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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-02 20:48:31 UTC
Update Date2022-03-07 03:18:03 UTC
HMDB IDHMDB0094787
Secondary Accession Numbers
  • HMDB94787
Metabolite Identification
Common Name2,4-octadienoylglycine
Description2,4-Octadienoylglycine is classified as a member of the 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. 2,4-Octadienoylglycine is considered to be practically insoluble (in water) and acidic.
Structure
Data?1563871227
Synonyms
ValueSource
2-[(1-Hydroxyocta-2,4-dien-1-ylidene)amino]acetateGenerator, HMDB
Chemical FormulaC10H15NO3
Average Molecular Weight197.234
Monoisotopic Molecular Weight197.105193347
IUPAC Name2-[(1-hydroxyocta-2,4-dien-1-ylidene)amino]acetic acid
Traditional Name[(1-hydroxyocta-2,4-dien-1-ylidene)amino]acetic acid
CAS Registry NumberNot Available
SMILES
CCCC=CC=CC(O)=NCC(O)=O
InChI Identifier
InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h4-7H,2-3,8H2,1H3,(H,11,12)(H,13,14)
InChI KeyFAVDPDFBBBQJQW-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
logP2.01ALOGPS
logP1.85ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4ChemAxon
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity55.81 m³·mol⁻¹ChemAxon
Polarizability21.68 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]+150.48731661259
DarkChem[M-H]-146.29731661259
DeepCCS[M+H]+141.20330932474
DeepCCS[M-H]-137.37430932474
DeepCCS[M-2H]-174.61530932474
DeepCCS[M+Na]+150.24930932474
AllCCS[M+H]+146.532859911
AllCCS[M+H-H2O]+142.832859911
AllCCS[M+NH4]+150.032859911
AllCCS[M+Na]+151.032859911
AllCCS[M-H]-146.832859911
AllCCS[M+Na-2H]-148.032859911
AllCCS[M+HCOO]-149.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-octadienoylglycineCCCC=CC=CC(O)=NCC(O)=O3005.5Standard polar33892256
2,4-octadienoylglycineCCCC=CC=CC(O)=NCC(O)=O1730.2Standard non polar33892256
2,4-octadienoylglycineCCCC=CC=CC(O)=NCC(O)=O1805.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-octadienoylglycine,1TMS,isomer #1CCCC=CC=CC(=NCC(=O)O)O[Si](C)(C)C1935.2Semi standard non polar33892256
2,4-octadienoylglycine,1TMS,isomer #2CCCC=CC=CC(O)=NCC(=O)O[Si](C)(C)C1888.0Semi standard non polar33892256
2,4-octadienoylglycine,2TMS,isomer #1CCCC=CC=CC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1912.3Semi standard non polar33892256
2,4-octadienoylglycine,1TBDMS,isomer #1CCCC=CC=CC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C2187.3Semi standard non polar33892256
2,4-octadienoylglycine,1TBDMS,isomer #2CCCC=CC=CC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C2123.1Semi standard non polar33892256
2,4-octadienoylglycine,2TBDMS,isomer #1CCCC=CC=CC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2329.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-octadienoylglycine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00bc-9500000000-a238b81b0949ddec4fac2017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-octadienoylglycine GC-MS (2 TMS) - 70eV, Positivesplash10-00fr-9242000000-47c5a1c4533e14a277102017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-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 - 2,4-octadienoylglycine 10V, Negative-QTOFsplash10-0002-0900000000-7087d7ba19bb333c3b912017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-octadienoylglycine 20V, Negative-QTOFsplash10-006t-6900000000-38178a5a4c5aca2b12672017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-octadienoylglycine 40V, Negative-QTOFsplash10-00dm-9100000000-a47e21386ebf3c224b002017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-octadienoylglycine 10V, Positive-QTOFsplash10-00dj-9600000000-e3f4674d8d3625b623a02017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-octadienoylglycine 20V, Positive-QTOFsplash10-00fr-9100000000-eca5a7fc40e07c26777f2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-octadienoylglycine 40V, Positive-QTOFsplash10-0adi-9000000000-5a06d201935ebf9b66842017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-octadienoylglycine 10V, Negative-QTOFsplash10-00di-9300000000-f660dc9dfb2803b1b76e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-octadienoylglycine 20V, Negative-QTOFsplash10-00di-9000000000-cb0b9270eb93bdcb31582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-octadienoylglycine 40V, Negative-QTOFsplash10-0ab9-9000000000-2083278b8e0472903e462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-octadienoylglycine 10V, Positive-QTOFsplash10-0002-9700000000-b1acdfee825a34c281d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-octadienoylglycine 20V, Positive-QTOFsplash10-0a6r-9100000000-22708cce5810ac97dc772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-octadienoylglycine 40V, Positive-QTOFsplash10-014l-9000000000-bb6342c37e12ea3baead2021-09-22Wishart 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 Compound129822189
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