Back to Compounds

Showing Compound D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose (FDB018062)

Record Information
Version1.0
Creation date2010-04-08 22:13:29 UTC
Update date2019-11-26 03:15:38 UTC
Primary IDFDB018062
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-1-[(3-Carboxypropyl)amino]-1-deoxyfructose
DescriptionD-1-[(3-Carboxypropyl)amino]-1-deoxyfructose belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose has been detected, but not quantified in, fruits. This could make D-1-[(3-carboxypropyl)amino]-1-deoxyfructose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose.
CAS Number10003-63-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility93.8 g/LALOGPS
logP-2.4ALOGPS
logP-4.9ChemAxon
logS-0.45ALOGPS
pKa (Strongest Acidic)3.68ChemAxon
pKa (Strongest Basic)8.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.48 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity58.33 m³·mol⁻¹ChemAxon
Polarizability26.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H19NO7
IUPAC name4-({[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acid
InChI IdentifierInChI=1S/C10H19NO7/c12-4-6-8(15)9(16)10(17,18-6)5-11-3-1-2-7(13)14/h6,8-9,11-12,15-17H,1-5H2,(H,13,14)/t6-,8-,9+,10-/m1/s1
InChI KeyHUEOABWGBTXQNF-SFKDOBOXSA-N
Isomeric SMILESOC[C@H]1O[C@](O)(CNCCCC(O)=O)[C@@H](O)[C@@H]1O
Average Molecular Weight265.2604
Monoisotopic Molecular Weight265.116151967
Classification
Description Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGamma amino acids and derivatives
Alternative Parents
Substituents
  • Gamma amino acid or derivatives
  • C-glycosyl compound
  • Glycosyl compound
  • Pentose monosaccharide
  • Amino fatty acid
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Monosaccharide
  • Fatty acid
  • Fatty acyl
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Amino acid
  • Secondary amine
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Amine
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSD-1-[(3-Carboxypropyl)amino]-1-deoxyfructose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kmu-9330000000-cd344512bf87c2ed6fcaSpectrum
Predicted GC-MSD-1-[(3-Carboxypropyl)amino]-1-deoxyfructose, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-2911323000-61b30ccf3376a766d27aSpectrum
Predicted GC-MSD-1-[(3-Carboxypropyl)amino]-1-deoxyfructose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-4390000000-4c98a65970f35b76191f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014s-9360000000-b14951b0ecb502161f002016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9100000000-d2ce48c6e0992a5e65a22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3490000000-f41f0e5b77d9cf66083c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w2a-5690000000-ebb9cb92acd85a32c99e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-bff88a89e718639d167c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0290000000-9c1d36ee8e4cfe84e51f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0nmj-2980000000-457c90bba7faef822a652021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pi3-9750000000-0dcf2dc991bb4f900fc22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0090000000-9713be39b0cce410ce7f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00l2-9770000000-fdb3769bde641a7cb2f92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ukc-9700000000-f6fd4eff0df95838830a2021-09-24View Spectrum
NMRNot Available
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 IDHMDB38663
CRC / DFC (Dictionary of Food Compounds) IDLFG07-I:LFG08-J
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
Processing...
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