.6526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   12.4776    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   30.1855   11.6526    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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 33 36  1  0  0  0  0
M  CHG  4  13   1  33   1  35  -1  36  -1
M  END
> <DATABASE_ID>
HMDB0251147

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC[NH2+]CCCCCCN(CCCCCCCCCCCC)[N+]([O-])=N[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C30H64N4O2/c1-3-5-7-9-11-13-15-17-19-23-27-31-28-24-20-22-26-30-33(34(36)32-35)29-25-21-18-16-14-12-10-8-6-4-2/h31,35H,3-30H2,1-2H3

> <INCHI_KEY>
MUMXDRRTIYLYMY-UHFFFAOYSA-N

> <FORMULA>
C30H64N4O2

> <MOLECULAR_WEIGHT>
512.868

> <EXACT_MASS>
512.502927317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.65040418412084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({dodecyl[6-(dodecylazaniumyl)hexyl]amino}-oxo-$l^{5}-azanylidene)(oxido)amine

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
8.672517549068527

> <ALOGPS_LOGS>
-7.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.447842449729663

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.720251741150351

> <JCHEM_PKA_STRONGEST_BASIC>
10.755923433118825

> <JCHEM_POLAR_SURFACE_AREA>
81.34

> <JCHEM_REFRACTIVITY>
169.72629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.54e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{dodecyl[6-(dodecylammonio)hexyl]amino-oxo-$l^{5}-azanylidene}(oxido)amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251147
     RDKit          3D
Diazeniumdiolate
100 99  0  0  0  0  0  0  0  0999 V2000
  -10.1723   -0.2548   -3.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6485   -0.3581   -2.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9186   -1.7397   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5401   -2.2004   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0979   -1.6106    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9762   -0.2130    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6499    0.3820    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6624    0.4738    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671    1.1428    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728    0.4476    2.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438   -0.9520    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -1.1819    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378   -0.5153    0.8260 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2033   -0.9864    1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    0.1201    2.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    1.2214    2.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    1.1068    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    0.2459    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    0.1875    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    1.3622   -0.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    2.4433    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877    2.0204    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015    1.5262    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093    2.5376   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586    2.0206   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512    0.7949   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166    0.3088   -2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035   -0.0427   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7185   -0.5207   -2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522   -0.8839   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5410   -1.9808   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1590   -3.2679   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    1.4365   -1.7240 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.5452    2.4962   -2.4347 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6472    0.4911   -2.2562 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    0.5691   -3.6191 O   0  0  0  0  0  1  0  0  0  0  0  0
  -11.2580   -0.0381   -3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6274    0.5236   -4.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0416   -1.2085   -3.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1150    0.4635   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5635   -0.1211   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3525   -2.4133   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9943   -1.9808   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4394   -2.3437   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8801   -3.3385   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6261   -2.2174    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1931   -1.9538    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5976   -0.1085    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5868    0.4788    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2192   -0.1683    2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8100    1.4309    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0958    1.2312   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677   -0.4028   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481    1.3351    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742    2.1554    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514    0.4276    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343    1.1077    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016   -1.3318    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603   -1.5698    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -2.2890    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.9832   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    0.5288    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -0.7440   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -1.6105    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -1.6851    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -0.3017    3.