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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:44 UTC

Update Date

2022-03-07 02:53:28 UTC

HMDB ID

HMDB0032776

Secondary Accession Numbers

HMDB32776

Metabolite Identification

Common Name

3-Oxo-carbofuran

Description

3-Oxo-carbofuran belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 3-Oxo-carbofuran.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032776
     RDKit          3D
3-Oxo-carbofuran
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.6241   -0.7747    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    0.4124    0.3369 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    1.3065   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    2.3975   -0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    1.0745    0.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    0.0555   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.8739   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -1.8859   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.9855   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -1.0447   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -0.0370   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.7457    0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.5346    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368    0.5949    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    1.4374   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.8700    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -1.7212    0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -0.7381    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.8267    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213   -1.7192    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    3.3181   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -0.8457   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -2.6207   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -2.7904   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    0.8095    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164   -0.3836    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    1.4017    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    1.9876   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    0.8603   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    2.1811   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  2  0
 11  6  1  0
 16 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 14 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END


  Mrv0541 09061400452D          

 17 18  0  0  0  0            999 V2000
    0.6818    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  4  0  0  0
 13 11  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032776

> <DATABASE_NAME>
hmdb

> <SMILES>
CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)

> <INCHI_KEY>
WXNZYYXXILQTKX-UHFFFAOYSA-N

> <FORMULA>
C12H13NO4

> <MOLECULAR_WEIGHT>
235.2359

> <EXACT_MASS>
235.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.412605519647204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.1102367626897305

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371415678353089

> <JCHEM_PKA_STRONGEST_BASIC>
1.7143258473941785

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
60.799600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,2-dimethyl-3-oxo-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032776
     RDKit          3D
3-Oxo-carbofuran
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.6241   -0.7747    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    0.4124    0.3369 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    1.3065   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    2.3975   -0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    1.0745    0.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    0.0555   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.8739   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -1.8859   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.9855   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -1.0447   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -0.0370   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.7457    0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.5346    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368    0.5949    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    1.4374   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.8700    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -1.7212    0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -0.7381    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.8267    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213   -1.7192    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    3.3181   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -0.8457   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -2.6207   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -2.7904   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    0.8095    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164   -0.3836    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    1.4017    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    1.9876   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    0.8603   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    2.1811   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  2  0
 11  6  1  0
 16 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 14 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0       1.273   1.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.273  -0.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.454  -4.620   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       2.846   3.481   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9   10                                                  
CONECT    8    6    9   16                                                  
CONECT    9    7    8   17                                                  
CONECT   10    7   12   14                                                  
CONECT   11   13   15   16                                                  
CONECT   12    1    2   10   17                                             
CONECT   13    3   11                                                       
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16    8   11                                                       
CONECT   17    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0032776
HETATM    1  C1  UNL     1       3.624  -0.775   1.045  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.962   0.412   0.337  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.169   1.307  -0.125  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.705   2.397  -0.786  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.845   1.075   0.094  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.083   0.056  -0.407  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.581  -0.874  -1.257  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.789  -1.886  -1.737  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.537  -1.986  -1.367  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.068  -1.045  -0.499  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.256  -0.037  -0.029  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.040   0.746   0.808  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.415   0.535   0.560  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.237   0.595   1.823  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.955   1.437  -0.519  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.400  -0.870   0.073  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.319  -1.721   0.135  1.00  0.00           O  
HETATM   18  H1  UNL     1       2.589  -0.738   1.428  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.305  -0.827   1.931  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.721  -1.719   0.459  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.741   3.318  -0.363  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.605  -0.846  -1.593  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.197  -2.621  -2.413  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.168  -2.790  -1.748  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.602   0.809   2.722  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.716  -0.384   2.031  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.996   1.402   1.801  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.100   1.988  -0.957  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.427   0.860  -1.320  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.682   2.181  -0.125  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3
CONECT    3    4    5
CONECT    4   21
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   16
CONECT   11   12
CONECT   12   13
CONECT   13   14   15   16
CONECT   14   25   26   27
CONECT   15   28   29   30
CONECT   16   17   17
END

HMDB0032776
     RDKit          3D
3-Oxo-carbofuran
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.6241   -0.7747    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    0.4124    0.3369 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    1.3065   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    2.3975   -0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    1.0745    0.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    0.0555   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.8739   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -1.8859   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.9855   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -1.0447   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -0.0370   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.7457    0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.5346    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368    0.5949    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    1.4374   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.8700    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -1.7212    0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -0.7381    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.8267    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213   -1.7192    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    3.3181   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -0.8457   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -2.6207   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -2.7904   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    0.8095    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164   -0.3836    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    1.4017    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    1.9876   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    0.8603   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    2.1811   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  2  0
 11  6  1  0
 16 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 14 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2-Dimethyl-7-[[(methylamino)carbonyl]oxy]-3(2H)-benzofuranone, 9ci	HMDB
3-Ketocarbofuran	HMDB
3-Oxocarbofuran	HMDB
Carbofuran 3-keto	HMDB
Carbofuran-3-keto	HMDB
1-[(2,2-Dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidate	Generator

Chemical Formula

C₁₂H₁₃NO₄

Average Molecular Weight

235.2359

Monoisotopic Molecular Weight

235.084457909

IUPAC Name

1-[(2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

Traditional Name

1-[(2,2-dimethyl-3-oxo-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

CAS Registry Number

16709-30-1

SMILES

CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2=O

InChI Identifier

InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)

InChI Key

WXNZYYXXILQTKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Coumaran
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Benzenoid
Carbamic acid ester
Carbonic acid derivative
Ketone
Oxacycle
Ether
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Circulatory system disorder

Vascular disorder

Hypertension (HMDB: HMDB0032776)
Hypotension (HMDB: HMDB0032776)

Blood and lymphatic system disorder

Hypoglycemia (HMDB: HMDB0032776)

Observation

Nervous system disorder

Central nervous system disorder

Psychiatric disorder

Mood disorder

Major depressive disorder (HMDB: HMDB0032776)

Neurotic, stress-related, or somatoform disorder

Anxiety (HMDB: HMDB0032776)

Coma (HMDB: HMDB0032776)

Disposition

Biological location

Cellular substructure

Route of exposure

Parenteral

Dermal (HMDB: HMDB0032776)
Inhalation (HMDB: HMDB0032776)

Enteral

Ingestion (HMDB: HMDB0032776)

Source

Exogenous

Exogenous (HMDB: HMDB0032776)

Food

Food (HMDB: HMDB0032776)

Synthetic

Synthetic (HMDB: HMDB0032776)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032776)

Environmental role

Environmental contaminant (HMDB: HMDB0032776)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187 - 188 °C	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
Water Solubility	1.14 g/L	ALOGPS
logP	1.47	ALOGPS
logP	2.11	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	1.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.8 m³·mol⁻¹	ChemAxon
Polarizability	23.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.286	31661259
DarkChem	[M-H]-	152.691	31661259
DeepCCS	[M+H]+	150.385	30932474
DeepCCS	[M-H]-	148.022	30932474
DeepCCS	[M-2H]-	181.232	30932474
DeepCCS	[M+Na]+	156.473	30932474
AllCCS	[M+H]+	150.8	32859911
AllCCS	[M+H-H2O]+	146.9	32859911
AllCCS	[M+NH4]+	154.4	32859911
AllCCS	[M+Na]+	155.5	32859911
AllCCS	[M-H]-	154.3	32859911
AllCCS	[M+Na-2H]-	154.3	32859911
AllCCS	[M+HCOO]-	154.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.14 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2934 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.18 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1680.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	304.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	128.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	433.2 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	536.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	876.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	341.1 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	1237.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	331.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	346.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	286.8 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	91.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Oxo-carbofuran	CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2=O	2671.7	Standard polar	33892256
3-Oxo-carbofuran	CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2=O	1920.5	Standard non polar	33892256
3-Oxo-carbofuran	CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2=O	1912.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Oxo-carbofuran,1TMS,isomer #1	CN=C(OC1=CC=CC2=C1OC(C)(C)C2=O)O[Si](C)(C)C	1770.1	Semi standard non polar	33892256
3-Oxo-carbofuran,1TBDMS,isomer #1	CN=C(OC1=CC=CC2=C1OC(C)(C)C2=O)O[Si](C)(C)C(C)(C)C	2007.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxo-carbofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4900000000-9f49c5915ccf489b8ab7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxo-carbofuran GC-MS (1 TMS) - 70eV, Positive	splash10-009j-9520000000-c994e93650d04e095024	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxo-carbofuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxo-carbofuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004i-1900000000-2ab7cefeba1c39d0c015	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 10V, Positive-QTOF	splash10-004r-3960000000-889a53ad802a4c476a50	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 20V, Positive-QTOF	splash10-004r-3910000000-d7e31ba6e726627967c1	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 40V, Positive-QTOF	splash10-0a6r-9800000000-8988c9dce2f67bac2076	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 10V, Negative-QTOF	splash10-0a59-9360000000-479bac7c882d3eada446	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 20V, Negative-QTOF	splash10-0a6r-9840000000-24673cadb633108f2ee9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 40V, Negative-QTOF	splash10-08fr-5900000000-7f3f09c3f2d6522424b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 10V, Positive-QTOF	splash10-004i-0900000000-764040698051cc07fb74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 20V, Positive-QTOF	splash10-004u-4900000000-ec3bccf81f4245725394	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 40V, Positive-QTOF	splash10-000f-6900000000-4d01ae27a2717cd25470	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 10V, Negative-QTOF	splash10-0a4i-0290000000-f36ed26a696934dcae33	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 20V, Negative-QTOF	splash10-004i-0910000000-a138bc9ea11abdf3530e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 40V, Negative-QTOF	splash10-03di-0900000000-795a5d552e6feb36b30c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB010746

KNApSAcK ID

Not Available

Chemspider ID

26043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

27999

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-Oxo-carbofuran (HMDB0032776)

MOL for HMDB0032776 (3-Oxo-carbofuran)

3D MOL for HMDB0032776 (3-Oxo-carbofuran)

3D SDF for HMDB0032776 (3-Oxo-carbofuran)

3D-SDF for HMDB0032776 (3-Oxo-carbofuran)

PDB for HMDB0032776 (3-Oxo-carbofuran)

3D PDB for HMDB0032776 (3-Oxo-carbofuran)

SMILES for HMDB0032776 (3-Oxo-carbofuran)

INCHI for HMDB0032776 (3-Oxo-carbofuran)

Structure for HMDB0032776 (3-Oxo-carbofuran)

3D Structure for HMDB0032776 (3-Oxo-carbofuran)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra