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(3S,5S)-3,5-Diaminohexanoate (FDB028779)

Record Information
Version1.0
Creation date2011-09-21 01:44:51 UTC
Update date2015-07-21 06:59:32 UTC
Primary IDFDB028779
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3S,5S)-3,5-Diaminohexanoate
Description3,5-diaminohexanoic acid,which requires a cobamide coenzyme for formation , is readily fermented to volatile acids by extracts of Clostridium SB4. (3S,5S)-3,5-Diaminohexanoate is involved in the lysine degradation pathway. (3S,5S)-3,5-Diaminohexanoate is produced from (3S)-3,6-Diaminohexanoate through the action of beta-lysine 5,6-aminomutase [EC:5.4.3.3]. (3S,5S)-3,5-Diaminohexanoate is then converted into(S)-5-Amino-3-oxohexanoic acid. [HMDB]
CAS Number17027-83-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility126 g/LALOGPS
logP-3.5ALOGPS
logP-3.5ChemAxon
logS-0.06ALOGPS
pKa (Strongest Acidic)4.25ChemAxon
pKa (Strongest Basic)10.75ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.61 m³·mol⁻¹ChemAxon
Polarizability15.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14N2O2
IUPAC name(3S,5S)-3,5-diaminohexanoic acid
InChI IdentifierInChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1
InChI KeyNGDLSXMSQYUVSJ-WHFBIAKZSA-N
Isomeric SMILESC[C@H](N)C[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,5S)-3,5-Diaminohexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000l-9000000000-fe616d85bb79ec3ff09cSpectrum
Predicted GC-MS(3S,5S)-3,5-Diaminohexanoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9500000000-37d2c2ce4f47617362ddSpectrum
Predicted GC-MS(3S,5S)-3,5-Diaminohexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03gj-0900000000-1ac1f45f87957708533b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0239-8900000000-82cfe4ca274f38ceb15b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06si-9200000000-cb1115634f2f540cbdc52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-a0d8c37141bc7dc8c9352017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ufs-2900000000-ef10441acee32815ad0d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053u-9300000000-af983005a00ac2fc75ae2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-7900000000-93da6a650a515a8a47f52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-9400000000-66b0a498aeff05bec1422021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9000000000-4a46b2c4530c64cfddde2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-6d6ff3949d0dc471dc592021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-8900000000-4a00612c8074ae2c39d12021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-86e204bc007aae5926162021-09-25View Spectrum
NMRNot Available
ChemSpider ID388540
ChEMBL IDNot Available
KEGG Compound IDC01186
Pubchem Compound ID439430
Pubchem Substance IDNot Available
ChEBI ID15616
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12115
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
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