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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-16 06:40:56 UTC
Update Date2019-11-12 17:21:43 UTC
HMDB IDHMDB0128737
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-{[hydroxy(7-hydroxy-6-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]amino}acetic acid
Description2-{[hydroxy(7-hydroxy-6-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]amino}acetic acid 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. 2-{[hydroxy(7-hydroxy-6-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]amino}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-{amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 7-hydroxy-6-methoxy-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?1563875425
Synonyms
ValueSource
2-{[hydroxy(7-hydroxy-6-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]amino}acetateGenerator
Chemical FormulaC11H11NO7
Average Molecular Weight269.209
Monoisotopic Molecular Weight269.053551698
IUPAC Name2-{[hydroxy(7-hydroxy-6-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]amino}acetic acid
Traditional Name{[hydroxy(7-hydroxy-6-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
COC1=C(O)C2=C(OCO2)C=C1C(O)=NCC(O)=O
InChI Identifier
InChI=1S/C11H11NO7/c1-17-9-5(11(16)12-3-7(13)14)2-6-10(8(9)15)19-4-18-6/h2,15H,3-4H2,1H3,(H,12,16)(H,13,14)
InChI KeyITAQZWVIKIOSON-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
  • Anisole
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Acetal
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Oxacycle
  • Carbonyl group
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen 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
logP0.43ALOGPS
logP0.51ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.8ChemAxon
pKa (Strongest Basic)0.47ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.81 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.85 m³·mol⁻¹ChemAxon
Polarizability24.77 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 (3 TMS) - 70eV, Positivesplash10-00di-8005900000-f7ca827bade8f86e3b65Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6y-2890000000-6e9f59eae2cc43eae0afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2090000000-c7eb604ac8aaab0ae476Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-8690000000-0dff91d9dcdd75f8388fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06fr-9700000000-ea3be632d453a8710796Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-89a0e907faf06faacdb9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-1390000000-6a0ff3c007d3f5f3b485Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-8900000000-17cae4deb113a63f0957Spectrum
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131835036
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.