Record Information
Version1.0
Creation date2010-04-08 22:09:14 UTC
Update date2017-03-11 22:53:20 UTC
Primary IDFDB010644
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-2-Amino-6-oxohexanoic acid
DescriptionFound in collagen, elastin and heart muscle
CAS Number1962-83-0
Structure
Thumb
Synonyms
SynonymSource
2-Amino-5-formylvaleric acidChEBI
2-Aminoadipate 6-semialdehydeChEBI
6-OxonorleucineChEBI
alpha-Aminoadipic acid delta-semialdehydeChEBI
alpha-Aminoadipic delta-semialdehydeChEBI
HCO-[CH2]3-CH(NH2)-COOHChEBI
2-Amino-5-formylvalerateGenerator
2-Aminoadipic acid 6-semialdehydeGenerator
a-Aminoadipate delta-semialdehydeGenerator
a-Aminoadipic acid delta-semialdehydeGenerator
alpha-Aminoadipate delta-semialdehydeGenerator
Α-aminoadipate δ-semialdehydeGenerator
Α-aminoadipic acid δ-semialdehydeGenerator
a-Aminoadipic delta-semialdehydeGenerator
Α-aminoadipic δ-semialdehydeGenerator
a-Aminoadipate δ-semialdehydeHMDB
a-Aminoadipic acid δ-semialdehydeHMDB
a-Aminoadipic δ-semialdehydeHMDB
(2S)-2-Amino-6-oxohexanoateHMDB
(2S)-2-Amino-6-oxohexanoic acidHMDB
2-Amino-hexanedioateHMDB
2-Amino-hexanedioic acidHMDB
2-Amino-hexanedioic acid semialdhydeHMDB
2-Aminoadipate semialdehydeHMDB
2-Aminoadipate-6-semialdehydeHMDB
5-Formyl-norvalineHMDB
6-oxo-L-NorleucineHMDB
6-oxo-NorleucineHMDB
alpha-Aminoadipic semialdehydeHMDB
L-2-Aminoadipate 6-semialdehydeHMDB
L-6-OxonorleucineHMDB
L-AllysineHMDB
2-Aminoadipic semialdehydeHMDB
alpha-AASAHMDB
alpha-Aminoadipate semialdehydeHMDB
2-Amino-6-oxohexanoic acid; L-formdb_source
Predicted Properties
PropertyValueSource
Water Solubility49.4 g/LALOGPS
logP-2.2ALOGPS
logP-2.9ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)2.25ChemAxon
pKa (Strongest Basic)9.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity34.96 m³·mol⁻¹ChemAxon
Polarizability14.59 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H11NO3
IUPAC name2-amino-6-oxohexanoic acid
InChI IdentifierInChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)
InChI KeyGFXYTQPNNXGICT-UHFFFAOYSA-N
Isomeric SMILESNC(CCCC=O)C(O)=O
Average Molecular Weight145.1564
Monoisotopic Molecular Weight145.073893223
Classification
Description belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Fatty acid
  • Alpha-hydrogen aldehyde
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Aldehyde
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 49.65%; H 7.64%; N 9.65%; O 33.07%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D -5.1 (c, 3 in H2O) (ca. 90% pure)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9100000000-e7c5c166681ba0316b25View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-8910000000-8fb215d3dd09e5553352View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufs-2900000000-cc3c3ade4cefc6b57880View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-9700000000-1f5f0f3378ed80283ec8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9000000000-dd87ab890dceec9e01cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-5623b839bf292d641b92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-4900000000-7473bdea5b2f626515f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-12c42805d877e4f712b6View in MoNA
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) IDFKS59-C:FKS48-Y
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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
FoodReference
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