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Showing Compound N-Feruloylaspartic acid (FDB020651)

Record Information
Version1.0
Creation date2010-04-08 22:15:10 UTC
Update date2019-11-26 03:19:15 UTC
Primary IDFDB020651
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Feruloylaspartic acid
DescriptionN-Feruloylaspartic acid, also known as N-feruloylaspartate, belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Feruloylaspartic acid has been detected, but not quantified in, root vegetables. This could make N-feruloylaspartic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Feruloylaspartic acid.
CAS Number135068-96-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP1.15ALOGPS
logP0.5ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.18ChemAxon
pKa (Strongest Basic)0.69ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.16 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity74.84 m³·mol⁻¹ChemAxon
Polarizability29.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H15NO7
IUPAC name2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid
InChI IdentifierInChI=1S/C14H15NO7/c1-22-11-6-8(2-4-10(11)16)3-5-12(17)15-9(14(20)21)7-13(18)19/h2-6,9,16H,7H2,1H3,(H,15,17)(H,18,19)(H,20,21)/b5-3+
InChI KeySLAOOTKASUKZIE-HWKANZROSA-N
Isomeric SMILESCOC1=CC(\C=C\C(=O)NC(CC(O)=O)C(O)=O)=CC=C1O
Average Molecular Weight309.2714
Monoisotopic Molecular Weight309.084851839
Classification
Description Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic 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 ParentAspartic acid and derivatives
Alternative Parents
Substituents
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Cinnamic acid amide
  • Cinnamic acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Methoxyphenol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Methoxybenzene
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Ether
  • Carboxylic acid
  • Organic oxide
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Feruloylaspartic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ox-4690000000-53fba204e06bdc6bd8f9Spectrum
Predicted GC-MSN-Feruloylaspartic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03mr-9030760000-79bf34eabfd63fa39413Spectrum
Predicted GC-MSN-Feruloylaspartic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSN-Feruloylaspartic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0392000000-1d9845ec9d1a635a34072017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00tr-9860000000-8bb746b3a9e471b3392a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-8900000000-c558f1cd28c87b8423f02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0196000000-e38fe20c8e2b71e020032017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dm-1591000000-09ce5eb3dfe472cd55172017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q3-7910000000-aa0b56a0cf3a88e146af2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0691000000-b4bb1039c847bae24ce12021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0920000000-39d38847a88835767dfd2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2920000000-31ed9fa49e9e013851a22021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0091000000-198e241b71d6968a67122021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-9860000000-6e4a2cd407f32f4b0e5a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001d-4930000000-c5cc9a97fb05c92a68a92021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24891364
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40830
CRC / DFC (Dictionary of Food Compounds) IDHJB19-Y:MWS89-Q
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference