Record Information
Version1.0
Creation date2010-04-08 22:13:21 UTC
Update date2015-07-21 06:23:44 UTC
Primary IDFDB017866
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-(1-Deoxy-1-fructosyl)proline
DescriptionN-(1-Deoxy-1-fructosyl)proline belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-(1-Deoxy-1-fructosyl)proline.
CAS Number29118-61-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility656 g/LALOGPS
logP-2.1ALOGPS
logP-4.5ChemAxon
logS0.37ALOGPS
pKa (Strongest Acidic)2.87ChemAxon
pKa (Strongest Basic)6.78ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area130.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.46 m³·mol⁻¹ChemAxon
Polarizability26.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H19NO7
IUPAC name1-{[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}pyrrolidine-2-carboxylic acid
InChI IdentifierInChI=1S/C11H19NO7/c13-4-7-8(14)9(15)11(18,19-7)5-12-3-1-2-6(12)10(16)17/h6-9,13-15,18H,1-5H2,(H,16,17)/t6?,7-,8-,9+,11?/m1/s1
InChI KeyGSFRYAKUDPPHHG-MKSMHYHASA-N
Isomeric SMILESOC[C@H]1OC(O)(CN2CCCC2C(O)=O)[C@@H](O)[C@@H]1O
Average Molecular Weight277.2711
Monoisotopic Molecular Weight277.116151967
Classification
Description Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentProline and derivatives
Alternative Parents
Substituents
  • Proline or derivatives
  • C-glycosyl compound
  • Glycosyl compound
  • Alpha-amino acid
  • Pentose monosaccharide
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Monosaccharide
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Tetrahydrofuran
  • Hemiacetal
  • Amino acid
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Polyol
  • Oxacycle
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Alcohol
  • Organopnictogen compound
  • Amine
  • Organooxygen compound
  • Organic oxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-(1-Deoxy-1-fructosyl)proline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-7920000000-1fe66fc9aeb19dbea053Spectrum
Predicted GC-MSN-(1-Deoxy-1-fructosyl)proline, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-1090011000-c3c1efb3d3cd5d39a26bSpectrum
Predicted GC-MSN-(1-Deoxy-1-fructosyl)proline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2590000000-babc9444f79487728a012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-5970000000-1a1c5f32ea249d0356e22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-9100000000-a92e6eea420b3ccc42332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3590000000-62511e152890d1c6d6bd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03gi-5690000000-84222593dc0fee6ff2a32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-5b742b1436150a21e08c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0490000000-8f3857cdfe63bc054a8d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-07gj-1950000000-cba08ebfcd68f0c9f8662021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-6890000000-30c1b698ce57b00aa6c12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0090000000-c63a501ed852839255e02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0059-4690000000-2e3e37a985f39f44e04a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9200000000-7ac01425b10e9d6d6be62021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID119856
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38493
CRC / DFC (Dictionary of Food Compounds) IDKDR03-I:LBM99-N
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