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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:27:21 UTC

Update Date

2021-09-26 23:03:00 UTC

HMDB ID

HMDB0251150

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diaziquone

Description

diaziquone, also known as AZQ or CI 904, belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. Based on a literature review a significant number of articles have been published on diaziquone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diaziquone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diaziquone 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

  Mrv1533004261506462D          

 26 28  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  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
   -2.1434    1.2375    0.0000 N   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
    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 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
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0251150
     RDKit          3D
Diaziquone
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.8955    3.1501    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513    2.9835   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379    2.7990   -1.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    1.6641   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    1.0007   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    1.5178   -0.7434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    0.6398   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3950    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.8941    0.9614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.9902    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.8318    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -1.2045    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -2.2128    1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -0.8798    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.7648    0.7766 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -1.9295    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119   -1.2407    0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -3.0529    1.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133   -3.1679    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2487   -1.9705    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    0.1560   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    0.6608   -0.9389 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    0.7573   -2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614    1.5508   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    0.9550   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    1.9591   -1.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    3.5688    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7569    3.8705    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    2.2034    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970    2.0918   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    3.9010   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    2.3309   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -0.1980    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303   -1.5520    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -2.9163    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148   -1.6178    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -2.5828    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548   -4.1274    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -3.2307    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.4100    2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -1.3039    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160   -2.3451    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -0.2065   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    1.2724   -2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    2.6347   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    1.3576   -0.2166 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 25  7  1  0
 11  9  1  0
 24 22  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 15 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
M  END

  Mrv1533004261506462D          

 26 28  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  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
   -2.1434    1.2375    0.0000 N   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
    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 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
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251150

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24)

> <INCHI_KEY>
WVYXNIXAMZOZFK-UHFFFAOYSA-N

> <FORMULA>
C16H20N4O6

> <MOLECULAR_WEIGHT>
364.358

> <EXACT_MASS>
364.13828438

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.22608249175615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl N-[2,5-bis(aziridin-1-yl)-4-[(ethoxycarbonyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.7211423953333348

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.651317903723255

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.938565497222372

> <JCHEM_PKA_STRONGEST_BASIC>
-8.414934152699965

> <JCHEM_POLAR_SURFACE_AREA>
116.82000000000002

> <JCHEM_REFRACTIVITY>
93.36100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diaziquone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251150
     RDKit          3D
Diaziquone
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.8955    3.1501    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513    2.9835   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379    2.7990   -1.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    1.6641   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    1.0007   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    1.5178   -0.7434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    0.6398   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3950    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.8941    0.9614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.9902    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.8318    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -1.2045    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -2.2128    1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -0.8798    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.7648    0.7766 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -1.9295    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119   -1.2407    0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -3.0529    1.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133   -3.1679    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2487   -1.9705    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    0.1560   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    0.6608   -0.9389 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    0.7573   -2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614    1.5508   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    0.9550   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    1.9591   -1.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    3.5688    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7569    3.8705    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    2.2034    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970    2.0918   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    3.9010   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    2.3309   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -0.1980    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303   -1.5520    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -2.9163    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148   -1.6178    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -2.5828    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548   -4.1274    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -3.2307    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.4100    2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -1.3039    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160   -2.3451    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -0.2065   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    1.2724   -2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    2.6347   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    1.3576   -0.2166 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 25  7  1  0
 11  9  1  0
 24 22  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 15 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104   0.976   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -4.001   5.390   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -5.541   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.771   6.724   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15   17                                                       
CONECT   17   16   15                                                       
CONECT   18   11   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    8   25   26                                                  
CONECT   25   24   26                                                       
CONECT   26   25   24                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0251150
HETATM    1  C1  UNL     1      -5.895   3.150   0.262  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.551   2.983  -1.201  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.138   2.799  -1.304  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.560   1.664  -0.627  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.389   1.001  -0.043  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.226   1.518  -0.743  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.223   0.640  -0.309  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.420  -0.395   0.426  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.636  -0.894   0.961  1.00  0.00           N  
HETATM   10  C6  UNL     1      -3.575  -0.990   2.052  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.817  -1.832   0.893  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.223  -1.204   0.782  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.460  -2.213   1.505  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.161  -0.880   0.337  1.00  0.00           C  
HETATM   15  N3  UNL     1       2.144  -1.765   0.777  1.00  0.00           N  
HETATM   16  C10 UNL     1       3.495  -1.930   0.667  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.312  -1.241   0.065  1.00  0.00           O  
HETATM   18  O5  UNL     1       4.112  -3.053   1.328  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.513  -3.168   1.175  1.00  0.00           C  
HETATM   20  C12 UNL     1       6.249  -1.970   1.711  1.00  0.00           C  
HETATM   21  C13 UNL     1       1.361   0.156  -0.399  1.00  0.00           C  
HETATM   22  N4  UNL     1       2.579   0.661  -0.939  1.00  0.00           N  
HETATM   23  C14 UNL     1       3.551   0.757  -2.094  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.761   1.551  -0.948  1.00  0.00           C  
HETATM   25  C16 UNL     1       0.163   0.955  -0.748  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.387   1.959  -1.466  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.041   3.569   0.840  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.757   3.870   0.338  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.260   2.203   0.655  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.097   2.092  -1.571  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.856   3.901  -1.720  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.770   2.331  -1.369  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.266  -0.198   2.324  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.230  -1.552   2.977  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.520  -2.916   0.884  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.615  -1.618   0.207  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.703  -2.583   1.405  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.855  -4.127   1.575  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.684  -3.231   0.060  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.656  -1.410   2.462  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.528  -1.304   0.869  1.00  0.00           H  
HETATM   42  H16 UNL     1       7.216  -2.345   2.131  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.968  -0.206  -2.350  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.084   1.272  -2.998  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.486   2.635  -0.981  1.00  0.00           H  
HETATM   46  H20 UNL     1       4.557   1.358  -0.217  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   32
CONECT    7    8    8   25
CONECT    8    9   12
CONECT    9   10   11
CONECT   10   11   33   34
CONECT   11   35   36
CONECT   12   13   13   14
CONECT   14   15   21   21
CONECT   15   16   37
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   38   39
CONECT   20   40   41   42
CONECT   21   22   25
CONECT   22   23   24
CONECT   23   24   43   44
CONECT   24   45   46
CONECT   25   26   26
END

HMDB0251150
     RDKit          3D
Diaziquone
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.8955    3.1501    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513    2.9835   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379    2.7990   -1.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    1.6641   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    1.0007   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    1.5178   -0.7434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    0.6398   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3950    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.8941    0.9614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.9902    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.8318    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -1.2045    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -2.2128    1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -0.8798    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.7648    0.7766 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -1.9295    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119   -1.2407    0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -3.0529    1.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133   -3.1679    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2487   -1.9705    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    0.1560   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    0.6608   -0.9389 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    0.7573   -2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614    1.5508   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    0.9550   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    1.9591   -1.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    3.5688    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7569    3.8705    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    2.2034    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970    2.0918   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    3.9010   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    2.3309   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -0.1980    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303   -1.5520    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -2.9163    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148   -1.6178    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -2.5828    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548   -4.1274    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -3.2307    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.4100    2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -1.3039    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160   -2.3451    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -0.2065   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    1.2724   -2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    2.6347   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    1.3576   -0.2166 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 25  7  1  0
 11  9  1  0
 24 22  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 15 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,5-Diaziridinyl-3,6-bis(carboethoxyamino)-1,4-benzoquinone	ChEBI
3,6-Bis(carboxyamino)-2,5-diaziridinyl-1,4-benzoquinone	ChEBI
3,6-Diaziridinyl-2,5-bis(carboethoxyamino)-1,4-benzoquinone	ChEBI
3,6-Diaziridinyl-2,5-bis(ethoxycarbonylamino)-1,4-benzoquinone	ChEBI
Aziridinylbenzoquinone	ChEBI
AZQ	ChEBI
CI 904	ChEBI
CI-904	ChEBI
Diazicuona	ChEBI
Diaziquonum	ChEBI
NSC 182968	ChEBI
CI-904azq	ChEMBL
1,4-Cyclohexadiene-1,4-dicarbamic acid, 2,5-(bis-(1-aziridinyl))-3,6-dioxo diethyl ester	MeSH
2,5-Bis(1-aziridinyl)-3,6-bis(carbethoxyamino)-1,4-benzoquinone	MeSH
Diaziquone ion (1-)	MeSH

Chemical Formula

C₁₆H₂₀N₄O₆

Average Molecular Weight

364.358

Monoisotopic Molecular Weight

364.13828438

IUPAC Name

ethyl N-[2,5-bis(aziridin-1-yl)-4-[(ethoxycarbonyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate

Traditional Name

diaziquone

CAS Registry Number

Not Available

SMILES

CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O

InChI Identifier

InChI=1S/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24)

InChI Key

WVYXNIXAMZOZFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

P-benzoquinones

Alternative Parents

Substituents

P-benzoquinone
Carbamic acid ester
Vinylogous amide
Vinylaziridine
N-vinylaziridine
Tertiary aliphatic amine
Tertiary amine
Carbonic acid derivative
Enamine
Aziridine
Organoheterocyclic compound
Azacycle
Amine
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	0.41	ALOGPS
logP	-0.72	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	10.94	ChemAxon
pKa (Strongest Basic)	-8.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	93.36 m³·mol⁻¹	ChemAxon
Polarizability	36.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	182.843	30932474
DeepCCS	[M-H]-	180.438	30932474
DeepCCS	[M-2H]-	214.776	30932474
DeepCCS	[M+Na]+	190.411	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diaziquone	CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O	3988.2	Standard polar	33892256
Diaziquone	CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O	2272.7	Standard non polar	33892256
Diaziquone	CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O	2863.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diaziquone,1TMS,isomer #1	CCOC(=O)NC1=C(N2CC2)C(=O)C(N(C(=O)OCC)[Si](C)(C)C)=C(N2CC2)C1=O	2933.1	Semi standard non polar	33892256
Diaziquone,1TMS,isomer #1	CCOC(=O)NC1=C(N2CC2)C(=O)C(N(C(=O)OCC)[Si](C)(C)C)=C(N2CC2)C1=O	2638.6	Standard non polar	33892256
Diaziquone,1TMS,isomer #1	CCOC(=O)NC1=C(N2CC2)C(=O)C(N(C(=O)OCC)[Si](C)(C)C)=C(N2CC2)C1=O	5652.6	Standard polar	33892256
Diaziquone,2TMS,isomer #1	CCOC(=O)N(C1=C(N2CC2)C(=O)C(N(C(=O)OCC)[Si](C)(C)C)=C(N2CC2)C1=O)[Si](C)(C)C	2796.4	Semi standard non polar	33892256
Diaziquone,2TMS,isomer #1	CCOC(=O)N(C1=C(N2CC2)C(=O)C(N(C(=O)OCC)[Si](C)(C)C)=C(N2CC2)C1=O)[Si](C)(C)C	2566.6	Standard non polar	33892256
Diaziquone,2TMS,isomer #1	CCOC(=O)N(C1=C(N2CC2)C(=O)C(N(C(=O)OCC)[Si](C)(C)C)=C(N2CC2)C1=O)[Si](C)(C)C	4143.9	Standard polar	33892256
Diaziquone,1TBDMS,isomer #1	CCOC(=O)NC1=C(N2CC2)C(=O)C(N(C(=O)OCC)[Si](C)(C)C(C)(C)C)=C(N2CC2)C1=O	3138.6	Semi standard non polar	33892256
Diaziquone,1TBDMS,isomer #1	CCOC(=O)NC1=C(N2CC2)C(=O)C(N(C(=O)OCC)[Si](C)(C)C(C)(C)C)=C(N2CC2)C1=O	2836.3	Standard non polar	33892256
Diaziquone,1TBDMS,isomer #1	CCOC(=O)NC1=C(N2CC2)C(=O)C(N(C(=O)OCC)[Si](C)(C)C(C)(C)C)=C(N2CC2)C1=O	5327.8	Standard polar	33892256
Diaziquone,2TBDMS,isomer #1	CCOC(=O)N(C1=C(N2CC2)C(=O)C(N(C(=O)OCC)[Si](C)(C)C(C)(C)C)=C(N2CC2)C1=O)[Si](C)(C)C(C)(C)C	3220.8	Semi standard non polar	33892256
Diaziquone,2TBDMS,isomer #1	CCOC(=O)N(C1=C(N2CC2)C(=O)C(N(C(=O)OCC)[Si](C)(C)C(C)(C)C)=C(N2CC2)C1=O)[Si](C)(C)C(C)(C)C	2906.5	Standard non polar	33892256
Diaziquone,2TBDMS,isomer #1	CCOC(=O)N(C1=C(N2CC2)C(=O)C(N(C(=O)OCC)[Si](C)(C)C(C)(C)C)=C(N2CC2)C1=O)[Si](C)(C)C(C)(C)C	4023.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diaziquone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9736000000-1472bb5a9f0f8cbd9157	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diaziquone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaziquone 10V, Positive-QTOF	splash10-014l-0059000000-86eeaef6a4b83583c6e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaziquone 20V, Positive-QTOF	splash10-014i-0049000000-e5f507016758f631161c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaziquone 40V, Positive-QTOF	splash10-01b9-0192000000-5a5a3798bc71ebf25a4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaziquone 10V, Negative-QTOF	splash10-03di-0009000000-6cba255d8ed5e62e70ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaziquone 20V, Negative-QTOF	splash10-02ft-0094000000-e1b83ba2828c60ec16d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaziquone 40V, Negative-QTOF	splash10-0gbc-1190000000-82ddd169be8006ec0cab	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

38867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

90185

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 Diaziquone (HMDB0251150)

MOL for HMDB0251150 (Diaziquone)

3D MOL for HMDB0251150 (Diaziquone)

3D SDF for HMDB0251150 (Diaziquone)

3D-SDF for HMDB0251150 (Diaziquone)

PDB for HMDB0251150 (Diaziquone)

3D PDB for HMDB0251150 (Diaziquone)

SMILES for HMDB0251150 (Diaziquone)

INCHI for HMDB0251150 (Diaziquone)

Structure for HMDB0251150 (Diaziquone)

3D Structure for HMDB0251150 (Diaziquone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra