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Showing Compound Carotamine (FDB019618)

Record Information
Version1.0
Creation date2010-04-08 22:14:28 UTC
Update date2019-11-26 03:17:42 UTC
Primary IDFDB019618
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCarotamine
DescriptionCarotamine belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Carotamine has been detected, but not quantified in, root vegetables. This could make carotamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Carotamine.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-amino-4-(4-aminobenzoylamino)Benzoic acidHMDB
2-Amino-4-(4-aminobenzamido)benzoateGenerator
2-Amino-4-(4-aminobenzoylamino)benzoic aciddb_source
Carotaminedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP1.1ALOGPS
logP1.71ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.85ChemAxon
pKa (Strongest Basic)2.79ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity78.25 m³·mol⁻¹ChemAxon
Polarizability28 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H13N3O3
IUPAC name2-amino-4-(4-aminobenzamido)benzoic acid
InChI IdentifierInChI=1S/C14H13N3O3/c15-9-3-1-8(2-4-9)13(18)17-10-5-6-11(14(19)20)12(16)7-10/h1-7H,15-16H2,(H,17,18)(H,19,20)
InChI KeyGGUOSFAJMKBDFW-UHFFFAOYSA-N
Isomeric SMILESNC1=CC=C(C=C1)C(=O)NC1=CC=C(C(O)=O)C(N)=C1
Average Molecular Weight271.2713
Monoisotopic Molecular Weight271.095691297
Classification
Description Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Aminobenzoic acid
  • Aminobenzoic acid or derivatives
  • Benzamide
  • Benzoic acid or derivatives
  • Benzoic acid
  • Aniline or substituted anilines
  • Benzoyl
  • Vinylogous amide
  • Amino acid
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.99%; H 4.83%; N 15.49%; O 17.69%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCarotamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fk9-9840000000-a4733bea2808044b87daSpectrum
Predicted GC-MSCarotamine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-7983000000-d5433a9fdaf0ae7a1098Spectrum
Predicted GC-MSCarotamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCarotamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0390000000-f5beb44d25a210daa3de2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0940000000-861df48f737921060d762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-9f4d88b03e668d7b7b372016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-0090000000-609a1002d0eeea45edea2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1390000000-979fd25463bbfc61222e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-8910000000-e7472930d56ad89d8d5f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-38eed0c1cb7bbe122ed32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0390000000-af8afae3fb06fcc842602021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xu-9710000000-564d3b92a81ccf59e65e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-f8f70dc84ae52b63d29d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0190000000-942c86e227e4c8e5bdb12021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-1910000000-ae4050177c0ae149fa402021-09-25View Spectrum
NMRNot Available
ChemSpider ID30777387
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39955
CRC / DFC (Dictionary of Food Compounds) IDDXK36-W:MCM66-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference