Survey with prize
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 08:44:33 UTC
Update Date2019-11-12 17:23:12 UTC
HMDB IDHMDB0134939
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-{[hydroxy(5-hydroxy-1H-indol-3-yl)methylidene]amino}acetic acid
Description2-{[hydroxy(5-hydroxy-1h-indol-3-yl)methylidene]amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-hydroxy-1h-indole-3-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?1563876294
Synonyms
ValueSource
2-{[hydroxy(5-hydroxy-1H-indol-3-yl)methylidene]amino}acetateGenerator
Chemical FormulaC11H10N2O4
Average Molecular Weight234.211
Monoisotopic Molecular Weight234.06405681
IUPAC Name2-{[hydroxy(5-hydroxy-1H-indol-3-yl)methylidene]amino}acetic acid
Traditional Name{[hydroxy(5-hydroxy-1H-indol-3-yl)methylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CN=C(O)C1=CNC2=C1C=C(O)C=C2
InChI Identifier
InChI=1S/C11H10N2O4/c14-6-1-2-9-7(3-6)8(4-12-9)11(17)13-5-10(15)16/h1-4,12,14H,5H2,(H,13,17)(H,15,16)
InChI KeyQHAVMYGKSRARTE-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
  • Hydroxyindole
  • Indole
  • Indole or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Substituted pyrrole
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • 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
logP0.91ALOGPS
logP1.14ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.67ChemAxon
pKa (Strongest Basic)1.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area105.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.71 m³·mol⁻¹ChemAxon
Polarizability22.86 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, Positivesplash10-002r-6219500000-88dccf528ca4ef4d6410Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-1920000000-c3239e2d446e2ba46ecaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2290000000-280efab664deecac5c1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01x9-5920000000-b46efc01e37a5079a4f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-3900000000-c9dd8b36648b1052b3ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0290000000-e8a1fea7564309ecb529Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0960000000-252cefdb755420a1ec9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-3900000000-fd5a3960ec9d5b6d1285Spectrum
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 Compound131838619
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.