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Showing metabocard for Malonylglycine (HMDB0240730)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2020-11-01 18:42:11 UTC
Update Date2020-11-09 23:31:31 UTC
HMDB IDHMDB0240730
Secondary Accession NumbersNone
Metabolite Identification
Common NameMalonylglycine
Descriptionmalonylglycine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H10N2O6
Average Molecular Weight218.165
Monoisotopic Molecular Weight218.05388605
IUPAC Name2-{2-[(carboxymethyl)carbamoyl]acetamido}acetic acid
Traditional Name[2-(carboxymethylcarbamoyl)acetamido]acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CNC(=O)CC(=O)NCC(O)=O
InChI Identifier
InChI=1S/C7H10N2O6/c10-4(8-2-6(12)13)1-5(11)9-3-7(14)15/h1-3H2,(H,8,10)(H,9,11)(H,12,13)(H,14,15)
InChI KeyUIDDUAFEZLMYMF-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not Available
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
logP-1.4ALOGPS
logP-2.5ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.01ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.8 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.59 m³·mol⁻¹ChemAxon
Polarizability18.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Not Available
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
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 ID19588858
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15909779
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available