Record Information
Version1.0
Creation date2015-05-07 20:52:34 UTC
Update date2019-11-26 03:22:05 UTC
Primary IDFDB031047
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN5-formyl-N5-hydroxy-L-ornithine
DescriptionN5-formyl-n5-hydroxy-l-ornithine is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. N5-formyl-n5-hydroxy-l-ornithine is soluble (in water) and a moderately acidic compound (based on its pKa). N5-formyl-n5-hydroxy-l-ornithine can be found in a number of food items such as chinese chives, european chestnut, okra, and mung bean, which makes n5-formyl-n5-hydroxy-l-ornithine a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility21 g/LALOGPS
logP-2.8ALOGPS
logP-3.7ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)2.05ChemAxon
pKa (Strongest Basic)9.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.86 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.93 m³·mol⁻¹ChemAxon
Polarizability16.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12N2O4
IUPAC name(2S)-2-amino-5-(N-hydroxyformamido)pentanoic acid
InChI IdentifierInChI=1S/C6H12N2O4/c7-5(6(10)11)2-1-3-8(12)4-9/h4-5,12H,1-3,7H2,(H,10,11)/t5-/m0/s1
InChI KeyKORLZEIJSHHTDW-YFKPBYRVSA-N
Isomeric SMILES[H][C@](N)(CCCN(O)C=O)C(O)=O
Average Molecular Weight176.1705
Monoisotopic Molecular Weight176.079706882
Classification
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Fatty acid
  • Hydroxamic acid
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Amine
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f7k-0900000000-1c0d0251fdf8597870162019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fl0-4900000000-257929cbb8700f77786b2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-8900000000-b4c6903727c6f41b9a1b2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-d0f9913b0ab69604474c2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056v-3900000000-9db95eb38d4605890bd02019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fi3-7900000000-5b843440fd307b748a972019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-6900000000-b106e737309cd504812f2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9500000000-a2303b720552472396862021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-7f4086a0504a7d9b9e9c2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-4f71b21f5aec2eb5e39d2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9300000000-0fb071797918acd478692021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-83d1a9c0d5907e98a1282021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference