Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:44:10 UTC

Update Date

2023-02-21 17:27:52 UTC

HMDB ID

HMDB0040196

Secondary Accession Numbers

HMDB40196

Metabolite Identification

Common Name

Oxalic acid dibutyl ester

Description

Oxalic acid dibutyl ester belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Oxalic acid dibutyl ester has been detected, but not quantified in, several different foods, such as black tea, nuts, teas (Camellia sinensis), green tea, and herbal tea. This could make oxalic acid dibutyl ester a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Oxalic acid dibutyl ester.

Structure

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

HMDB0040196
     RDKit          3D
Oxalic acid dibutyl ester
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.9195    1.4392    1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    1.0963    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -0.3917    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -0.7149   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778   -0.4166   -0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -0.6097   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -1.0629   -2.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -0.3170   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    0.1379    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -0.5160   -1.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -0.2549   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -1.0530   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   -0.7113    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    0.7859    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955    0.8038    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    2.5015    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524    1.2736    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800    1.6384   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    1.3041    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913   -0.5962    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -1.0064    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345   -0.0871   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255   -1.8065   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965   -0.5120   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    0.8259   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.8489    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -2.1392   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -0.9084   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -1.3024    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920    1.3225   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    1.1428    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810    0.9831    1.1206 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  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END

HMDB0040196
     RDKit          3D
Oxalic acid dibutyl ester
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.9195    1.4392    1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    1.0963    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -0.3917    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -0.7149   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778   -0.4166   -0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -0.6097   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -1.0629   -2.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -0.3170   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    0.1379    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -0.5160   -1.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -0.2549   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -1.0530   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   -0.7113    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    0.7859    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955    0.8038    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    2.5015    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524    1.2736    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800    1.6384   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    1.3041    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913   -0.5962    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -1.0064    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345   -0.0871   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255   -1.8065   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965   -0.5120   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    0.8259   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.8489    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -2.1392   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -0.9084   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -1.3024    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920    1.3225   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    1.1428    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810    0.9831    1.1206 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  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.493  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.163  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.829  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.161  -0.357   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.827  -2.667   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   13                                                       
CONECT    8    6   14                                                       
CONECT    9   10   11   13                                                  
CONECT   10    9   12   14                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13    7    9                                                       
CONECT   14    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0040196
HETATM    1  C1  UNL     1      -4.920   1.439   1.745  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.979   1.096   0.610  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.156  -0.392   0.329  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.197  -0.715  -0.820  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.878  -0.417  -0.411  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.813  -0.610  -1.243  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.000  -1.063  -2.401  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.572  -0.317  -0.869  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.805   0.138   0.280  1.00  0.00           O  
HETATM   10  O4  UNL     1       1.636  -0.516  -1.716  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.973  -0.255  -1.412  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.477  -1.053  -0.227  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.917  -0.711   0.028  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.037   0.786   0.329  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.695   0.804   2.625  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.729   2.501   2.014  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.952   1.274   1.362  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.280   1.638  -0.305  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.922   1.304   0.861  1.00  0.00           H  
HETATM   20  H6  UNL     1      -5.191  -0.596   0.047  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.843  -1.006   1.184  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.534  -0.087  -1.673  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.326  -1.806  -1.024  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.596  -0.512  -2.289  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.163   0.826  -1.183  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.886  -0.849   0.684  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.417  -2.139  -0.458  1.00  0.00           H  
HETATM   28  H14 UNL     1       5.523  -0.908  -0.865  1.00  0.00           H  
HETATM   29  H15 UNL     1       5.307  -1.302   0.886  1.00  0.00           H  
HETATM   30  H16 UNL     1       5.292   1.322  -0.610  1.00  0.00           H  
HETATM   31  H17 UNL     1       4.032   1.143   0.686  1.00  0.00           H  
HETATM   32  H18 UNL     1       5.781   0.983   1.121  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   24   25
CONECT   12   13   26   27
CONECT   13   14   28   29
CONECT   14   30   31   32
END

HMDB0040196
     RDKit          3D
Oxalic acid dibutyl ester
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.9195    1.4392    1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    1.0963    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -0.3917    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -0.7149   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778   -0.4166   -0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -0.6097   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -1.0629   -2.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -0.3170   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    0.1379    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -0.5160   -1.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -0.2549   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -1.0530   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   -0.7113    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    0.7859    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955    0.8038    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    2.5015    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524    1.2736    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800    1.6384   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    1.3041    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913   -0.5962    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -1.0064    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345   -0.0871   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255   -1.8065   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965   -0.5120   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    0.8259   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.8489    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -2.1392   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -0.9084   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -1.3024    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920    1.3225   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    1.1428    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810    0.9831    1.1206 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  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Oxalate dibutyl ester	Generator
Butyl ethanedioate	HMDB
Butyl oxalate	HMDB
Di-N-butyl oxalate	HMDB
Dibutyl ester OF oxalic acid	HMDB
Ethanedioic acid, 1,2-dibutyl ester	HMDB
Ethanedioic acid, dibutyl ester	HMDB
Oxalic acid	HMDB
Oxalic acid di-N-butyl ester	HMDB
Oxalic acid, dibutyl ester	HMDB
Oxalic acid, dibutyl ester (8ci)	HMDB
Dibutyl oxalic acid	Generator

Chemical Formula

C₁₀H₁₈O₄

Average Molecular Weight

202.2475

Monoisotopic Molecular Weight

202.120509064

IUPAC Name

dibutyl oxalate

Traditional Name

dibutyl oxalate

CAS Registry Number

2050-60-4

SMILES

CCCCOC(=O)C(=O)OCCCC

InChI Identifier

InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3

InChI Key

JKRZOJADNVOXPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040196)
Cell membrane (HMDB: HMDB0040196)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040196)

Source

Exogenous

Exogenous (HMDB: HMDB0040196)

Food

Food (HMDB: HMDB0040196)

Tea

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0040196)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040196)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-29 °C	Not Available
Boiling Point	241.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	403.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.742 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	2.8	ALOGPS
logP	3.14	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	-8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	51.72 m³·mol⁻¹	ChemAxon
Polarizability	22.81 Å³	ChemAxon
Number of Rings	0	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]+	147.097	31661259
DarkChem	[M-H]-	143.978	31661259
DeepCCS	[M+H]+	149.531	30932474
DeepCCS	[M-H]-	147.059	30932474
DeepCCS	[M-2H]-	182.815	30932474
DeepCCS	[M+Na]+	158.291	30932474
AllCCS	[M+H]+	149.2	32859911
AllCCS	[M+H-H2O]+	145.7	32859911
AllCCS	[M+NH4]+	152.4	32859911
AllCCS	[M+Na]+	153.4	32859911
AllCCS	[M-H]-	149.4	32859911
AllCCS	[M+Na-2H]-	150.7	32859911
AllCCS	[M+HCOO]-	152.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxalic acid dibutyl ester	CCCCOC(=O)C(=O)OCCCC	1727.9	Standard polar	33892256
Oxalic acid dibutyl ester	CCCCOC(=O)C(=O)OCCCC	1198.2	Standard non polar	33892256
Oxalic acid dibutyl ester	CCCCOC(=O)C(=O)OCCCC	1379.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Oxalic acid dibutyl ester EI-B (Non-derivatized)	splash10-0a4i-9000000000-1cebf8deb4734cf3a291	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxalic acid dibutyl ester EI-B (Non-derivatized)	splash10-0a4i-9000000000-435ac582c9d39d071d47	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxalic acid dibutyl ester CI-B (Non-derivatized)	splash10-0002-3900000000-4f08cf67524f6e34f275	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxalic acid dibutyl ester EI-B (Non-derivatized)	splash10-0a4i-9000000000-0966cc8c142d5d1d01d0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxalic acid dibutyl ester CI-B (Non-derivatized)	splash10-0udj-0980000000-cf2f5959f50d6a62694e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxalic acid dibutyl ester EI-B (Non-derivatized)	splash10-0a4i-9000000000-1cebf8deb4734cf3a291	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxalic acid dibutyl ester EI-B (Non-derivatized)	splash10-0a4i-9000000000-435ac582c9d39d071d47	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxalic acid dibutyl ester CI-B (Non-derivatized)	splash10-0002-3900000000-4f08cf67524f6e34f275	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxalic acid dibutyl ester EI-B (Non-derivatized)	splash10-0a4i-9000000000-0966cc8c142d5d1d01d0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oxalic acid dibutyl ester CI-B (Non-derivatized)	splash10-0udj-0980000000-cf2f5959f50d6a62694e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxalic acid dibutyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9600000000-132943882319b560be96	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxalic acid dibutyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxalic acid dibutyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalic acid dibutyl ester 10V, Positive-QTOF	splash10-0udi-6390000000-204d60d56e3830fbca5d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalic acid dibutyl ester 20V, Positive-QTOF	splash10-0a4i-9110000000-d00c3f6782e62f881bce	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalic acid dibutyl ester 40V, Positive-QTOF	splash10-0a4i-9000000000-c265f5f1dcd78dc71cdd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalic acid dibutyl ester 10V, Negative-QTOF	splash10-004i-4930000000-c9cede7d47f3e17c07d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalic acid dibutyl ester 20V, Negative-QTOF	splash10-0002-4920000000-7ed6c31236ae7b4a9b73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalic acid dibutyl ester 40V, Negative-QTOF	splash10-05g3-9100000000-dd844fa785ba81ee6785	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalic acid dibutyl ester 10V, Positive-QTOF	splash10-0zfr-5590000000-200016946daec5a82c2a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalic acid dibutyl ester 20V, Positive-QTOF	splash10-0a4i-9410000000-7d5802a21f58928295ac	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalic acid dibutyl ester 40V, Positive-QTOF	splash10-0a4i-9100000000-5dce706e74304cf60a16	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalic acid dibutyl ester 10V, Negative-QTOF	splash10-0udi-0090000000-516b7f0e28a441316248	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalic acid dibutyl ester 20V, Negative-QTOF	splash10-00fr-9410000000-ec581abf3be8396f4858	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxalic acid dibutyl ester 40V, Negative-QTOF	splash10-00dl-9000000000-20d4d1ffcdf24de6f3ed	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB019908

KNApSAcK ID

Not Available

Chemspider ID

15472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16306

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1235791

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 Oxalic acid dibutyl ester (HMDB0040196)

MOL for HMDB0040196 (Oxalic acid dibutyl ester)

3D MOL for HMDB0040196 (Oxalic acid dibutyl ester)

3D SDF for HMDB0040196 (Oxalic acid dibutyl ester)

3D-SDF for HMDB0040196 (Oxalic acid dibutyl ester)

PDB for HMDB0040196 (Oxalic acid dibutyl ester)

3D PDB for HMDB0040196 (Oxalic acid dibutyl ester)

SMILES for HMDB0040196 (Oxalic acid dibutyl ester)

INCHI for HMDB0040196 (Oxalic acid dibutyl ester)

Structure for HMDB0040196 (Oxalic acid dibutyl ester)

3D Structure for HMDB0040196 (Oxalic acid dibutyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra