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Showing NP-Card for Oxamic acid (NP0084307)

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Record Information
Version2.0
Created at2022-04-29 05:04:48 UTC
Updated at2022-04-29 05:04:48 UTC
NP-MRD IDNP0084307
Secondary Accession NumbersNone
Natural Product Identification
Common NameOxamic acid
Description Oxamic acid is found in Apis cerana and Triticum aestivum . Oxamic acid was first documented in 2013 (PMID: 23560609).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0084307 (Oxamic acid)


  Mrv0541 02231217172D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
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3D MOL for NP0084307 (Oxamic acid)

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3D SDF for NP0084307 (Oxamic acid)

  Mrv0541 02231217172D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084307

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)

> <INCHI_KEY>
SOWBFZRMHSNYGE-UHFFFAOYSA-N

> <FORMULA>
C2H3NO3

> <MOLECULAR_WEIGHT>
89.0501

> <EXACT_MASS>
89.011292967

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
6.651023515273472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamoylformic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-1.0706941829999999

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.712851832543365

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4854919018040813

> <JCHEM_PKA_STRONGEST_BASIC>
-6.211725314364908

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
16.2608

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxamic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0084307 (Oxamic acid)
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PDB for NP0084307 (Oxamic acid)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0084307 (Oxamic acid)
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SMILES for NP0084307 (Oxamic acid)
NC(=O)C(O)=O
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INCHI for NP0084307 (Oxamic acid)
InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)
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View in JSmol
Synonyms
ValueSource
Amino(oxo)acetic acidChEBI
Oxalic monoamideChEBI
Oxamic acidKegg
Amino(oxo)acetateGenerator
Acid, oxamidicMeSH
Aminooxoacetic acidMeSH
Oxalamic acidMeSH
Oxamidic acidMeSH
Acid, oxamicMeSH
Acid, aminooxoaceticMeSH
Acid, oxalamicMeSH
Chemical FormulaC2H3NO3
Average Mass89.0501 Da
Monoisotopic Mass89.01129 Da
IUPAC Namecarbamoylformic acid
Traditional Nameoxamic acid
CAS Registry NumberNot Available
SMILES
NC(=O)C(O)=O
InChI Identifier
InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)
InChI KeySOWBFZRMHSNYGE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apis ceranaLOTUS Database
Triticum aestivumPlant
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
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • 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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.4ALOGPS
logP-1.1ChemAxon
logS0.08ALOGPS
pKa (Strongest Acidic)2.49ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity16.26 m³·mol⁻¹ChemAxon
Polarizability6.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB03940  
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC01444  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOxamate  
METLIN IDNot Available
PubChem Compound974  
PDB IDNot Available
ChEBI ID18058  
Good Scents IDNot Available
References
General References
  1. Marlier JF, Cleland WW, Zeczycki TN: Oxamate is an alternative substrate for pyruvate carboxylase from Rhizobium etli. Biochemistry. 2013 Apr 30;52(17):2888-94. doi: 10.1021/bi400075t. Epub 2013 Apr 18. [PubMed:23560609  ] 
  2. Miskimins WK, Ahn HJ, Kim JY, Ryu S, Jung YS, Choi JY: Synergistic anti-cancer effect of phenformin and oxamate. PLoS One. 2014 Jan 21;9(1):e85576. doi: 10.1371/journal.pone.0085576. eCollection 2014. [PubMed:24465604  ]