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Allantoic acid (PC000631)

Record Information
Version1.0
Creation date2015-10-09 22:31:39 UTC
Update date2017-01-19 02:36:30 UTC
FoodComEx IDPC000631
FoodDB RecordFDB012646
Chemical Information
NameAllantoic acid
DescriptionAllantoic acid, also known as diureidoacetate or allantoate, 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. Allantoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Allantoic acid is an organic compound with the chemical formula C4H8N4O4. Allantoic acid exists in all living species, ranging from bacteria to humans. Outside of the human body, Allantoic acid has been detected, but not quantified in, several different foods, such as brassicas, highbush blueberries, wild rices, radish, and dills. This could make allantoic acid a potential biomarker for the consumption of these foods.
CAS Number99-16-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Acetic acid, bis((aminocarbonyl)amino)-biospider
Acetic acid, bis[(aminocarbonyl)amino]-biospider
Allantoatebiospider
Bis((aminocarbonyl)amino)acetic acidbiospider
Bis(carbamoylamino)acetic acidbiospider
Bis[(aminocarbonyl)amino]acetateGenerator
Bis[(aminocarbonyl)amino]acetic acidbiospider
Bis[(aminocarbonyl)amino]acetic acid, 9CIdb_source
Diureidoacetatebiospider
Diureidoacetic aciddb_source
Hidantoic acid (obsol.)db_source
Chemical FormulaC4H8N4O4
IUPAC name2,2-bis(carbamoylamino)acetic acid
InChI IdentifierInChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
InChI KeyNUCLJNSWZCHRKL-UHFFFAOYSA-N
Isomeric SMILESNC(=O)NC(NC(N)=O)C(O)=O
Average Molecular Weight176.1307
Monoisotopic Molecular Weight176.054554764
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
  • Urea
  • Carbonic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointMp 173° dec.DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 300 mg
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
MetaSci HMDB0001209
Toronto Research Chemicals A541500
Toronto Research Chemicals HMDB0001209