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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:37 UTC
Update Date2019-07-23 06:09:34 UTC
HMDB IDHMDB0031813
Secondary Accession Numbers
  • HMDB31813
Metabolite Identification
Common NameN-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid
DescriptionN-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom. N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid has been detected, but not quantified in, pulses. This could make N-carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid a potential biomarker for the consumption of these foods.
Structure
Data?1563862174
Synonyms
ValueSource
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetateGenerator
2-[(C-Hydroxycarbonimidoyl)amino]-2-(4-hydroxyphenyl)acetateGenerator
Chemical FormulaC9H10N2O4
Average Molecular Weight210.1867
Monoisotopic Molecular Weight210.064056818
IUPAC Name2-(carbamoylamino)-2-(4-hydroxyphenyl)acetic acid
Traditional Name(carbamoylamino)(4-hydroxyphenyl)acetic acid
CAS Registry Number32507-69-0
SMILES
NC(=O)NC(C(O)=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)
InChI KeyGSHIDXLOTQDUAV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl 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-carbamoyl-alpha amino acids
Alternative Parents
Substituents
  • N-carbamoyl-alpha-amino acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carbonic acid derivative
  • Urea
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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
Water Solubility3.66 g/LALOGPS
logP0.81ALOGPS
logP-0.029ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.4ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.46 m³·mol⁻¹ChemAxon
Polarizability19.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06dl-3900000000-d838cdf73628193aecb8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-000i-0090000000-ec0d097a5bba4872036bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03xr-0950000000-e7ad332ca16eaadbfbb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-0900000000-b16abbd7fa1a87313bc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-4900000000-0ffe3f916299d05375c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014l-3920000000-0714b8948b807ee61e57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bc-6900000000-cc92be340b123217da3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-a204c5d7dc95787b2398Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FoodDB IDFDB008488
KNApSAcK IDNot Available
Chemspider ID503219
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound578941
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .