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Showing NP-Card for 2-[(1-hydroxyethylidene)amino]benzoic acid (NP0319980)

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Record Information
Version2.0
Created at2022-09-11 21:17:55 UTC
Updated at2022-09-11 21:17:55 UTC
NP-MRD IDNP0319980
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(1-hydroxyethylidene)amino]benzoic acid
Description 2-[(1-hydroxyethylidene)amino]benzoic acid is found in Streptomyces mutabilis.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0319980 (2-[(1-hydroxyethylidene)amino]benzoic acid)

 
  Mrv0541 07101214012D          
 
 13 13  0  0  0  0            999 V2000
   13.8664   -8.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8664   -9.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1483   -8.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810   -8.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1483   -9.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810   -9.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4371   -8.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2956   -8.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5843   -7.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4371   -9.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5843  -10.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2956  -10.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733  -10.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
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3D MOL for NP0319980 (2-[(1-hydroxyethylidene)amino]benzoic acid)

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3D SDF for NP0319980 (2-[(1-hydroxyethylidene)amino]benzoic acid)
 
  Mrv0541 07101214012D          
 
 13 13  0  0  0  0            999 V2000
   13.8664   -8.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8664   -9.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1483   -8.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810   -8.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1483   -9.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810   -9.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4371   -8.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2956   -8.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5843   -7.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4371   -9.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5843  -10.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2956  -10.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733  -10.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0319980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

> <INCHI_KEY>
QSACCXVHEVWNMX-UHFFFAOYSA-N

> <FORMULA>
C9H9NO3

> <MOLECULAR_WEIGHT>
179.1727

> <EXACT_MASS>
179.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.476517868860654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetamidobenzoic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.518539091333333

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.163825292951621

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.56109182165836

> <JCHEM_PKA_STRONGEST_BASIC>
-4.486576719814413

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
48.177200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylanthranilic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0319980 (2-[(1-hydroxyethylidene)amino]benzoic acid)
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PDB for NP0319980 (2-[(1-hydroxyethylidene)amino]benzoic acid)
HEADER    PROTEIN                                 10-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JUL-12         0                                  
HETATM    1  C   UNK     0      25.884 -15.706   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.884 -17.252   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.543 -14.936   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.218 -14.936   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.543 -18.015   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      27.218 -18.015   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      23.216 -15.706   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      28.552 -15.700   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      27.224 -13.391   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      23.216 -17.252   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.224 -19.554   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.552 -20.317   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      25.897 -20.324   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   10                                                       
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    5    7                                                       
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0319980 (2-[(1-hydroxyethylidene)amino]benzoic acid)
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SMILES for NP0319980 (2-[(1-hydroxyethylidene)amino]benzoic acid)
CC(=O)NC1=CC=CC=C1C(O)=O
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INCHI for NP0319980 (2-[(1-hydroxyethylidene)amino]benzoic acid)
InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
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Synonyms
ValueSource
2-(Acetylamino)-benzoic acidChEBI
2-(Acetylamino)benzoic acidChEBI
2-CarboxyacetanilideChEBI
O-Acetamidobenzoic acidChEBI
O-Acetoaminobenzoic acidChEBI
N-Acetylanthranilic acidKegg
2-(Acetylamino)-benzoateGenerator
2-(Acetylamino)benzoateGenerator
O-AcetamidobenzoateGenerator
O-AcetoaminobenzoateGenerator
N-Acetylanthranilic acid, sodium saltMeSH
Chemical FormulaC9H9NO3
Average Mass179.1727 Da
Monoisotopic Mass179.05824 Da
IUPAC Name2-acetamidobenzoic acid
Traditional NameN-acetylanthranilic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NC1=CC=CC=C1C(O)=O
InChI Identifier
InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChI KeyQSACCXVHEVWNMX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces mutabilisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentBenzoic acids  
Alternative Parents
Substituents
  • Benzoic acid
    • 

  • Benzoyl
    • 

  • Carboximidic acid
    • 

  • Carboximidic acid derivative
    • 

  • Carboxylic acid derivative
    • 

  • Organic 1,3-dipolar compound
    • 

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

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1ALOGPS
logP1.52ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.56ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.18 m³·mol⁻¹ChemAxon
Polarizability17.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC06332  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkN-Acetylanthranilic acid  
METLIN IDNot Available
PubChem Compound6971  
PDB IDNot Available
ChEBI ID36555  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]