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Showing metabocard for Oxamide (HMDB0341188)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:34:44 UTC
Update Date2022-09-22 18:35:05 UTC
HMDB IDHMDB0341188
Secondary Accession NumbersNone
Metabolite Identification
Common NameOxamide
Descriptionoxamide, also known as diaminoglyoxal or oxamimidic acid, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. oxamide is an extremely weak basic (essentially neutral) compound (based on its pKa). A dicarboxylic acid diamide of oxalic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341188 (Oxamide)


  Mrv1652305062021452D          

  6  5  0  0  0  0            999 V2000
    2.8072   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for HMDB0341188 (Oxamide)

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3D SDF for HMDB0341188 (Oxamide)

  Mrv1652305062021452D          

  6  5  0  0  0  0            999 V2000
    2.8072   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341188

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)

> <INCHI_KEY>
YIKSCQDJHCMVMK-UHFFFAOYSA-N

> <FORMULA>
C2H4N2O2

> <MOLECULAR_WEIGHT>
88.0654

> <EXACT_MASS>
88.027277382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.072538591686623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanediamide

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-1.8776367966666667

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.72093002406535

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.407391900873225

> <JCHEM_PKA_STRONGEST_BASIC>
-4.250289222269532

> <JCHEM_POLAR_SURFACE_AREA>
86.18

> <JCHEM_REFRACTIVITY>
18.083000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341188 (Oxamide)
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PDB for HMDB0341188 (Oxamide)
HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0       5.240  -1.925   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.574   1.925   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       3.907   0.385   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       7.907  -0.385   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.240  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.574   0.385   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    5                                                            
CONECT    4    6                                                            
CONECT    5    1    3    6                                                  
CONECT    6    2    4    5                                                  
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for HMDB0341188 (Oxamide)
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SMILES for HMDB0341188 (Oxamide)
NC(=O)C(N)=O
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INCHI for HMDB0341188 (Oxamide)
InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Carbamoylformimidic acidChEBI
DiaminoglyoxalChEBI
OxalamideChEBI
Oxalic acid diamideChEBI
Oxamimidic acidChEBI
1-CarbamoylformimidateGenerator
Oxalate diamideGenerator
OxamimidateGenerator
Chemical FormulaC2H4N2O2
Average Molecular Weight88.0654
Monoisotopic Molecular Weight88.027277382
IUPAC Nameethanediamide
Traditional Nameoxamide
CAS Registry NumberNot Available
SMILES
NC(=O)C(N)=O
InChI Identifier
InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)
InChI KeyYIKSCQDJHCMVMK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids and derivatives  
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
PropertyValueSource
logP-2.1ALOGPS
logP-1.9ChemAxon
logS0.18ALOGPS
pKa (Strongest Acidic)13.41ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.18 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity18.08 m³·mol⁻¹ChemAxon
Polarizability7.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
GC-MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Oxamide GC-MS (3 TMS)splash10-0uki-7910000000-b72673e4ec7e103740b62014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Oxamide GC-MS (2 TMS)splash10-0uxr-2900000000-684bf43105b4b9873f522014-06-16HMDB team, MONA, MassBankView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOxamide  
METLIN IDNot Available
PubChem Compound10113  
PDB IDNot Available
ChEBI ID48248  
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. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]