Record Information
Version1.0
Creation date2011-09-21 00:25:50 UTC
Update date2015-07-21 06:57:34 UTC
Primary IDFDB023180
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Formyl-L-glutamic acid
DescriptionN-Formyl-L-glutamic acid, also known as N-formylglutamate, ion(2-) or N-formyl-L-glutamate, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Formyl-L-glutamic acid exists in all living organisms, ranging from bacteria to humans. N-Formyl-L-glutamic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-formyl-L-glutamic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Formyl-L-glutamic acid.
CAS Number1681-96-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility24.5 g/LALOGPS
logP-0.86ALOGPS
logP-1.2ChemAxon
logS-0.85ALOGPS
pKa (Strongest Acidic)3.3ChemAxon
pKa (Strongest Basic)-0.91ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.7 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.24 m³·mol⁻¹ChemAxon
Polarizability15.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H9NO5
IUPAC name(2S)-2-formamidopentanedioic acid
InChI IdentifierInChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
InChI KeyADZLWSMFHHHOBV-BYPYZUCNSA-N
Isomeric SMILESOC(=O)CC[C@H](NC=O)C(O)=O
Average Molecular Weight175.1394
Monoisotopic Molecular Weight175.048072403
Classification
Description Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamic acid and derivatives
Alternative Parents
Substituents
  • Glutamic acid or derivatives
  • N-acyl-l-alpha-amino acid
  • N-formyl-alpha-amino acid
  • N-formyl-alpha amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid
  • Organopnictogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Formyl-L-glutamic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-055f-9500000000-87e21ed84f3e07a0525eSpectrum
Predicted GC-MSN-Formyl-L-glutamic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-5090000000-9bdfed547fb095a666a7Spectrum
Predicted GC-MSN-Formyl-L-glutamic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-0900000000-56d7b5efa61129bb9f2a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-1900000000-f0cf3aae7ee3fc5cdc382017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9700000000-81fd656d12663befc16e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05fs-0900000000-e09e113f64d6b1d6f8382017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fba-1900000000-df4e50eec3cd34d33f162017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9300000000-0e7670e199ce4fc65a9a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-0900000000-6fe927d19787d8c026042021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f8i-5900000000-f41841dd571e9833fae32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0084-9000000000-97a1a533c93f062e05242021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-0900000000-db871cdf7055dba8e1992021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6x-6900000000-421ff60b4e2fe0df43f02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-5a41b69317afca4bfee92021-09-24View Spectrum
NMRNot Available
ChemSpider ID388496
ChEMBL IDNot Available
KEGG Compound IDC01045
Pubchem Compound ID439376
Pubchem Substance IDNot Available
ChEBI ID21711
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03470
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference