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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-02 20:48:55 UTC
Update Date2022-03-07 03:18:03 UTC
HMDB IDHMDB0094796
Secondary Accession Numbers
  • HMDB94796
Metabolite Identification
Common Name4,6-octadienoylglycine
Description2-[(1-hydroxyocta-4,6-dien-1-ylidene)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-[(1-hydroxyocta-4,6-dien-1-ylidene)amino]acetic acid is a moderately basic compound (based on its pKa).
Structure
Data?1563871228
Synonyms
ValueSource
2-[(1-Hydroxyocta-4,6-dien-1-ylidene)amino]acetateGenerator
Chemical FormulaC10H15NO3
Average Molecular Weight197.234
Monoisotopic Molecular Weight197.105193347
IUPAC Name2-[(1-hydroxyocta-4,6-dien-1-ylidene)amino]acetic acid
Traditional Name[(1-hydroxyocta-4,6-dien-1-ylidene)amino]acetic acid
CAS Registry NumberNot Available
SMILES
CC=CC=CCCC(O)=NCC(O)=O
InChI Identifier
InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-5H,6-8H2,1H3,(H,11,12)(H,13,14)
InChI KeyNOTFIHLGJHLYFC-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
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.84ALOGPS
logP1.6ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)2.07ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity55.83 m³·mol⁻¹ChemAxon
Polarizability21.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.12431661259
DarkChem[M-H]-146.74431661259
DeepCCS[M+H]+140.45130932474
DeepCCS[M-H]-136.62330932474
DeepCCS[M-2H]-174.01130932474
DeepCCS[M+Na]+149.58330932474
AllCCS[M+H]+146.332859911
AllCCS[M+H-H2O]+142.632859911
AllCCS[M+NH4]+149.832859911
AllCCS[M+Na]+150.832859911
AllCCS[M-H]-146.332859911
AllCCS[M+Na-2H]-147.532859911
AllCCS[M+HCOO]-148.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,6-octadienoylglycineCC=CC=CCCC(O)=NCC(O)=O3047.6Standard polar33892256
4,6-octadienoylglycineCC=CC=CCCC(O)=NCC(O)=O1706.7Standard non polar33892256
4,6-octadienoylglycineCC=CC=CCCC(O)=NCC(O)=O1781.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4,6-octadienoylglycine,1TMS,isomer #1CC=CC=CCCC(=NCC(=O)O)O[Si](C)(C)C1944.7Semi standard non polar33892256
4,6-octadienoylglycine,1TMS,isomer #2CC=CC=CCCC(O)=NCC(=O)O[Si](C)(C)C1875.6Semi standard non polar33892256
4,6-octadienoylglycine,2TMS,isomer #1CC=CC=CCCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1971.5Semi standard non polar33892256
4,6-octadienoylglycine,1TBDMS,isomer #1CC=CC=CCCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C2173.6Semi standard non polar33892256
4,6-octadienoylglycine,1TBDMS,isomer #2CC=CC=CCCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C2101.2Semi standard non polar33892256
4,6-octadienoylglycine,2TBDMS,isomer #1CC=CC=CCCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2367.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-octadienoylglycine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dm-9500000000-1048c3f4c693dcdc494d2017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-octadienoylglycine GC-MS (2 TMS) - 70eV, Positivesplash10-00vi-9131000000-a4a150aa8f18ad2124a02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-octadienoylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-octadienoylglycine 10V, Negative-QTOFsplash10-0002-0900000000-3565763169084779648c2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-octadienoylglycine 20V, Negative-QTOFsplash10-00dj-3900000000-f85fdc7b7e559b95f5b52017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-octadienoylglycine 40V, Negative-QTOFsplash10-00dl-9100000000-eb863dd9b71dd7fe19872017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-octadienoylglycine 10V, Positive-QTOFsplash10-00dj-9600000000-a860eda452e6feab3cad2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-octadienoylglycine 20V, Positive-QTOFsplash10-00fr-9100000000-11ec9ebb136c3efc95112017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-octadienoylglycine 40V, Positive-QTOFsplash10-0adi-9000000000-9d9eb8b3559f840811a12017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-octadienoylglycine 10V, Negative-QTOFsplash10-00di-9300000000-f660dc9dfb2803b1b76e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-octadienoylglycine 20V, Negative-QTOFsplash10-00di-9100000000-b493a8f65afa6e5684c92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-octadienoylglycine 40V, Negative-QTOFsplash10-05fr-9000000000-c17b0549ab804db3ea6a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-octadienoylglycine 10V, Positive-QTOFsplash10-0002-9600000000-36e53b4c039238eb062d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-octadienoylglycine 20V, Positive-QTOFsplash10-067m-9000000000-c7f7badd352b2818baf52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-octadienoylglycine 40V, Positive-QTOFsplash10-014i-9000000000-b17868dc27ef727e49242021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (24-38years old)Not Specified
Normal
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available