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    0.5378    3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    2.0369    3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    1.7681    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    1.0198    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290    2.2090    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746    0.5908   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -0.8308    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -0.2950    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.6199   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.9242    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    3.2610   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    1.2191    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    2.8745    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    1.2026    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    0.5969    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830    2.7516   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    3.4889    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902    2.8555   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1490    1.8119   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -0.0173   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    1.0486   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7361    1.1138   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -0.5641   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610   -0.8882   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7578    0.8194   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4816   -1.3354   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0625    0.3545   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7000   -1.2530   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1642    0.0138   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7742   -1.6937    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4922   -2.1583    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0391   -3.1603   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9081   -4.0661   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1920   -3.6193   -0.5330 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  1  0
 17 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  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 33 35  2  3
 35 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 32100  1  0
M  CHG  4  13   1  33   1  34  -1  36  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      29.673  18.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      45.677  18.672   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      47.010  19.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.344  18.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      55.013  19.442   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      71.017  19.442   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      55.013  20.982   0.000  0.00  0.00           N+1
HETATM   34  N   UNK     0      53.679  21.752   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      53.679  23.292   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0      56.346  21.752   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   20   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0251147
HETATM    1  C1  UNL     1     -10.172  -0.255  -3.479  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.648  -0.358  -2.026  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.919  -1.740  -1.594  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.540  -2.200  -0.249  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.098  -1.611   0.958  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.976  -0.213   1.368  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.650   0.382   1.653  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.662   0.474   0.546  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.367   1.143   1.003  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.673   0.448   2.111  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.244  -0.952   1.870  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.292  -1.182   0.756  1.00  0.00           C  
HETATM   13  N1  UNL     1      -3.038  -0.515   0.826  1.00  0.00           N1+
HETATM   14  C13 UNL     1      -2.203  -0.986   1.917  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.762   0.120   2.788  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.006   1.221   2.215  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.344   1.107   1.645  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.657   0.246   0.513  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.082   0.187   0.110  1.00  0.00           C  
HETATM   20  N2  UNL     1       2.740   1.362  -0.304  1.00  0.00           N  
HETATM   21  C19 UNL     1       3.168   2.443   0.506  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.288   2.020   1.442  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.501   1.526   0.724  1.00  0.00           C  
HETATM   24  C22 UNL     1       6.109   2.538  -0.201  1.00  0.00           C  
HETATM   25  C23 UNL     1       7.359   2.021  -0.878  1.00  0.00           C  
HETATM   26  C24 UNL     1       7.151   0.795  -1.698  1.00  0.00           C  
HETATM   27  C25 UNL     1       8.417   0.309  -2.357  1.00  0.00           C  
HETATM   28  C26 UNL     1       9.504  -0.043  -1.389  1.00  0.00           C  
HETATM   29  C27 UNL     1      10.719  -0.521  -2.157  1.00  0.00           C  
HETATM   30  C28 UNL     1      11.852  -0.884  -1.250  1.00  0.00           C  
HETATM   31  C29 UNL     1      11.541  -1.981  -0.274  1.00  0.00           C  
