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Showing NP-Card for amino({[hydroxy(phenyl)methylidene]amino})acetic acid (NP0240244)

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Record Information
Version2.0
Created at2022-09-07 00:01:04 UTC
Updated at2022-09-07 00:01:04 UTC
NP-MRD IDNP0240244
Secondary Accession NumbersNone
Natural Product Identification
Common Nameamino({[hydroxy(phenyl)methylidene]amino})acetic acid
DescriptionSCHEMBL196586 belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. amino({[hydroxy(phenyl)methylidene]amino})acetic acid is found in Daphnia magna. Based on a literature review very few articles have been published on SCHEMBL196586.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0240244 (amino({[hydroxy(phenyl)methylidene]amino})acetic acid)


  Mrv1652309072202012D          

 14 14  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for NP0240244 (amino({[hydroxy(phenyl)methylidene]amino})acetic acid)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.8716   -0.8963    0.5347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    0.4182    0.7414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9685    0.5899    0.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -0.3517    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -1.5820   -0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -0.1458   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -1.1198   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -0.9270   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707    0.3081   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    1.3123    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    1.0947    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    1.3505   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    2.5889   -0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    0.8913   -0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -1.1888   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -1.6025    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    0.7011    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -2.4406    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -2.1004   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -1.7372   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    0.4370   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    2.2860    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    1.9162    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696    0.1979   -0.6555 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 14  1  0
 12 13  2  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  1
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 14 24  1  0
M  END
Download

3D SDF for NP0240244 (amino({[hydroxy(phenyl)methylidene]amino})acetic acid)


  Mrv1652309072202012D          

 14 14  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240244

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(N=C(O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O3/c10-7(9(13)14)11-8(12)6-4-2-1-3-5-6/h1-5,7H,10H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
JRARHYJPRBTPIT-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O3

> <MOLECULAR_WEIGHT>
194.19

> <EXACT_MASS>
194.06914219

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.447469034568453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-{[hydroxy(phenyl)methylidene]amino}acetic acid

> <JCHEM_LOGP>
-1.105362464725797

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.28906423733593

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5163046943865144

> <JCHEM_PKA_STRONGEST_BASIC>
5.8988360762321665

> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001

> <JCHEM_REFRACTIVITY>
49.495300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
amino({[hydroxy(phenyl)methylidene]amino})acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0240244 (amino({[hydroxy(phenyl)methylidene]amino})acetic acid)

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PDB for NP0240244 (amino({[hydroxy(phenyl)methylidene]amino})acetic acid)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  N   UNK     0       1.334   6.930   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0240244 (amino({[hydroxy(phenyl)methylidene]amino})acetic acid)
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SMILES for NP0240244 (amino({[hydroxy(phenyl)methylidene]amino})acetic acid)
NC(N=C(O)C1=CC=CC=C1)C(O)=O
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INCHI for NP0240244 (amino({[hydroxy(phenyl)methylidene]amino})acetic acid)
InChI=1S/C9H10N2O3/c10-7(9(13)14)11-8(12)6-4-2-1-3-5-6/h1-5,7H,10H2,(H,11,12)(H,13,14)
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H10N2O3
Average Mass194.1900 Da
Monoisotopic Mass194.06914 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
NC(N=C(O)C1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C9H10N2O3/c10-7(9(13)14)11-8(12)6-4-2-1-3-5-6/h1-5,7H,10H2,(H,11,12)(H,13,14)
InChI KeyJRARHYJPRBTPIT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Daphnia magnaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid 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  
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Carboximidic acid
    • 

  • Carboximidic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Organic oxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID60652127  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53970137  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]