Record Information
Version1.0
Creation date2010-04-08 22:12:46 UTC
Update date2015-07-20 23:34:40 UTC
Primary IDFDB016999
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-(1-Deoxy-1-fructosyl)glycine
DescriptionN-(1-Deoxy-1-fructosyl)glycine 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. Based on a literature review very few articles have been published on N-(1-Deoxy-1-fructosyl)glycine.
CAS Number60644-20-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility184 g/LALOGPS
logP-2.8ALOGPS
logP-5.4ChemAxon
logS-0.11ALOGPS
pKa (Strongest Acidic)1.39ChemAxon
pKa (Strongest Basic)8.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.48 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity48.88 m³·mol⁻¹ChemAxon
Polarizability21.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H15NO7
IUPAC name2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)acetic acid
InChI IdentifierInChI=1S/C8H15NO7/c10-2-4-6(13)7(14)8(15,16-4)3-9-1-5(11)12/h4,6-7,9-10,13-15H,1-3H2,(H,11,12)/t4-,6-,7+,8?/m1/s1
InChI KeyUKKRCTOBKMVJGX-STUHELBRSA-N
Isomeric SMILESOC[C@H]1OC(O)(CNCC(O)=O)[C@@H](O)[C@@H]1O
Average Molecular Weight237.2072
Monoisotopic Molecular Weight237.084851839
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
  • Monosaccharide
  • Tetrahydrofuran
  • Amino acid or derivatives
  • Amino acid
  • Hemiacetal
  • Secondary alcohol
  • Carboxylic acid derivative
  • Polyol
  • Secondary amine
  • Carboxylic acid
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Secondary aliphatic amine
  • Alcohol
  • Organonitrogen compound
  • Primary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • 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)glycine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-9110000000-f7dd00056d5695787de3Spectrum
Predicted GC-MSN-(1-Deoxy-1-fructosyl)glycine, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-2900140000-a51033e1123c5727d025Spectrum
Predicted GC-MSN-(1-Deoxy-1-fructosyl)glycine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9680000000-0c8a16482ac9127c86762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007c-9740000000-fc6f5d81c78c09ce4c4e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-af64521d066d4d1da3132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-4490000000-c4b82de35e51fd4fad212016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-9350000000-259ae05925098259e2012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9000000000-4e8724cb8113c71e7f452016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fe0-0090000000-47d0dfa1e408147420162021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-6970000000-ff44f4e65c43193f10242021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9100000000-28a67d2f350cd92e9bf42021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1390000000-f23b558d556e7fbb252f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00n0-2930000000-6645bc4c243931337a4b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9300000000-b4f15f0e6f685a6ece2a2021-09-25View 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 IDHMDB37848
CRC / DFC (Dictionary of Food Compounds) IDKDR03-I:KVV24-F
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