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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:18 UTC
Update Date2022-03-07 02:53:16 UTC
HMDB IDHMDB0032175
Secondary Accession Numbers
  • HMDB32175
Metabolite Identification
Common NameN-Benzoylanthranilic acid
DescriptionN-Benzoylanthranilic acid, also known as 2-(benzoylamino)benzoic acid or 2'-carboxybenzanilide, 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. Based on a literature review very few articles have been published on N-Benzoylanthranilic acid.
Structure
Data?1563862229
Synonyms
ValueSource
2'-CarboxybenzanilideChEBI
2-(Benzoylamino)benzoic acidChEBI
Dianthramid bChEBI
O-Benzamidobenzoic acidChEBI
2-Benzoylaminobenzoic acidKegg
2-(Benzoylamino)benzoateGenerator
O-BenzamidobenzoateGenerator
2-BenzoylaminobenzoateGenerator
N-BenzoylanthranilateGenerator
2-(Benzoylamino)-benzoic acidHMDB
2-Benzamido-benzoic acidHMDB
2-Benzamidobenzoic acidHMDB
2-Benzoylamino-benzoic acidHMDB
2-[(Phenylcarbonyl)amino]benzoic acidHMDB
Chemical FormulaC14H11NO3
Average Molecular Weight241.242
Monoisotopic Molecular Weight241.073893223
IUPAC Name2-benzamidobenzoic acid
Traditional NameN-benzoylanthranilic acid
CAS Registry Number579-93-1
SMILES
OC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)
InChI KeyWXVLIIDDWFGYCV-UHFFFAOYSA-N
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
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point183.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point341.00 to 342.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.54Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.086 g/LALOGPS
logP2.64ALOGPS
logP3.37ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity68.85 m³·mol⁻¹ChemAxon
Polarizability24.62 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+154.8931661259
DarkChem[M-H]-151.79431661259
DeepCCS[M+H]+153.80430932474
DeepCCS[M-H]-151.40830932474
DeepCCS[M-2H]-184.56730932474
DeepCCS[M+Na]+159.7330932474
AllCCS[M+H]+154.332859911
AllCCS[M+H-H2O]+150.432859911
AllCCS[M+NH4]+157.932859911
AllCCS[M+Na]+159.032859911
AllCCS[M-H]-155.032859911
AllCCS[M+Na-2H]-154.632859911
AllCCS[M+HCOO]-154.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Benzoylanthranilic acidOC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C13416.8Standard polar33892256
N-Benzoylanthranilic acidOC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C12329.2Standard non polar33892256
N-Benzoylanthranilic acidOC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C12294.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Benzoylanthranilic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C12289.9Semi standard non polar33892256
N-Benzoylanthranilic acid,1TMS,isomer #2C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=CC=C1C(=O)O2152.9Semi standard non polar33892256
N-Benzoylanthranilic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC=C1N(C(=O)C1=CC=CC=C1)[Si](C)(C)C2165.9Semi standard non polar33892256
N-Benzoylanthranilic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC=C1N(C(=O)C1=CC=CC=C1)[Si](C)(C)C2258.0Standard non polar33892256
N-Benzoylanthranilic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C12505.5Semi standard non polar33892256
N-Benzoylanthranilic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=CC=C1C(=O)O2402.1Semi standard non polar33892256
N-Benzoylanthranilic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2618.4Semi standard non polar33892256
N-Benzoylanthranilic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2606.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzoylanthranilic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1920000000-aaa2efac46d26dcd64612017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzoylanthranilic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0ab9-5980000000-804ec3cb2b629577ae742017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzoylanthranilic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzoylanthranilic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 10V, Positive-QTOFsplash10-006x-0290000000-ef9cf1e496343a11693a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 20V, Positive-QTOFsplash10-0a4i-0940000000-b499f0d61e231d2b87892015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 40V, Positive-QTOFsplash10-0a4i-3900000000-4f944d164c08efc8b2332015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 10V, Negative-QTOFsplash10-0005-0970000000-c1d8a7abfb90fa3e89472015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 20V, Negative-QTOFsplash10-0002-1910000000-6e7f464d1ca47208d5032015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 40V, Negative-QTOFsplash10-00ou-9700000000-45f38e844f05c5e5c2992015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 10V, Negative-QTOFsplash10-0005-0970000000-86537e7ae91f243d9ef02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 20V, Negative-QTOFsplash10-004j-7900000000-5b84500d4a34357e79b22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 40V, Negative-QTOFsplash10-004i-9100000000-112294cf47385bdf3fe72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 10V, Positive-QTOFsplash10-0a4i-0950000000-72ff69b981a930c9ec922021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 20V, Positive-QTOFsplash10-0a4i-0900000000-a287574e3ffb53c521fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 40V, Positive-QTOFsplash10-0fi0-9500000000-5b0c47880e7d6b7282a02021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009016
KNApSAcK IDC00007559
Chemspider ID61757
KEGG Compound IDC03141
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68482
PDB IDNot Available
ChEBI ID50037
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1584101
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .