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Showing NP-Card for Nitraminoacetic acid (NP0021710)

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Record Information
Version2.0
Created at2021-01-06 06:59:15 UTC
Updated at2021-07-15 17:37:04 UTC
NP-MRD IDNP0021710
Secondary Accession NumbersNone
Natural Product Identification
Common NameNitraminoacetic acid
Provided ByNPAtlasNPAtlas Logo
Description Nitraminoacetic acid is found in Streptomyces. Nitraminoacetic acid was first documented in 1968 (PMID: 5671992). Based on a literature review very few articles have been published on 2-(nitroamino)acetic acid.
Structure
Data?1624506914
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021710 (Nitraminoacetic acid)


  Mrv1652306242105183D          

 12 11  0  0  0  0            999 V2000
   -2.2876   -1.4752    0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.4856    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.8304    0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.6033   -0.5047 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6318    0.2764    0.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    0.2854    0.1814 N   0  3  0  0  0  4  0  0  0  0  0  0
    2.7130   -0.7577    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    1.5387    0.0916 O   0  5  0  0  0  1  0  0  0  0  0  0
   -1.9664    1.3963   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.6684   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -0.2507   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    0.9136    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
Download

3D MOL for NP0021710 (Nitraminoacetic acid)

     RDKit          3D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.2876   -1.4752    0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.4856    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.8304    0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.6033   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    0.2764    0.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    0.2854    0.1814 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.7130   -0.7577    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    1.5387    0.0916 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9664    1.3963   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.6684   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -0.2507   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    0.9136    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
M  CHG  2   6   1   8  -1
M  END
Download

3D SDF for NP0021710 (Nitraminoacetic acid)


  Mrv1652306242105183D          

 12 11  0  0  0  0            999 V2000
   -2.2876   -1.4752    0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.4856    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.8304    0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.6033   -0.5047 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6318    0.2764    0.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    0.2854    0.1814 N   0  3  0  0  0  4  0  0  0  0  0  0
    2.7130   -0.7577    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    1.5387    0.0916 O   0  5  0  0  0  1  0  0  0  0  0  0
   -1.9664    1.3963   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.6684   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -0.2507   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    0.9136    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
> <DATABASE_ID>
NP0021710

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])N([H])[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)

> <INCHI_KEY>
MJHPFRRMGOFOJL-UHFFFAOYSA-N

> <FORMULA>
C2H4N2O4

> <MOLECULAR_WEIGHT>
120.064

> <EXACT_MASS>
120.017106617

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.997889449479297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(carboxymethyl)amino]nitro}-lambda1-oxidanyl

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-2.424007836471745

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.046145217515278

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.498625911771848

> <JCHEM_POLAR_SURFACE_AREA>
92.47

> <JCHEM_REFRACTIVITY>
21.985500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(carboxymethyl)aminonitro]-lambda1-oxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021710 (Nitraminoacetic acid)

     RDKit          3D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.2876   -1.4752    0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.4856    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.8304    0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.6033   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    0.2764    0.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    0.2854    0.1814 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.7130   -0.7577    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    1.5387    0.0916 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9664    1.3963   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.6684   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -0.2507   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    0.9136    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
M  CHG  2   6   1   8  -1
M  END
Download

PDB for NP0021710 (Nitraminoacetic acid)

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0      -2.288  -1.475   0.369  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.590  -0.486   0.053  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.049   0.830   0.185  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.205  -0.603  -0.505  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.632   0.276   0.290  0.00  0.00           N+0
HETATM    6  N   UNK     0       2.035   0.285   0.181  0.00  0.00           N+1
HETATM    7  O   UNK     0       2.713  -0.758   0.223  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.612   1.539   0.092  0.00  0.00           O-1
HETATM    9  H   UNK     0      -1.966   1.396  -0.652  0.00  0.00           H+0
HETATM   10  H   UNK     0       0.146  -1.668  -0.449  0.00  0.00           H+0
HETATM   11  H   UNK     0      -0.287  -0.251  -1.560  0.00  0.00           H+0
HETATM   12  H   UNK     0       0.247   0.914   1.037  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    9                                                       
CONECT    4    2    5   10   11                                             
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for NP0021710 (Nitraminoacetic acid)

Download
SMILES for NP0021710 (Nitraminoacetic acid)
[H]OC(=O)C([H])([H])N([H])[N+]([O-])=O
Download
INCHI for NP0021710 (Nitraminoacetic acid)
InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-(Nitroamino)acetateGenerator
NitraminoacetateGenerator
Chemical FormulaC2H4N2O4
Average Mass120.0640 Da
Monoisotopic Mass120.01711 Da
IUPAC Name{[(carboxymethyl)amino]nitro}-lambda1-oxidanyl
Traditional Name[(carboxymethyl)aminonitro]-lambda1-oxidanyl
CAS Registry NumberNot Available
SMILES
OC(=O)CN[N+]([O-])=O
InChI Identifier
InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)
InChI KeyMJHPFRRMGOFOJL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Chemical Taxonomy
ClassificationNot classified
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-0.4ALOGPS
logP-2.4ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area92.47 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity21.99 m³·mol⁻¹ChemAxon
Polarizability9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA021235  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23521  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25184  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Miyazaki Y, Kono Y, Shimazu A, Takeuchi S, Yonehara H: Production of nitraminoacetic acid by Streptomyces noursei 8054-MC3. J Antibiot (Tokyo). 1968 Apr;21(4):279-82. doi: 10.7164/antibiotics.21.279. [PubMed:5671992  ]