Showing metabocard for Cinnamoylglycine (BMDB0011621)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:21:50 UTC
Update Date2020-04-22 15:45:38 UTC
BMDB IDBMDB0011621
Secondary Accession Numbers
  • BMDB11621
Metabolite Identification
Common NameCinnamoylglycine
DescriptionCinnamoylglycine 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. Based on a literature review a significant number of articles have been published on Cinnamoylglycine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(1-oxo-3-Phenyl-2-propenyl)-glycineChEBI
N-CinnamylglycineChEBI
N-(1-oxo-3-Phenyl-2-propen-1-yl)-glycineHMDB
N-Cinnamoyl-glycineHMDB
N-CinnamoylglycineHMDB
CinnamoylglycineMeSH
Chemical FormulaC11H11NO3
Average Molecular Weight205.2099
Monoisotopic Molecular Weight205.073893223
IUPAC Name2-[(2E)-3-phenylprop-2-enamido]acetic acid
Traditional Name[(2E)-3-phenylprop-2-enamido]acetic acid
CAS Registry Number16534-24-0
SMILES
OC(=O)CNC(=O)\C=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+
InChI KeyYAADMLWHGMUGQL-VOTSOKGWSA-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
  • Cinnamic acid amide
  • Cinnamic acid or derivatives
  • Styrene
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.42ALOGPS
logP1.03ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.9ChemAxon
pKa (Strongest Basic)-0.71ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.86 m³·mol⁻¹ChemAxon
Polarizability21.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-001i-1910000000-7b0490fa51a377269e9dView in MoNA
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-0f89-2910000000-16c2b17bb853369ad245View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-001i-1910000000-7b0490fa51a377269e9dView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0f89-2910000000-16c2b17bb853369ad245View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2900000000-2a02e57572e92e42f09bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0089-9720000000-16dc0e03c0e019315f45View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-03di-0900000000-9d2464a406e5dd831998View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-03di-0900000000-5279a0674a2cf7a0cae3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-03di-0900000000-02398618d42e8fcb08b0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0900000000-5406a752964d808bc261View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0900000000-6dd52db5d562fa3bf1d0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0900000000-e6e6c83e592b714e4e33View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0900000000-ad00be066d9fa571526aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-052b-9680000000-5c522e402b24b9a95d49View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-052b-9780000000-085070e5f5be5445ca47View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0w29-1920000000-aaea2b41d7eb51e12715View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0udi-4900000000-60a27ed96b70d796d8ccView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0900000000-64951a0d5fe4498693f2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0il0-1900000000-1dab32dc7e5a173d57eeView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9200000000-86fa47a6317f07190d89View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-37e671e90343bf321c66View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0udi-1900000000-693e3661882f7c68795dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0fbc-9000000000-49f940bc8e977d1340ccView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0ufr-9300000000-e43c6766895cc1a9e89aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9800000000-9cd1c962edde3e7df085View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4970000000-d8ec4cda1b0df3564ea4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a7i-9700000000-d9761862670d5f40657dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi0-9500000000-b566a112d1ac6cf8c790View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0390000000-f5226ad4335bb382cd9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-6970000000-4573208136664eb993fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kmi-9300000000-a18fe23acd114627f210View in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011621
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028325
KNApSAcK IDNot Available
Chemspider ID618829
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound709625
PDB IDNot Available
ChEBI ID68616
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available