Showing Compound Card for Allantoic acid (CDB004892)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Created at2020-04-17 18:47:38 UTC
Updated at2020-11-18 16:38:56 UTC
CannabisDB IDCDB004892
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common 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. Allantoic acid is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bis[(aminocarbonyl)amino]acetic acidChEBI
Diureidoacetic acidChEBI
Bis[(aminocarbonyl)amino]acetateGenerator
DiureidoacetateGenerator
AllantoateGenerator
Allantoic acid, monosodium saltMeSH, HMDB
Chemical FormulaC4H8N4O4
Average Molecular Weight176.13
Monoisotopic Molecular Weight176.0546
IUPAC Name2,2-bis(carbamoylamino)acetic acid
Traditional Nameallantoic acid
CAS Registry Number99-16-1
SMILES
NC(=O)NC(NC(N)=O)C(O)=O
InChI Identifier
InChI=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
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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point180 - 181 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.1ALOGPS
logP-2.6ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.24ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area147.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.1 m³·mol⁻¹ChemAxon
Polarizability14.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSAllantoic acid, non-derivatized, GC-MS Spectrumsplash10-0002-1900000000-21581f2d921374c16317Spectrum
GC-MSAllantoic acid, non-derivatized, GC-MS Spectrumsplash10-0uej-0911000000-7b31dde6fb9c6e9ac110Spectrum
GC-MSAllantoic acid, non-derivatized, GC-MS Spectrumsplash10-0f7a-0900000000-d8f1371697a09dc2d063Spectrum
GC-MSAllantoic acid, non-derivatized, GC-MS Spectrumsplash10-0udi-0920000000-7557e41727738c553aefSpectrum
Predicted GC-MSAllantoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000x-9800000000-0da9967a35111f5e77c5Spectrum
Predicted GC-MSAllantoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9320000000-3e52483917d7449c6f21Spectrum
Predicted GC-MSAllantoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-9500000000-311fe8e2669139e600842012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-03k9-9000000000-eb594a4f54a39f5aaad42012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-03di-9000000000-24cb204bd4d824cf2b532012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-003r-0900000000-91ad7fef4b504549f8492012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-000i-9500000000-1f86fa2bb6e6a3e1988e2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-000i-9000000000-6f90d802bf75ec4bc1872012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-00dr-9000000000-3900e78a2acf61f39eff2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-00dl-9000000000-e98594c1e1b2aa50540a2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-003r-0900000000-91ad7fef4b504549f8492017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-000i-9500000000-1f86fa2bb6e6a3e1988e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-000i-9000000000-6f90d802bf75ec4bc1872017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00dr-9000000000-3900e78a2acf61f39eff2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00dl-9000000000-e98594c1e1b2aa50540a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-03dl-9000000000-c2a7cae004d98357168a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03di-9000000000-31fc32546236ce67c00c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-27a2a739677caaa22b0a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-000i-9400000000-120384794acaedafde992021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9000000000-bf94440d44163d36a2e42021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-004r-9500000000-f32dafebab7d351734b52021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-1900000000-e1f2f46a56a37aa069122016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00li-9600000000-ee4b95c0d08c896e38432016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9300000000-1beb69c57c7dfcea43512016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-9800000000-682ec8d4340d0075c3692016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5i-9400000000-6faaacd64e9faecfb1bf2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-ac2cde105e2954f49b462016-09-12View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
Pathways
Pathways
Protein Targets
Enzymes
Protein NameGene NameLocusUniprot IDDetails
Probable allantoicaseALLC2q35Q8N6M5 details
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0001209
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012646
KNApSAcK IDC00007470
Chemspider ID198
KEGG Compound IDC00499
BioCyc IDALLANTOATE
BiGG IDNot Available
Wikipedia LinkAllantoic_acid
METLIN ID343
PubChem Compound203
PDB IDNot Available
ChEBI ID30837
References
General ReferencesNot Available

Enzymes

Enzyme Details
1. Probable allantoicase
General function:
Involved in allantoicase activity
Specific function:
The function of this enzyme is unclear as allantoicase activity is not known to exist in mammals.
Gene Name:
ALLC
Uniprot ID:
Q8N6M5
Molecular weight:
43558.25