Showing Compound Card for (S)-Ureidoglycolic acid (CDB005233)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Created at2020-04-17 19:22:40 UTC
Updated at2020-11-18 16:39:35 UTC
CannabisDB IDCDB005233
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name(S)-Ureidoglycolic acid
Description(S)-Ureidoglycolic acid, also known as (S)-ureidoglycolate, 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. The (-)-enantiomer of ureidoglycolic acid (S)-Ureidoglycolic acid is an extremely weak basic (essentially neutral) compound (based on its pKa) (S)-Ureidoglycolic acid exists in all living species, ranging from bacteria to humans. (S)-Ureidoglycolic acid is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-UreidoglycolateChEBI
(S)-UreidoglycolateChEBI
(-)-Ureidoglycolic acidGenerator
(S)-[(Aminocarbonyl)amino]hydroxy-acetic acidHMDB
S-(-)-Ureidoglycolic acidHMDB
UreidoglycolateHMDB
Chemical FormulaC3H6N2O4
Average Molecular Weight134.09
Monoisotopic Molecular Weight134.0328
IUPAC Name(2S)-2-(carbamoylamino)-2-hydroxyacetic acid
Traditional Nameureidoglycolate
CAS Registry Number7424-03-5
SMILES
NC(=O)N[C@@H](O)C(O)=O
InChI Identifier
InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1
InChI KeyNWZYYCVIOKVTII-SFOWXEAESA-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
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Carbonic acid derivative
  • Urea
  • Alkanolamine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.1ALOGPS
logP-2ChemAxon
logS-0.3ALOGPS
pKa (Strongest Acidic)2.94ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.32 m³·mol⁻¹ChemAxon
Polarizability10.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(S)-Ureidoglycolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01r6-9100000000-a7e6b112e52795850588Spectrum
Predicted GC-MS(S)-Ureidoglycolic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02mi-8920000000-76af510166ac80995acdSpectrum
Predicted GC-MS(S)-Ureidoglycolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9700000000-3a4e2e6ced0b05835ca92015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-9000000000-f71cc7c577d24a5938252015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9000000000-8e08566417cf9479b4342015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9100000000-b163bec3ba10c56f66462015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9000000000-9777b17cbceaafa658b02015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-e546d2761ff46042436b2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9100000000-f83fb023b339c1a74e1a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-10d946d055df2a11aace2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c52992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9500000000-098f8ca862d2f98d80ad2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0h2f-9200000000-2b972ed857e447394a612021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-940f7cfcfa787f6857ae2021-09-23View Spectrum
NMRNot Available
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 IDHMDB0001005
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022364
KNApSAcK IDC00007466
Chemspider ID388403
KEGG Compound IDC00603
BioCyc IDCPD-1091
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5935
PubChem Compound439269
PDB IDNot Available
ChEBI ID15412
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