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Showing Compound 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose (FDB013454)

Record Information
Version1.0
Creation date2010-04-08 22:10:43 UTC
Update date2019-11-26 03:08:26 UTC
Primary IDFDB013454
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose
Description1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose has been detected, but not quantified in, milk and milk products. This could make 1-[(5-amino-5-carboxypentyl)amino]-1-deoxyfructose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose.
CAS Number21291-40-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility53 g/LALOGPS
logP-2.9ALOGPS
logP-5.1ChemAxon
logS-0.76ALOGPS
pKa (Strongest Acidic)2.05ChemAxon
pKa (Strongest Basic)9.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area165.5 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity70.68 m³·mol⁻¹ChemAxon
Polarizability31.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H24N2O7
IUPAC name2-amino-6-({[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)hexanoic acid
InChI IdentifierInChI=1S/C12H24N2O7/c13-7(11(18)19)3-1-2-4-14-6-12(20)10(17)9(16)8(5-15)21-12/h7-10,14-17,20H,1-6,13H2,(H,18,19)
InChI KeyZAWLGBRDVQURAK-UHFFFAOYSA-N
Isomeric SMILESNC(CCCCNCC1(O)OC(CO)C(O)C1O)C(O)=O
Average Molecular Weight308.3282
Monoisotopic Molecular Weight308.158351132
Classification
Description Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentC-glycosyl compounds
Alternative Parents
Substituents
  • C-glycosyl compound
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Pentose monosaccharide
  • Medium-chain fatty acid
  • Amino fatty acid
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • Monosaccharide
  • Tetrahydrofuran
  • Amino acid or derivatives
  • Amino acid
  • Hemiacetal
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Organoheterocyclic compound
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Amine
  • Organic oxide
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Primary alcohol
  • Organonitrogen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052o-9330000000-0a3b774a2099aa1841b2Spectrum
Predicted GC-MS1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-3921357000-15c6c7c5a1db6a51e48eSpectrum
Predicted GC-MS1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0btc-1793000000-7d5e15faa2663e22b4462016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ea-4590000000-b16d04d9d276a05e3ff72016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e9-9700000000-7c1717d0cdc5f3d137462016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5449000000-5d96bc69a2ef7283d4e22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-4973000000-7fa6ef2bd5ebb8d2556f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-c189fd0a336d3d4ad8712016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0abc-0094000000-d77f3d23caad13a312c02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-2982000000-9c19ee079047920ca8522021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-5900000000-01fbe3f994d9a06dd7dd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0039000000-45b8040e84722234d7822021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1494000000-28cab6b1988ba64e481a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-9410000000-ecdb35da557e9f2d27482021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID123708
Pubchem Substance IDNot Available
ChEBI ID24109
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34879
CRC / DFC (Dictionary of Food Compounds) IDJCO52-P:JCO52-P
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
No data available in table
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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