HETATM   32  C30 UNL     1      11.159  -3.268  -0.951  1.00  0.00           C  
HETATM   33  N3  UNL     1       2.998   1.436  -1.724  1.00  0.00           N1+
HETATM   34  O1  UNL     1       2.545   2.496  -2.435  1.00  0.00           O1-
HETATM   35  N4  UNL     1       3.647   0.491  -2.256  1.00  0.00           N  
HETATM   36  O2  UNL     1       3.889   0.569  -3.619  1.00  0.00           O1-
HETATM   37  H1  UNL     1     -11.258  -0.038  -3.476  1.00  0.00           H  
HETATM   38  H2  UNL     1      -9.627   0.524  -4.019  1.00  0.00           H  
HETATM   39  H3  UNL     1     -10.042  -1.209  -3.999  1.00  0.00           H  
HETATM   40  H4  UNL     1     -10.115   0.463  -1.504  1.00  0.00           H  
HETATM   41  H5  UNL     1      -8.563  -0.121  -2.119  1.00  0.00           H  
HETATM   42  H6  UNL     1      -9.352  -2.413  -2.325  1.00  0.00           H  
HETATM   43  H7  UNL     1     -10.994  -1.981  -1.849  1.00  0.00           H  
HETATM   44  H8  UNL     1      -8.439  -2.344  -0.189  1.00  0.00           H  
HETATM   45  H9  UNL     1      -9.880  -3.338  -0.253  1.00  0.00           H  
HETATM   46  H10 UNL     1      -9.626  -2.217   1.841  1.00  0.00           H  
HETATM   47  H11 UNL     1     -11.193  -1.954   1.113  1.00  0.00           H  
HETATM   48  H12 UNL     1     -10.598  -0.109   2.348  1.00  0.00           H  
HETATM   49  H13 UNL     1     -10.587   0.479   0.708  1.00  0.00           H  
HETATM   50  H14 UNL     1      -8.219  -0.168   2.547  1.00  0.00           H  
HETATM   51  H15 UNL     1      -8.810   1.431   2.087  1.00  0.00           H  
HETATM   52  H16 UNL     1      -8.096   1.231  -0.184  1.00  0.00           H  
HETATM   53  H17 UNL     1      -7.468  -0.403  -0.046  1.00  0.00           H  
HETATM   54  H18 UNL     1      -5.748   1.335   0.126  1.00  0.00           H  
HETATM   55  H19 UNL     1      -6.674   2.155   1.383  1.00  0.00           H  
HETATM   56  H20 UNL     1      -6.351   0.428   3.010  1.00  0.00           H  
HETATM   57  H21 UNL     1      -4.834   1.108   2.441  1.00  0.00           H  
HETATM   58  H22 UNL     1      -4.802  -1.332   2.821  1.00  0.00           H  
HETATM   59  H23 UNL     1      -6.160  -1.570   1.732  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.072  -2.289   0.733  1.00  0.00           H  
HETATM   61  H25 UNL     1      -4.725  -0.983  -0.251  1.00  0.00           H  
HETATM   62  H26 UNL     1      -3.114   0.529   0.811  1.00  0.00           H  
HETATM   63  H27 UNL     1      -2.525  -0.744  -0.064  1.00  0.00           H  
HETATM   64  H28 UNL     1      -1.408  -1.611   1.529  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.836  -1.685   2.576  1.00  0.00           H  
HETATM   66  H30 UNL     1      -1.218  -0.302   3.705  1.00  0.00           H  
HETATM   67  H31 UNL     1      -2.697   0.538   3.292  1.00  0.00           H  
HETATM   68  H32 UNL     1      -0.915   2.037   3.033  1.00  0.00           H  
HETATM   69  H33 UNL     1      -1.673   1.768   1.470  1.00  0.00           H  
HETATM   70  H34 UNL     1       1.079   1.020   2.486  1.00  0.00           H  
HETATM   71  H35 UNL     1       0.529   2.209   1.277  1.00  0.00           H  
HETATM   72  H36 UNL     1       0.075   0.591  -0.398  1.00  0.00           H  
HETATM   73  H37 UNL     1       0.355  -0.831   0.644  1.00  0.00           H  
HETATM   74  H38 UNL     1       2.653  -0.295   0.975  1.00  0.00           H  
HETATM   75  H39 UNL     1       2.144  -0.620  -0.695  1.00  0.00           H  
HETATM   76  H40 UNL     1       2.426   2.924   1.115  1.00  0.00           H  
HETATM   77  H41 UNL     1       3.616   3.261  -0.157  1.00  0.00           H  
HETATM   78  H42 UNL     1       3.919   1.219   2.094  1.00  0.00           H  
HETATM   79  H43 UNL     1       4.539   2.875   2.103  1.00  0.00           H  
HETATM   80  H44 UNL     1       6.244   1.203   1.481  1.00  0.00           H  
HETATM   81  H45 UNL     1       5.244   0.597   0.157  1.00  0.00           H  
HETATM   82  H46 UNL     1       5.383   2.752  -1.026  1.00  0.00           H  
HETATM   83  H47 UNL     1       6.308   3.489   0.324  1.00  0.00           H  
HETATM   84  H48 UNL     1       7.790   2.856  -1.492  1.00  0.00           H  
HETATM   85  H49 UNL     1       8.149   1.812  -0.114  1.00  0.00           H  
HETATM   86  H50 UNL     1       6.691  -0.017  -1.086  1.00  0.00           H  
HETATM   87  H51 UNL     1       6.445   1.049  -2.520  1.00  0.00           H  
HETATM   88  H52 UNL     1       8.736   1.114  -3.063  1.00  0.00           H  
HETATM   89  H53 UNL     1       8.144  -0.564  -2.979  1.00  0.00           H  
HETATM   90  H54 UNL     1       9.161  -0.888  -0.755  1.00  0.00           H  
HETATM   91  H55 UNL     1       9.758   0.819  -0.748  1.00  0.00           H  
HETATM   92  H56 UNL     1      10.482  -1.335  -2.840  1.00  0.00           H  
HETATM   93  H57 UNL     1      11.062   0.355  -2.770  1.00  0.00           H  
HETATM   94  H58 UNL     1      12.700  -1.253  -1.878  1.00  0.00           H  
HETATM   95  H59 UNL     1      12.164   0.014  -0.693  1.00  0.00           H  
HETATM   96  H60 UNL     1      10.774  -1.694   0.483  1.00  0.00           H  
HETATM   97  H61 UNL     1      12.492  -2.158   0.302  1.00  0.00           H  
HETATM   98  H62 UNL     1      11.039  -3.160  -2.053  1.00  0.00           H  
HETATM   99  H63 UNL     1      11.908  -4.066  -0.777  1.00  0.00           H  
HETATM  100  H64 UNL     1      10.192  -3.619  -0.533  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   60   61
CONECT   13   14   62   63
CONECT   14   15   64   65
CONECT   15   16   66   67
CONECT   16   17   68   69
CONECT   17   18   70   71
CONECT   18   19   72   73
CONECT   19   20   74   75
CONECT   20   21   33
CONECT   21   22   76   77
CONECT   22   23   78   79
CONECT   23   24   80   81
CONECT   24   25   82   83
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   98   99  100
CONECT   33   34   35   35
CONECT   35   36
END

HMDB0251147
     RDKit          3D
Diazeniumdiolate
100 99  0  0  0  0  0  0  0  0999 V2000
  -10.1723   -0.2548   -3.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6485   -0.3581   -2.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9186   -1.7397   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5401   -2.2004   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0979   -1.6106    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9762   -0.2130    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6499    0.3820    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6624    0.4738    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671    1.1428    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728    0.4476    2.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438   -0.9520    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -1.1819    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378   -0.5153    0.8260 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2033   -0.9864    1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    0.1201    2.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    1.2214    2.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    1.1068    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    0.2459    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    0.1875    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    1.3622   -0.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    2.4433    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877    2.0204    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015    1.5262    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093    2.5376   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586    2.0206   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512    0.7949   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166    0.3088   -2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035   -0.0427   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7185   -0.5207   -2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522   -0.8839   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5410   -1.9808   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1590   -3.2679   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    1.4365   -1.7240 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.5452    2.4962   -2.4347 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6472    0.4911   -2.2562 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    0.5691   -3.6191 O   0  0  0  0  0  1  0  0  0  0  0  0
  -11.2580   -0.0381   -3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6274    0.5236   -4.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0416   -1.2085   -3.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1150    0.4635   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5635   -0.1211   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3525   -2.4133   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9943   -1.9808   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4394   -2.3437   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8801   -3.3385   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6261   -2.2174    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1931   -1.9538    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5976   -0.1085    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5868    0.4788    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2192   -0.1683    2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8100    1.4309    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0958    1.2312   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677   -0.4028   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481    1.3351    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742    2.1554    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514    0.4276    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343    1.1077    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016   -1.3318    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603   -1.5698    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -2.2890    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.9832   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    0.5288    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -0.7440   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -1.6105    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -1.6851    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -0.3017    3.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    0.5378    3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    2.0369    3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    1.7681    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    1.0198    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290    2.2090    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746    0.5908   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -0.8308    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -0.2950    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.6199   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.9242    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    3.2610   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    1.2191    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    2.8745    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    1.2026    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    0.5969    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830    2.7516   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    3.4889    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902    2.8555   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1490    1.8119   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -0.0173   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    1.0486   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7361    1.1138   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -0.5641   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610   -0.8882   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7578    0.8194   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4816   -1.3354   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0625    0.3545   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7000   -1.2530   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1642    0.0138   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7742   -1.6937    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4922   -2.1583    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0391   -3.1603   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9081   -4.0661   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1920   -3.6193   -0.5330 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
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 29 30  1  0
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 31 32  1  0
 20 33  1  0
 33 34  1  0
 33 35  2  3
 35 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
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 13 62  1  0
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 15 66  1  0
 15 67  1  0
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 24 83  1  0
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 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 32100  1  0
M  CHG  4  13   1  33   1  34  -1  36  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diazeniumdiolic acid	Generator

