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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:21:10 UTC

Update Date

2021-09-26 23:00:40 UTC

HMDB ID

HMDB0249648

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carboxin

Description

Carboxin, also known as carbathiin or oxatin, belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Carboxin exists in all living organisms, ranging from bacteria to humans. Based on a literature review a small amount of articles have been published on Carboxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carboxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carboxin 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

HMDB0249648
     RDKit          3D
Carboxin
 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.4151    2.7893   -2.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    1.6950   -1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    0.8860   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    1.0359   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    1.9678   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    0.1295    0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -0.7310    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -0.5118    2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -1.4205    3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -2.7395    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -3.0301    1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -2.1050    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -0.4064   -0.2411 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    0.1628   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    0.4830   -2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    1.5959   -2.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    3.3738   -3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    2.3945   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    3.5206   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    0.6436    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    0.5320    2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.2458    3.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -3.4801    3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -4.0864    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692   -2.2977    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    1.1565   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.5820   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -0.3851   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    0.6551   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 12  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
M  END


  Mrv0541 02231217492D          

 16 17  0  0  0  0            999 V2000
    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249648

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(SCCO1)C(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

> <INCHI_KEY>
GYSSRZJIHXQEHQ-UHFFFAOYSA-N

> <FORMULA>
C12H13NO2S

> <MOLECULAR_WEIGHT>
235.302

> <EXACT_MASS>
235.066699355

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.865272014020697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.5126589993333335

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.24322463843291

> <JCHEM_PKA_STRONGEST_BASIC>
-2.125282844764014

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
69.09630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboxin

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249648
     RDKit          3D
Carboxin
 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.4151    2.7893   -2.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    1.6950   -1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    0.8860   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    1.0359   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    1.9678   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    0.1295    0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -0.7310    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -0.5118    2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -1.4205    3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -2.7395    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -3.0301    1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -2.1050    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -0.4064   -0.2411 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    0.1628   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    0.4830   -2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    1.5959   -2.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    3.3738   -3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    2.3945   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    3.5206   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    0.6436    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    0.5320    2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.2458    3.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -3.4801    3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -4.0864    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692   -2.2977    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    1.1565   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.5820   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -0.3851   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    0.6551   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 12  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       4.001  -6.930   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0249648
HETATM    1  C1  UNL     1      -0.415   2.789  -2.420  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.292   1.695  -1.846  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.749   0.886  -0.981  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.683   1.036  -0.578  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.324   1.968  -1.094  1.00  0.00           O  
HETATM    6  N1  UNL     1       1.186   0.129   0.340  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.663  -0.731   1.211  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.523  -0.512   2.258  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.990  -1.421   3.142  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.551  -2.740   2.976  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.691  -3.030   1.946  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.247  -2.105   1.089  1.00  0.00           C  
HETATM   13  S1  UNL     1      -1.736  -0.406  -0.241  1.00  0.00           S  
HETATM   14  C11 UNL     1      -3.463   0.163  -0.544  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.425   0.483  -2.055  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.603   1.596  -2.251  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.095   3.374  -3.113  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.374   2.395  -3.059  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.145   3.521  -1.655  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.461   0.644   0.125  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.887   0.532   2.403  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.666  -1.246   3.969  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.896  -3.480   3.652  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.385  -4.086   1.869  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.569  -2.298   0.269  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.589   1.157  -0.049  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.206  -0.582  -0.296  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.967  -0.385  -2.610  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.410   0.655  -2.458  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   13
CONECT    4    5    5    6
CONECT    6    7   20
CONECT    7    8    8   12
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   25
CONECT   13   14
CONECT   14   15   26   27
CONECT   15   16   28   29
END

HMDB0249648
     RDKit          3D
Carboxin
 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.4151    2.7893   -2.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    1.6950   -1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    0.8860   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    1.0359   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    1.9678   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    0.1295    0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -0.7310    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -0.5118    2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -1.4205    3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -2.7395    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -3.0301    1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -2.1050    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -0.4064   -0.2411 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    0.1628   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    0.4830   -2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    1.5959   -2.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    3.3738   -3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    2.3945   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    3.5206   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    0.6436    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    0.5320    2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.2458    3.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -3.4801    3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -4.0864    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692   -2.2977    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    1.1565   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.5820   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -0.3851   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    0.6551   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 12  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin	ChEBI
2,3-Dihydro-6-methyl-1,4-oxathiin-5-carboxanilide	ChEBI
2,3-Dihydro-6-methyl-5-phenylcarbamoyl-1,4-oxathiin	ChEBI
5,6-Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide	ChEBI
5,6-Dihydro-2-methyl-3-carboxanilido-1,4-oxathiin	ChEBI
5,6-Dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide	ChEBI
5-Carboxanilido-2,3-dihydro-6-methyl-1,4-oxathiin	ChEBI
Carbathiin	ChEBI
Carboxine	ChEBI
Oxatin	ChEBI
Vitavax	MeSH

Chemical Formula

C₁₂H₁₃NO₂S

Average Molecular Weight

235.302

Monoisotopic Molecular Weight

235.066699355

IUPAC Name

2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

Traditional Name

carboxin

CAS Registry Number

Not Available

SMILES

CC1=C(SCCO1)C(=O)NC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

InChI Key

GYSSRZJIHXQEHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
N-arylamide
1,4-oxathiin
Vinylogous ester
Carboxamide group
Secondary carboxylic acid amide
Thioenolether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

anilide (CHEBI:41412 )
Amide fungicides (C11255 )
an amide (CPD0-1366 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Mitochondrial membrane (HMDB: HMDB0249648)

Process

Naturally occurring process

Biological process

Biochemical pathway

Signaling pathway

Apoptosis (HMDB: HMDB0249648)

Disease pathway

Antifungal Agents (HMDB: HMDB0249648)

Apoptosis (HMDB: HMDB0249648)

Physiological pathway

Homologous recombination (HMDB: HMDB0249648)

Cellular process

Apoptosis (HMDB: HMDB0249648)

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	1.65	ALOGPS
logP	1.51	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.24	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.1 m³·mol⁻¹	ChemAxon
Polarizability	24.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	151.566	30932474
DeepCCS	[M-H]-	149.208	30932474
DeepCCS	[M-2H]-	182.985	30932474
DeepCCS	[M+Na]+	157.851	30932474
AllCCS	[M+H]+	152.2	32859911
AllCCS	[M+H-H2O]+	148.2	32859911
AllCCS	[M+NH4]+	155.8	32859911
AllCCS	[M+Na]+	156.9	32859911
AllCCS	[M-H]-	153.5	32859911
AllCCS	[M+Na-2H]-	153.7	32859911
AllCCS	[M+HCOO]-	154.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carboxin	CC1=C(SCCO1)C(=O)NC1=CC=CC=C1	3022.5	Standard polar	33892256
Carboxin	CC1=C(SCCO1)C(=O)NC1=CC=CC=C1	2190.6	Standard non polar	33892256
Carboxin	CC1=C(SCCO1)C(=O)NC1=CC=CC=C1	2176.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carboxin,1TMS,isomer #1	CC1=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)SCCO1	2071.2	Semi standard non polar	33892256
Carboxin,1TMS,isomer #1	CC1=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)SCCO1	1898.8	Standard non polar	33892256
Carboxin,1TMS,isomer #1	CC1=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C)SCCO1	2893.6	Standard polar	33892256
Carboxin,1TBDMS,isomer #1	CC1=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)SCCO1	2264.2	Semi standard non polar	33892256
Carboxin,1TBDMS,isomer #1	CC1=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)SCCO1	2071.1	Standard non polar	33892256
Carboxin,1TBDMS,isomer #1	CC1=C(C(=O)N(C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)SCCO1	3011.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9330000000-8fb38949e792782c2d8d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000f-9620000000-9a851c11b79664d86a44	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carboxin LC-ESI-qTof , Positive-QTOF	splash10-0006-4901000000-ccaeb7005f3f1f68e10a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carboxin , positive-QTOF	splash10-0006-4901000000-ccaeb7005f3f1f68e10a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carboxin 75V, Positive-QTOF	splash10-0006-9500000000-8175760759481b4fc390	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carboxin 90V, Positive-QTOF	splash10-0006-9200000000-321966ed4052e6513586	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carboxin 45V, Positive-QTOF	splash10-0006-1900000000-be26bd3bd37b90b11be8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carboxin 60V, Positive-QTOF	splash10-0006-4900000000-c5d1f9bffd8b2ba62544	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carboxin 30V, Positive-QTOF	splash10-0006-0910000000-38444f8b75fd3665c3cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carboxin 15V, Positive-QTOF	splash10-000f-0950000000-ba5f28d04dd6509f0d93	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxin 10V, Positive-QTOF	splash10-000l-7190000000-0702aed90bcc1f8f6f9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxin 20V, Positive-QTOF	splash10-0006-9300000000-c50a7e27d2782423ff88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxin 40V, Positive-QTOF	splash10-006x-9000000000-529fd698e01daefc1d80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxin 10V, Negative-QTOF	splash10-0bt9-2970000000-d83ec37591aecd093fb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxin 20V, Negative-QTOF	splash10-00xr-9300000000-6f7e68dfb86c706359f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxin 40V, Negative-QTOF	splash10-000x-9300000000-54d156aabb4ef4bb3f57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxin 10V, Positive-QTOF	splash10-000l-2980000000-63f3a7441814ee041c4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxin 20V, Positive-QTOF	splash10-000f-8970000000-b9ce3d3832dca3ed5ad0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxin 40V, Positive-QTOF	splash10-0006-9100000000-d21a06c1826ec44e6c21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxin 10V, Negative-QTOF	splash10-07d0-8980000000-733c27fdcb32495ac679	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxin 20V, Negative-QTOF	splash10-00di-9000000000-1488e39a56b22f10bcae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxin 40V, Negative-QTOF	splash10-00di-9000000000-8ada38a017b4218f9008	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

DB04657

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20027

KEGG Compound ID

C11255

BioCyc ID

CPD0-1366

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21307

PDB ID

Not Available

ChEBI ID

3405

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1311121

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 Carboxin (HMDB0249648)

MOL for HMDB0249648 (Carboxin)

3D MOL for HMDB0249648 (Carboxin)

3D SDF for HMDB0249648 (Carboxin)

3D-SDF for HMDB0249648 (Carboxin)

PDB for HMDB0249648 (Carboxin)

3D PDB for HMDB0249648 (Carboxin)

SMILES for HMDB0249648 (Carboxin)

INCHI for HMDB0249648 (Carboxin)

Structure for HMDB0249648 (Carboxin)

3D Structure for HMDB0249648 (Carboxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra