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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-16 14:35:11 UTC
Update Date2019-11-12 17:21:59 UTC
HMDB IDHMDB0129380
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid
Description2-{[(2h-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2h-1,3-benzodioxole-5-carboxylic acid. It is generated by Glycine N-acyltransferase (Q6IB77) enzyme via a glycination-of-aryl-acid reaction. This glycination-of-aryl-acid occurs in humans.
Structure
Data?1563875508
Synonyms
ValueSource
2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetateGenerator
Chemical FormulaC10H9NO5
Average Molecular Weight223.184
Monoisotopic Molecular Weight223.048072394
IUPAC Name2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid
Traditional Name{[2H-1,3-benzodioxol-5-yl(hydroxy)methylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CN=C(O)C1=CC2=C(OCO2)C=C1
InChI Identifier
InChI=1S/C10H9NO5/c12-9(13)4-11-10(14)6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H,11,14)(H,12,13)
InChI KeyFWHKWFNOFSQUIU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl 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-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Benzodioxole
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Acetal
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

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
logP0.27ALOGPS
logP0.85ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.04ChemAxon
pKa (Strongest Basic)1.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area88.35 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.41 m³·mol⁻¹ChemAxon
Polarizability21.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0umi-6092000000-5180ef282c1e7435881cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6t-2910000000-a2f7e28aa17b0ec76937Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2290000000-1dd9c55b5d8978340126Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05dj-6930000000-ccea4705447e5dd2285dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9800000000-4898438f19dcb27a6fe9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0290000000-49e40af4ab4a8d4c3e66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0890000000-c1c4486790cd96fd06c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dj-9400000000-60acb2e3b4dbf59a3913Spectrum
Biological Properties
Cellular LocationsNot Available
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
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1742100
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2331949
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. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.