Record Information
Version1.0
Creation date2011-09-21 00:34:14 UTC
Update date2015-07-21 06:57:50 UTC
Primary IDFDB023755
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOphthalmic acid
DescriptionOphthalmic acid, also known as ophthalmate, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Ophthalmic 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 ophthalmic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Ophthalmic acid.
CAS Number495-27-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility3.62 g/LALOGPS
logP-3.1ALOGPS
logP-4.4ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)2.04ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area158.82 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity65.91 m³·mol⁻¹ChemAxon
Polarizability28.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H19N3O6
IUPAC name(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]propyl]carbamoyl}butanoic acid
InChI IdentifierInChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
InChI KeyJCMUOFQHZLPHQP-BQBZGAKWSA-N
Isomeric SMILESCC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Average Molecular Weight289.2851
Monoisotopic Molecular Weight289.127385355
Classification
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Gamma-glutamyl alpha peptide
  • Glutamine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Fatty acyl
  • Fatty acid
  • N-acyl-amine
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Amine
  • Organic oxide
  • Primary aliphatic amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • 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-MSOphthalmic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f6x-6940000000-c070255ba387c0b1a284Spectrum
Predicted GC-MSOphthalmic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fdo-9833300000-569e69ee51aa92552655Spectrum
Predicted GC-MSOphthalmic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSOphthalmic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-7b0dbea0ec0c172b05112021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-802d0c17dd27c95f03a62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-22412de84627f5ca2d082021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-08fr-6960000000-b76928ba46c809f098c92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-0468bbd04144ed6f180a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0900-7890000000-a0d62a69fd25f6cbe5fc2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-9000000000-e865ae128a2f157fe92f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-da8a2c8512cb7619998b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-6e1ae7c797d2334acad12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9210000000-7c2f3c9ba05eb73ac1b92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-5c182d29a63b9615d35a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0006-1093000000-fe774d19d126f3e2ea632021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-5978000000-a535356ee08254afcd732021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0006-0093000000-26a38884a73212fe414c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-08fr-9856000000-2008c9457e5ed822973e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-9000000000-50540a27395e10bb4ced2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-9001000000-0809564d0c26440ffc592021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0bt9-9850000000-7ee7cde874756fcfd7e32021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0159-9600000000-32c8f5ed5c6d7b2228512021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-1390000000-7f7a404147eb5f5250e12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054o-8950000000-59ab34e928ba88fbebf22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-bc601e4f42c6ce7608952017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0190000000-eb18c847f5b8737749942017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05g0-3790000000-15bb41c0361a262858232017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fv-9400000000-c6fbf4203e4cd64934392017-09-01View Spectrum
NMRNot Available
ChemSpider ID5381695
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7018721
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB05765
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 IDOphthalmic acid
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