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Showing Compound L-Homoarginine (FDB001490)

Record Information
Version1.0
Creation date2010-04-08 22:04:59 UTC
Update date2019-11-26 02:56:31 UTC
Primary IDFDB001490
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-Homoarginine
DescriptionL-Homoarginine 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). L-Homoarginine is a very strong basic compound (based on its pKa). L-Homoarginine has been detected, but not quantified in, grass pea and milk (cow). This could make L-homoarginine a potential biomarker for the consumption of these foods.
CAS Number156-86-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Homo-l-argininebiospider
Homoargininebiospider
HRGbiospider
L-Lysine, N(sup 6)-(aminoiminomethyl)-biospider
L-Lysine, N6-(aminoiminomethyl)-biospider
L-Lysine, N6-(aminoiminomethyl)- (9CI)biospider
L-N(6)-AmidinolysineChEBI
L-N(sup 6)-Amidinolysinebiospider
Lysine, N(sup 6)-amidino-, L-biospider
N6-(Aminoiminomethyl)-L-lysinebiospider
N6-amidino-L-Lysinebiospider
N6-amidino-Lysinebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.58 g/LALOGPS
logP-3.7ALOGPS
logP-2.7ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)2.49ChemAxon
pKa (Strongest Basic)12.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area125.22 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58.52 m³·mol⁻¹ChemAxon
Polarizability20.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H16N4O2
IUPAC name2-amino-6-carbamimidamidohexanoic acid
InChI IdentifierInChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)
InChI KeyQUOGESRFPZDMMT-UHFFFAOYSA-N
Isomeric SMILESNC(CCCCN=C(N)N)C(O)=O
Average Molecular Weight188.2275
Monoisotopic Molecular Weight188.127325776
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 acid
  • Fatty acyl
  • Guanidine
  • Amino acid
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point213-215 oC
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
SpectraNot Available
ChemSpider ID8732
ChEMBL IDCHEMBL589752
KEGG Compound IDC01924
Pubchem Compound ID9085
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB03974
HMDB IDHMDB00670
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00001364
HET IDHRG
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.