Chemical Formula

C₃₀H₆₄N₄O₂

Average Molecular Weight

512.868

Monoisotopic Molecular Weight

512.502927317

IUPAC Name

({dodecyl[6-(dodecylazaniumyl)hexyl]amino}-oxo-$l^{5}-azanylidene)(oxido)amine

Traditional Name

{dodecyl[6-(dodecylammonio)hexyl]amino-oxo-$l^{5}-azanylidene}(oxido)amine

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC[NH2+]CCCCCCN(CCCCCCCCCCCC)[N+]([O-])=N[O-]

InChI Identifier

InChI=1S/C30H64N4O2/c1-3-5-7-9-11-13-15-17-19-23-27-31-28-24-20-22-26-30-33(34(36)32-35)29-25-21-18-16-14-12-10-8-6-4-2/h31,35H,3-30H2,1-2H3

InChI Key

MUMXDRRTIYLYMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quaternary ammonium salts. Quaternary ammonium salts are compounds containing positively charged polyatomic ion of the structure NR4+, R being an alkyl group or an aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Quaternary ammonium salts

Alternative Parents

Substituents

Quaternary ammonium salt
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.38	ALOGPS
logP	8.67	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Acidic)	8.72	ChemAxon
pKa (Strongest Basic)	10.76	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.34 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	169.73 m³·mol⁻¹	ChemAxon
Polarizability	69.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	228.279	30932474
DeepCCS	[M-H]-	224.36	30932474
DeepCCS	[M-2H]-	260.803	30932474
DeepCCS	[M+Na]+	237.094	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diazeniumdiolate	CCCCCCCCCCCC[NH2+]CCCCCCN(CCCCCCCCCCCC)[N+]([O-])=N[O-]	4728.6	Standard polar	33892256
Diazeniumdiolate	CCCCCCCCCCCC[NH2+]CCCCCCN(CCCCCCCCCCCC)[N+]([O-])=N[O-]	3457.9	Standard non polar	33892256
Diazeniumdiolate	CCCCCCCCCCCC[NH2+]CCCCCCN(CCCCCCCCCCCC)[N+]([O-])=N[O-]	3905.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diazeniumdiolate,1TMS,isomer #1	CCCCCCCCCCCCN(CCCCCC[NH+](CCCCCCCCCCCC)[Si](C)(C)C)[N+]([O-])=N[O-]	3784.6	Semi standard non polar	33892256
Diazeniumdiolate,1TMS,isomer #1	CCCCCCCCCCCCN(CCCCCC[NH+](CCCCCCCCCCCC)[Si](C)(C)C)[N+]([O-])=N[O-]	3960.0	Standard non polar	33892256
Diazeniumdiolate,1TMS,isomer #1	CCCCCCCCCCCCN(CCCCCC[NH+](CCCCCCCCCCCC)[Si](C)(C)C)[N+]([O-])=N[O-]	4358.8	Standard polar	33892256
Diazeniumdiolate,2TMS,isomer #1	CCCCCCCCCCCCN(CCCCCC[N+](CCCCCCCCCCCC)([Si](C)(C)C)[Si](C)(C)C)[N+]([O-])=N[O-]	4045.5	Semi standard non polar	33892256
Diazeniumdiolate,2TMS,isomer #1	CCCCCCCCCCCCN(CCCCCC[N+](CCCCCCCCCCCC)([Si](C)(C)C)[Si](C)(C)C)[N+]([O-])=N[O-]	4137.9	Standard non polar	33892256
Diazeniumdiolate,2TMS,isomer #1	CCCCCCCCCCCCN(CCCCCC[N+](CCCCCCCCCCCC)([Si](C)(C)C)[Si](C)(C)C)[N+]([O-])=N[O-]	4632.4	Standard polar	33892256
Diazeniumdiolate,1TBDMS,isomer #1	CCCCCCCCCCCCN(CCCCCC[NH+](CCCCCCCCCCCC)[Si](C)(C)C(C)(C)C)[N+]([O-])=N[O-]	4075.0	Semi standard non polar	33892256
Diazeniumdiolate,1TBDMS,isomer #1	CCCCCCCCCCCCN(CCCCCC[NH+](CCCCCCCCCCCC)[Si](C)(C)C(C)(C)C)[N+]([O-])=N[O-]	4128.0	Standard non polar	33892256
Diazeniumdiolate,1TBDMS,isomer #1	CCCCCCCCCCCCN(CCCCCC[NH+](CCCCCCCCCCCC)[Si](C)(C)C(C)(C)C)[N+]([O-])=N[O-]	4406.4	Standard polar	33892256
Diazeniumdiolate,2TBDMS,isomer #1	CCCCCCCCCCCCN(CCCCCC[N+](CCCCCCCCCCCC)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[N+]([O-])=N[O-]	4479.1	Semi standard non polar	33892256
Diazeniumdiolate,2TBDMS,isomer #1	CCCCCCCCCCCCN(CCCCCC[N+](CCCCCCCCCCCC)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[N+]([O-])=N[O-]	4491.4	Standard non polar	33892256
Diazeniumdiolate,2TBDMS,isomer #1	CCCCCCCCCCCCN(CCCCCC[N+](CCCCCCCCCCCC)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[N+]([O-])=N[O-]	4867.4	Standard polar	33892256

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

Not Available

METLIN ID

Not Available

PubChem Compound

136791992

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 Diazeniumdiolate (HMDB0251147)

MOL for HMDB0251147 (Diazeniumdiolate)

3D MOL for HMDB0251147 (Diazeniumdiolate)

3D SDF for HMDB0251147 (Diazeniumdiolate)

3D-SDF for HMDB0251147 (Diazeniumdiolate)

PDB for HMDB0251147 (Diazeniumdiolate)

3D PDB for HMDB0251147 (Diazeniumdiolate)

SMILES for HMDB0251147 (Diazeniumdiolate)

INCHI for HMDB0251147 (Diazeniumdiolate)

Structure for HMDB0251147 (Diazeniumdiolate)

3D Structure for HMDB0251147 (Diazeniumdiolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized