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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:21:02 UTC

Update Date

2021-09-26 23:00:39 UTC

HMDB ID

HMDB0249646

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carboquone

Description

Carboquone, also known as esquinon, 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 very few articles have been published on Carboquone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carboquone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carboquone 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

HMDB0249646
     RDKit          3D
Carboquone
 42 44  0  0  0  0  0  0  0  0999 V2000
    2.4380    0.9547   -2.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -0.0270   -1.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.1526   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -1.0624    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467   -1.3535   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -2.4323    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -3.2387    1.2681 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660   -2.6763    0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    0.3487   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787    1.4160    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    2.4214    0.9495 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    3.1273    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    3.6200    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    1.5317    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    2.5498    1.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    0.5472    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    0.7231    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -0.5147   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -1.5051   -0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528   -2.5769   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702   -2.0863   -1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -0.6524   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -1.6902   -1.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7470   -3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.9660   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    0.8907   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    1.0392   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.9303    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.8069    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -3.0952    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -2.8318    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    3.6530    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    2.5834    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    3.4857    2.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    4.4531    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007    0.9346   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    1.5856    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798   -0.1754    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261   -3.5390   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -2.3849   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -1.4357   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -2.7161   -2.4628 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  2  3
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  2  0
 22  9  1  0
 13 11  1  0
 21 19  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
M  END


  Mrv1572004221605372D          

 23 25  0  0  0  0            999 V2000
    0.9059   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 11  1  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22  2  1  0  0  0  0
 22  9  1  0  0  0  0
 23  7  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249646

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(COC(O)=N)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)

> <INCHI_KEY>
SHHKQEUPHAENFK-UHFFFAOYSA-N

> <FORMULA>
C15H19N3O5

> <MOLECULAR_WEIGHT>
321.333

> <EXACT_MASS>
321.132470724

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.09431764015004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethoxy}carboximidic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-2.2270385125445307

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.957553491623103

> <JCHEM_PKA_STRONGEST_BASIC>
11.55816437255106

> <JCHEM_POLAR_SURFACE_AREA>
102.93000000000002

> <JCHEM_REFRACTIVITY>
94.71549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbazilquinone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249646
     RDKit          3D
Carboquone
 42 44  0  0  0  0  0  0  0  0999 V2000
    2.4380    0.9547   -2.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -0.0270   -1.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.1526   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -1.0624    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467   -1.3535   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -2.4323    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -3.2387    1.2681 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660   -2.6763    0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    0.3487   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787    1.4160    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    2.4214    0.9495 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    3.1273    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    3.6200    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    1.5317    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    2.5498    1.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    0.5472    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    0.7231    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -0.5147   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -1.5051   -0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528   -2.5769   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702   -2.0863   -1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -0.6524   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -1.6902   -1.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7470   -3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.9660   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    0.8907   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    1.0392   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.9303    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.8069    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -3.0952    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -2.8318    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    3.6530    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    2.5834    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    3.4857    2.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    4.4531    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007    0.9346   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    1.5856    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798   -0.1754    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261   -3.5390   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -2.3849   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -1.4357   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -2.7161   -2.4628 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  2  3
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  2  0
 22  9  1  0
 13 11  1  0
 21 19  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       1.691  -2.818   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.771   5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.771  -4.358   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.105  -3.588   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.691   4.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.357   3.286   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.461  -1.485   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.771   2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   1.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -1.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.461   1.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.691  -0.151   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.771  -0.151   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.621   3.850   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       9.391   5.184   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       4.771  -2.818   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       1.691   2.516   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       0.151  -0.151   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.311  -0.151   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.391   2.516   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.081   3.850   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   22                                                            
CONECT    3    4   17                                                       
CONECT    4    3   17                                                       
CONECT    5    6   18                                                       
CONECT    6    5   18                                                       
CONECT    7    9   23                                                       
CONECT    8    1   11   13                                                  
CONECT    9    7   10   22                                                  
CONECT   10    9   12   14                                                  
CONECT   11    8   14   17                                                  
CONECT   12   10   13   18                                                  
CONECT   13    8   12   19                                                  
CONECT   14   10   11   20                                                  
CONECT   15   16   21   23                                                  
CONECT   16   15                                                            
CONECT   17    3    4   11                                                  
CONECT   18    5    6   12                                                  
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22    2    9                                                       
CONECT   23    7   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0249646
HETATM    1  C1  UNL     1       2.438   0.955  -2.427  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.656  -0.027  -1.832  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.592   0.153  -0.437  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.084  -1.062   0.291  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.447  -1.353  -0.047  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.111  -2.432   0.507  1.00  0.00           C  
HETATM    7  N1  UNL     1       3.450  -3.239   1.268  1.00  0.00           N  
HETATM    8  O3  UNL     1       5.466  -2.676   0.269  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.152   0.349  -0.113  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.279   1.416   0.538  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.651   2.421   0.949  1.00  0.00           N  
HETATM   12  C7  UNL     1       1.905   3.127   1.024  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.826   3.620   1.772  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.705   1.532   0.822  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.110   2.550   1.442  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.703   0.547   0.439  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.156   0.723   0.761  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.260  -0.515  -0.211  1.00  0.00           C  
HETATM   19  N3  UNL     1      -3.202  -1.505  -0.606  1.00  0.00           N  
HETATM   20  C13 UNL     1      -4.153  -2.577  -0.456  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.870  -2.086  -1.813  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.828  -0.652  -0.509  1.00  0.00           C  
HETATM   23  O5  UNL     1      -0.452  -1.690  -1.137  1.00  0.00           O  
HETATM   24  H1  UNL     1       2.439   0.747  -3.514  1.00  0.00           H  
HETATM   25  H2  UNL     1       2.052   1.966  -2.275  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.513   0.891  -2.107  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.190   1.039  -0.190  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.437  -1.930   0.129  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.089  -0.807   1.379  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.440  -3.095   1.472  1.00  0.00           H  
HETATM   31  H8  UNL     1       6.064  -2.832   1.095  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.264   3.653   0.106  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.745   2.583   1.550  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.782   3.486   2.879  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.169   4.453   1.424  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.701   0.935  -0.195  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.231   1.586   1.435  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.580  -0.175   1.232  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.726  -3.539  -0.086  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.161  -2.385  -0.051  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.602  -1.436  -2.314  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.245  -2.716  -2.463  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    9   27
CONECT    4    5   28   29
CONECT    5    6
CONECT    6    7    7    8
CONECT    7   30
CONECT    8   31
CONECT    9   10   10   22
CONECT   10   11   14
CONECT   11   12   13
CONECT   12   13   32   33
CONECT   13   34   35
CONECT   14   15   15   16
CONECT   16   17   18   18
CONECT   17   36   37   38
CONECT   18   19   22
CONECT   19   20   21
CONECT   20   21   39   40
CONECT   21   41   42
CONECT   22   23   23
END

HMDB0249646
     RDKit          3D
Carboquone
 42 44  0  0  0  0  0  0  0  0999 V2000
    2.4380    0.9547   -2.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -0.0270   -1.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.1526   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -1.0624    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467   -1.3535   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -2.4323    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -3.2387    1.2681 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660   -2.6763    0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    0.3487   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787    1.4160    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    2.4214    0.9495 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    3.1273    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    3.6200    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    1.5317    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    2.5498    1.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    0.5472    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    0.7231    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -0.5147   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -1.5051   -0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528   -2.5769   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702   -2.0863   -1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -0.6524   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -1.6902   -1.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7470   -3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.9660   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    0.8907   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    1.0392   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.9303    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.8069    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -3.0952    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -2.8318    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    3.6530    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    2.5834    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    3.4857    2.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    4.4531    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007    0.9346   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    1.5856    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798   -0.1754    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261   -3.5390   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -2.3849   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -1.4357   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -2.7161   -2.4628 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  2  3
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  2  0
 22  9  1  0
 13 11  1  0
 21 19  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Esquinon	Kegg
[2-[2,5-Bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamic acid	Generator
Carbazilquinone	MeSH
Carboquinone	MeSH
Carboquone	MeSH

Chemical Formula

C₁₅H₁₉N₃O₅

Average Molecular Weight

321.333

Monoisotopic Molecular Weight

321.132470724

IUPAC Name

{2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethoxy}carboximidic acid

Traditional Name

carbazilquinone

CAS Registry Number

Not Available

SMILES

COC(COC(O)=N)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O

InChI Identifier

InChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)

InChI Key

SHHKQEUPHAENFK-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
Carbonic acid derivative
Tertiary amine
Tertiary aliphatic amine
Aziridine
Ether
Enamine
Dialkyl ether
Organoheterocyclic compound
Azacycle
Organic oxide
Organopnictogen compound
Amine
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
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 (HMDB: HMDB0249646)

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	-0.35	ALOGPS
logP	-2.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	11.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.72 m³·mol⁻¹	ChemAxon
Polarizability	32.09 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]+	182.196	30932474
DeepCCS	[M-H]-	179.838	30932474
DeepCCS	[M-2H]-	213.415	30932474
DeepCCS	[M+Na]+	188.726	30932474
AllCCS	[M+H]+	173.0	32859911
AllCCS	[M+H-H2O]+	169.9	32859911
AllCCS	[M+NH4]+	175.9	32859911
AllCCS	[M+Na]+	176.8	32859911
AllCCS	[M-H]-	176.3	32859911
AllCCS	[M+Na-2H]-	176.2	32859911
AllCCS	[M+HCOO]-	176.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.5275 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	642.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	198.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	75.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	44.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	284.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	375.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	502.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	685.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	120.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1170.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	187.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	529.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	330.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	407.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carboquone	COC(COC(O)=N)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O	3685.7	Standard polar	33892256
Carboquone	COC(COC(O)=N)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O	2421.2	Standard non polar	33892256
Carboquone	COC(COC(O)=N)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O	2661.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carboquone,2TMS,isomer #1	COC(COC(=N[Si](C)(C)C)O[Si](C)(C)C)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O	2645.1	Semi standard non polar	33892256
Carboquone,2TMS,isomer #1	COC(COC(=N[Si](C)(C)C)O[Si](C)(C)C)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O	2463.8	Standard non polar	33892256
Carboquone,2TMS,isomer #1	COC(COC(=N[Si](C)(C)C)O[Si](C)(C)C)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O	3817.5	Standard polar	33892256
Carboquone,2TBDMS,isomer #1	COC(COC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O	3056.5	Semi standard non polar	33892256
Carboquone,2TBDMS,isomer #1	COC(COC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O	2844.3	Standard non polar	33892256
Carboquone,2TBDMS,isomer #1	COC(COC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O	3725.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carboquone GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r6-5290000000-2b17da28e2e858bf5c5c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboquone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboquone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboquone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboquone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboquone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboquone 10V, Positive-QTOF	splash10-03k9-7159000000-697cf8d7462fa56f7d73	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboquone 20V, Positive-QTOF	splash10-03di-3393000000-aed531bc00fecddf7350	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboquone 40V, Positive-QTOF	splash10-03dl-9200000000-5f7fd251e554f151418b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboquone 10V, Negative-QTOF	splash10-0006-9011000000-08ab0224d7a22533a84d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboquone 20V, Negative-QTOF	splash10-0006-9010000000-51922c0fbc19f361481b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboquone 40V, Negative-QTOF	splash10-0006-9210000000-20adf74726b895d241c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboquone 10V, Positive-QTOF	splash10-00di-0029000000-034f2a18959d309cae0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboquone 20V, Positive-QTOF	splash10-03mi-0091000000-5587f61c24008acc50f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboquone 40V, Positive-QTOF	splash10-0aor-0190000000-73baf40e1bfbf59ba2be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboquone 10V, Negative-QTOF	splash10-05fr-0079000000-04d90a4647f9827b62ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboquone 20V, Negative-QTOF	splash10-00kb-2090000000-3c38ababbd02b7820d2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboquone 40V, Negative-QTOF	splash10-0006-9012000000-b7dc0d1b0241f01727d9	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

DB13677

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2471

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carboquone

METLIN ID

Not Available

PubChem Compound

2569

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 Carboquone (HMDB0249646)

MOL for HMDB0249646 (Carboquone)

3D MOL for HMDB0249646 (Carboquone)

3D SDF for HMDB0249646 (Carboquone)

3D-SDF for HMDB0249646 (Carboquone)

PDB for HMDB0249646 (Carboquone)

3D PDB for HMDB0249646 (Carboquone)

SMILES for HMDB0249646 (Carboquone)

INCHI for HMDB0249646 (Carboquone)

Structure for HMDB0249646 (Carboquone)

3D Structure for HMDB0249646 (Carboquone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra