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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:40:24 UTC

Update Date

2021-09-26 23:07:16 UTC

HMDB ID

HMDB0253812

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-

Description

1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-, also known as KNK-437, belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on 1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo- 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

HMDB0253813
     RDKit          3D
N-Formyl-3,4-methylenedioxy-benzylidine-gamma-butyrolactam
 29 31  0  0  0  0  0  0  0  0999 V2000
   -5.6941   -0.8952    1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019   -1.2224    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -0.5505   -0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    0.5200    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    0.5811    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137   -0.4218   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.9098   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -0.5544   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -1.5650   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -1.2814    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    0.0145    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.0235    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    0.7282   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    2.2202    0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092    1.9727    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    0.6145    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -0.7813   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -1.2101   -2.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186   -1.9978   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    0.2952    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    1.5005    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.3378    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    1.6290    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280   -1.6659   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -2.5852   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -2.0691    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.5534   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    2.6476    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416    2.0718   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 17  3  1  0
 13  8  1  0
 16 11  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
M  END

  Mrv1652309112114402D          

 18 20  0  0  0  0            999 V2000
    3.5852    1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047    1.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    1.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253812

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CN1CCC(=CC2=CC3=C(OCO3)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H11NO4/c15-7-14-4-3-10(13(14)16)5-9-1-2-11-12(6-9)18-8-17-11/h1-2,5-7H,3-4,8H2

> <INCHI_KEY>
LZGGUFLRKIMBDQ-UHFFFAOYSA-N

> <FORMULA>
C13H11NO4

> <MOLECULAR_WEIGHT>
245.234

> <EXACT_MASS>
245.068807838

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.678052683012826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2H-1,3-benzodioxol-5-yl)methylidene]-2-oxopyrrolidine-1-carbaldehyde

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
1.0379803836666666

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.799277618555203

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
63.24660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253813
     RDKit          3D
N-Formyl-3,4-methylenedioxy-benzylidine-gamma-butyrolactam
 29 31  0  0  0  0  0  0  0  0999 V2000
   -5.6941   -0.8952    1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019   -1.2224    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -0.5505   -0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    0.5200    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    0.5811    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137   -0.4218   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.9098   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -0.5544   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -1.5650   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -1.2814    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    0.0145    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.0235    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    0.7282   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    2.2202    0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092    1.9727    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    0.6145    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -0.7813   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -1.2101   -2.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186   -1.9978   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    0.2952    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    1.5005    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.3378    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    1.6290    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280   -1.6659   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -2.5852   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -2.0691    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.5534   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    2.6476    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416    2.0718   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 17  3  1  0
 13  8  1  0
 16 11  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.692   3.604   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.199   3.925   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.969   2.591   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.938   1.446   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.259  -0.060   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.500   2.430   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.406   3.676   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10                                                       
CONECT   17    3   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0253813
HETATM    1  O1  UNL     1      -5.694  -0.895   1.157  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.002  -1.222   0.175  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.775  -0.550  -0.076  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.207   0.520   0.716  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.735   0.581   0.406  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.514  -0.422  -0.646  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.366  -0.910  -1.052  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.949  -0.554  -0.538  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.884  -1.565  -0.266  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.143  -1.281   0.209  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.541   0.014   0.439  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.649   1.024   0.182  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.371   0.728  -0.300  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.298   2.220   0.496  1.00  0.00           O  
HETATM   15  C12 UNL     1       4.709   1.973   0.479  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.715   0.615   0.903  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.851  -0.781  -1.143  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.154  -1.210  -2.279  1.00  0.00           O  
HETATM   19  H1  UNL     1      -5.319  -1.998  -0.478  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.402   0.295   1.792  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.683   1.500   0.443  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.126   0.338   1.298  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.487   1.629   0.102  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.428  -1.666  -1.871  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.577  -2.585  -0.446  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.831  -2.069   0.405  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.729   1.553  -0.491  1.00  0.00           H  
HETATM   28  H10 UNL     1       5.206   2.648   1.193  1.00  0.00           H  
HETATM   29  H11 UNL     1       5.142   2.072  -0.527  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   17
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    7   17
CONECT    7    8   24
CONECT    8    9    9   13
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   16
CONECT   12   13   13   14
CONECT   13   27
CONECT   14   15
CONECT   15   16   28   29
CONECT   17   18   18
END

HMDB0253813
     RDKit          3D
N-Formyl-3,4-methylenedioxy-benzylidine-gamma-butyrolactam
 29 31  0  0  0  0  0  0  0  0999 V2000
   -5.6941   -0.8952    1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019   -1.2224    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -0.5505   -0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    0.5200    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    0.5811    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137   -0.4218   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.9098   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -0.5544   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -1.5650   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -1.2814    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    0.0145    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.0235    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    0.7282   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    2.2202    0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092    1.9727    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    0.6145    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -0.7813   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -1.2101   -2.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186   -1.9978   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    0.2952    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    1.5005    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.3378    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    1.6290    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280   -1.6659   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -2.5852   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -2.0691    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.5534   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    2.6476    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416    2.0718   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 17  3  1  0
 13  8  1  0
 16 11  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
KNK-437	HMDB
KNK 437	HMDB

Chemical Formula

C₁₃H₁₁NO₄

Average Molecular Weight

245.234

Monoisotopic Molecular Weight

245.068807838

IUPAC Name

3-[(2H-1,3-benzodioxol-5-yl)methylidene]-2-oxopyrrolidine-1-carbaldehyde

Traditional Name

3-(2H-1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

O=CN1CCC(=CC2=CC3=C(OCO3)C=C2)C1=O

InChI Identifier

InChI=1S/C13H11NO4/c15-7-14-4-3-10(13(14)16)5-9-1-2-11-12(6-9)18-8-17-11/h1-2,5-7H,3-4,8H2

InChI Key

LZGGUFLRKIMBDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Carboxylic acid imide, n-substituted
Pyrrolidone
2-pyrrolidone
Benzenoid
Carboxylic acid imide
Dicarboximide
Pyrrolidine
Lactam
Acetal
Carboxylic acid derivative
Azacycle
Oxacycle
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.62	ALOGPS
logP	1.04	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	63.25 m³·mol⁻¹	ChemAxon
Polarizability	24.68 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	154.132	30932474
DeepCCS	[M-H]-	151.774	30932474
DeepCCS	[M-2H]-	184.715	30932474
DeepCCS	[M+Na]+	160.226	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo- GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-1490000000-bf41e71fa463a51a073a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21465165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24906297

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 1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo- (HMDB0253812)

MOL for HMDB0253812 (1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-)

3D MOL for HMDB0253812 (1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-)

3D SDF for HMDB0253812 (1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-)

3D-SDF for HMDB0253812 (1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-)

PDB for HMDB0253812 (1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-)

3D PDB for HMDB0253812 (1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-)

SMILES for HMDB0253812 (1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-)

INCHI for HMDB0253812 (1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-)

Structure for HMDB0253812 (1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-)

3D Structure for HMDB0253812 (1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra