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Showing Compound (3S)-3,6-Diaminohexanoate (FDB028778)

Record Information
Version1.0
Creation date2011-09-21 01:44:50 UTC
Update date2015-07-21 06:59:32 UTC
Primary IDFDB028778
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3S)-3,6-Diaminohexanoate
Description(3S)-3,6-Diaminohexanoate, also known as L-beta-lysine, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom (3S)-3,6-Diaminohexanoate exists in all living organisms, ranging from bacteria to humans (3S)-3,6-Diaminohexanoate 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 (3S)-3,6-diaminohexanoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3S)-3,6-Diaminohexanoate.
CAS Number4299-56-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
L-beta-LysineChEBI
L-b-LysineGenerator
L-Β-lysineGenerator
(3S)-3,6-Diaminohexanoic acidGenerator
3,6-diamino-HexanoateHMDB
3,6-diamino-Hexanoic acidHMDB
3,6-DiaminohexanoateHMDB
3,6-Diaminohexanoic acidHMDB
beta-LysineHMDB
beta-Lysine, (S)-isomerMeSH, HMDB
beta-Lysine, (R)-isomerMeSH, HMDB
(3S)-3,6-DiaminohexanoateChEBI
Beta-lysinehmdb
L-beta-lysinehmdb
L-β-lysineGenerator
Predicted Properties
PropertyValueSource
Water Solubility99.3 g/LALOGPS
logP-3.6ALOGPS
logP-3.7ChemAxon
logS-0.17ALOGPS
pKa (Strongest Acidic)4.25ChemAxon
pKa (Strongest Basic)10.71ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.83 m³·mol⁻¹ChemAxon
Polarizability15.92 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14N2O2
IUPAC name(3S)-3,6-diaminohexanoic acid
InChI IdentifierInChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
InChI KeyQKEWQOJCHPFEAF-YFKPBYRVSA-N
Isomeric SMILESNCCC[C@H](N)CC(O)=O
Average Molecular Weight146.1876
Monoisotopic Molecular Weight146.105527702
Classification
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(3S)-3,6-Diaminohexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0019-9000000000-c2fa569eebb47272eac2Spectrum
Predicted GC-MS(3S)-3,6-Diaminohexanoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-9300000000-91919efaa4ef296a7f91Spectrum
Predicted GC-MS(3S)-3,6-Diaminohexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01u1-0900000000-31a9427608c2c6cf8b042017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03l9-9800000000-d4feb79f2b543205da992017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06rx-9100000000-1158f9496e25542a58722017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-1f6f09131fc1c91f40932017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ufs-1900000000-78587fc95e1f63ca29c22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053u-9200000000-54c2d56a2e87e0c4136e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-bf252d7082ff28c20a002021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-956c016091d949aac7572021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-32e93f858956979e9b602021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-5900000000-d9f2e0d99f1cd7df0f8e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0089-9400000000-b3d11116f87261e17fbd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-edacf9231875232c41b42021-09-22View Spectrum
NMRNot Available
ChemSpider ID388530
ChEMBL IDNot Available
KEGG Compound IDC01142
Pubchem Compound ID439417
Pubchem Substance IDNot Available
ChEBI ID15613
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12114
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDKBE
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
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