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Showing NP-Card for Oxaluric acid (NP0047104)

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Record Information
Version2.0
Created at2022-03-17 20:34:43 UTC
Updated at2022-03-17 20:34:43 UTC
NP-MRD IDNP0047104
Secondary Accession NumbersNone
Natural Product Identification
Common NameOxaluric acid
Description Oxaluric acid is found in Apis cerana, Escherichia coli and Trypanosoma brucei. Oxaluric acid was first documented in 2012 (PMID: 22583701).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047104 (Oxaluric acid)

Structure #1
  Mrv0541 02241207032D          

  9  8  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
    0.8250    1.4289    0.0000 O   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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  3  9  1  0  0  0  0
M  END
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3D MOL for NP0047104 (Oxaluric acid)

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3D SDF for NP0047104 (Oxaluric acid)
Structure #1
  Mrv0541 02241207032D          

  9  8  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
    0.8250    1.4289    0.0000 O   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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047104

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)

> <INCHI_KEY>
UWBHMRBRLOJJAA-UHFFFAOYSA-N

> <FORMULA>
C3H4N2O4

> <MOLECULAR_WEIGHT>
132.0749

> <EXACT_MASS>
132.017106626

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
10.178805989199013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-[(C-hydroxycarbonimidoyl)imino]acetic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-0.8277659361254961

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.929328352822345

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674337243753864

> <JCHEM_PKA_STRONGEST_BASIC>
2.253579704281219

> <JCHEM_POLAR_SURFACE_AREA>
113.97000000000001

> <JCHEM_REFRACTIVITY>
35.96169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxalureate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0047104 (Oxaluric acid)
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PDB for NP0047104 (Oxaluric acid)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2    5    6                                                  
CONECT    2    1    7    8                                                  
CONECT    3    4    5    9                                                  
CONECT    4    3                                                            
CONECT    5    1    3                                                       
CONECT    6    1                                                            
CONECT    7    2                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0047104 (Oxaluric acid)
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SMILES for NP0047104 (Oxaluric acid)
OC(=N)N=C(O)C(O)=O
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INCHI for NP0047104 (Oxaluric acid)
InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)
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Synonyms
ValueSource
MonooxalylureaChEBI
OnooxalylureaChEBI
OxalChEBI
OxalurateChEBI
Ureido(oxo)acetic acidChEBI
Oxaluric acidKegg
N-Carbamoyl-2-oxoglycineKegg
Ureido(oxo)acetateGenerator
OxalateGenerator
Oxalic acidGenerator
Oxalureic acidGenerator
OxalureateChEBI
Carbamoyloxamic acidMeSH
Chemical FormulaC3H4N2O4
Average Mass132.0749 Da
Monoisotopic Mass132.01711 Da
IUPAC Name2-hydroxy-2-[(C-hydroxycarbonimidoyl)imino]acetic acid
Traditional Nameoxalureate
CAS Registry Number585-05-7
SMILES
OC(=N)N=C(O)C(O)=O
InChI Identifier
InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)
InChI KeyUWBHMRBRLOJJAA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apis ceranaLOTUS Database
Escherichia coliBacteria
Theobroma cacaoFooDB
Trypanosoma bruceiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl 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-carbamoyl-alpha amino acids  
Alternative Parents
Substituents
  • N-carbamoyl-alpha-amino acid
    • 

  • N-acyl urea
    • 

  • Ureide
    • 

  • Dicarboximide
    • 

  • Urea
    • 

  • Carbonic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carbonyl group
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • 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-0.95ALOGPS
logP-0.83ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)2.67ChemAxon
pKa (Strongest Basic)2.25ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area113.97 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.96 m³·mol⁻¹ChemAxon
Polarizability10.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007307  
KNApSAcK IDC00007463  
Chemspider IDNot Available
KEGG Compound IDC00802  
BioCyc IDCPD-389  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound456  
PDB IDNot Available
ChEBI ID16582  
Good Scents IDNot Available
References
General References
  1. Jena NR, Mishra PC: Formation of ring-opened and rearranged products of guanine: mechanisms and biological significance. Free Radic Biol Med. 2012 Jul 1;53(1):81-94. doi: 10.1016/j.freeradbiomed.2012.04.008. Epub 2012 Apr 21. [PubMed:22583701  ] 
  2. Kim MI, Shin I, Cho S, Lee J, Rhee S: Structural and functional insights into (S)-ureidoglycolate dehydrogenase, a metabolic branch point enzyme in nitrogen utilization. PLoS One. 2012;7(12):e52066. doi: 10.1371/journal.pone.0052066. Epub 2012 Dec 20. [PubMed:23284870  ]