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Showing metabocard for Dimethyloxalylglycine (HMDB0251540)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:54:15 UTC
Update Date2021-09-26 23:03:35 UTC
HMDB IDHMDB0251540
Secondary Accession NumbersNone
Metabolite Identification
Common NameDimethyloxalylglycine
DescriptionDimethyloxalylglycine, also known as DMOG or N-oxalylglycine, belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Dimethyloxalylglycine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethyloxalylglycine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethyloxalylglycine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251540 (Dimethyloxalylglycine)

  Mrv1652309112110542D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for HMDB0251540 (Dimethyloxalylglycine)

HMDB0251540
     RDKit          3D
Dimethyloxalylglycine
 21 20  0  0  0  0  0  0  0  0999 V2000
   -4.2567   -0.9696   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    0.1447    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    0.0714    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -1.0541    0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    1.3457    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270    1.0892    0.6779 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.4272   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    0.0566   -1.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    0.1744   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    0.5594    0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -0.4718   -1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -0.6751   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -1.8726    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498   -0.7037    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948   -1.2416   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.9475   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128    1.9315    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    1.3928    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    0.2721   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -1.5450   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -0.8790   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
 12 19  1  0
 12 20  1  0
 12 21  1  0
M  END
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3D SDF for HMDB0251540 (Dimethyloxalylglycine)

  Mrv1652309112110542D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251540

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CNC(=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO5/c1-11-4(8)3-7-5(9)6(10)12-2/h3H2,1-2H3,(H,7,9)

> <INCHI_KEY>
BNJOZDZCRHCODO-UHFFFAOYSA-N

> <FORMULA>
C6H9NO5

> <MOLECULAR_WEIGHT>
175.14

> <EXACT_MASS>
175.048072394

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.93373171728132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl [(2-methoxy-2-oxoethyl)carbamoyl]formate

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.8439133636666668

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.076321264739734

> <JCHEM_PKA_STRONGEST_BASIC>
-6.18523618306729

> <JCHEM_POLAR_SURFACE_AREA>
81.7

> <JCHEM_REFRACTIVITY>
36.780300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(2-methoxy-2-oxoethyl)carbamoyl]formate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251540 (Dimethyloxalylglycine)

HMDB0251540
     RDKit          3D
Dimethyloxalylglycine
 21 20  0  0  0  0  0  0  0  0999 V2000
   -4.2567   -0.9696   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    0.1447    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    0.0714    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -1.0541    0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    1.3457    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270    1.0892    0.6779 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.4272   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    0.0566   -1.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    0.1744   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    0.5594    0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -0.4718   -1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -0.6751   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -1.8726    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498   -0.7037    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948   -1.2416   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.9475   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128    1.9315    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    1.3928    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    0.2721   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -1.5450   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -0.8790   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
 12 19  1  0
 12 20  1  0
 12 21  1  0
M  END
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PDB for HMDB0251540 (Dimethyloxalylglycine)

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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.930   4.001   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.931   4.771   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.265   2.461   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.932   4.001   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0251540 (Dimethyloxalylglycine)

COMPND    HMDB0251540
HETATM    1  C1  UNL     1      -4.257  -0.970  -0.009  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.426   0.145   0.164  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.051   0.071   0.337  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.494  -1.054   0.342  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.278   1.346   0.512  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.127   1.089   0.678  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.902   0.427  -0.307  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.323   0.057  -1.359  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.323   0.174  -0.124  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.868   0.559   0.942  1.00  0.00           O  
HETATM   11  O5  UNL     1       3.098  -0.472  -1.076  1.00  0.00           O  
HETATM   12  C6  UNL     1       4.491  -0.675  -0.806  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.892  -1.873   0.548  1.00  0.00           H  
HETATM   14  H2  UNL     1      -5.250  -0.704   0.435  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.395  -1.242  -1.071  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.456   1.948  -0.416  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.713   1.932   1.337  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.616   1.393   1.548  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.829   0.272  -0.323  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.576  -1.545  -0.107  1.00  0.00           H  
HETATM   21  H9  UNL     1       5.060  -0.879  -1.731  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   16   17
CONECT    6    7   18
CONECT    7    8    8    9
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   19   20   21
END
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SMILES for HMDB0251540 (Dimethyloxalylglycine)

COC(=O)CNC(=O)C(=O)OC
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INCHI for HMDB0251540 (Dimethyloxalylglycine)

InChI=1S/C6H9NO5/c1-11-4(8)3-7-5(9)6(10)12-2/h3H2,1-2H3,(H,7,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DMOGChEBI
Methyl N-(2-methoxy-2-oxoacetyl)glycinateChEBI
N-(2-Methoxy-2-oxoacetyl)glycine methyl esterChEBI
N-Oxalylglycine dimethyl esterChEBI
Methyl N-(2-methoxy-2-oxoacetyl)glycinic acidGenerator
DMOG CPDHMDB
N-(Carboxycarbonyl)glycineHMDB
N-OxalylglycineHMDB
OxaloglycineHMDB
OxalylglycineHMDB
Chemical FormulaC6H9NO5
Average Molecular Weight175.14
Monoisotopic Molecular Weight175.048072394
IUPAC Namemethyl [(2-methoxy-2-oxoethyl)carbamoyl]formate
Traditional Namemethyl [(2-methoxy-2-oxoethyl)carbamoyl]formate
CAS Registry NumberNot Available
SMILES
COC(=O)CNC(=O)C(=O)OC
InChI Identifier
InChI=1S/C6H9NO5/c1-11-4(8)3-7-5(9)6(10)12-2/h3H2,1-2H3,(H,7,9)
InChI KeyBNJOZDZCRHCODO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • N-acyl-alpha amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID487098
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound560326
PDB IDNot Available
ChEBI ID102218
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]