Showing metabocard for N-(Cyclohex-1-en-1-ylcarbonyl)glycine (BMDB0063713)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-02-10 19:47:22 UTC
Update Date2020-03-13 17:47:11 UTC
BMDB IDBMDB0063713
Secondary Accession Numbers
  • BMDB63713
Metabolite Identification
Common NameN-(Cyclohex-1-en-1-ylcarbonyl)glycine
Description3,4,5,6-Tetrahydrohippuric 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. 3,4,5,6-Tetrahydrohippuric acid is a moderately basic compound (based on its pKa). An N-acylglycine in which the acyl group is specifed as cyclohex-1-en-1-ylcarbonyl.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,4,5,6-TetrahydrohippateGenerator
3,4,5,6-Tetrahydrohippic acidGenerator
Chemical FormulaC9H13NO3
Average Molecular Weight183.2044
Monoisotopic Molecular Weight183.089543287
IUPAC Name2-[(cyclohex-1-en-1-yl)formamido]acetic acid
Traditional Name(cyclohex-1-en-1-ylformamido)acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CNC(=O)C1=CCCCC1
InChI Identifier
InChI=1S/C9H13NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,10,13)(H,11,12)
InChI KeyOSUSJBWSQBKORT-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
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot 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
logP0.5ALOGPS
logP0.64ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)-0.32ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.53 m³·mol⁻¹ChemAxon
Polarizability18.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Abnormal (male calves/vaccination biomarker)		 details
HMDB IDHMDB0061679
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 Compound149048
PDB IDNot Available
ChEBI ID71172
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available