Record Information
Version1.0
Creation date2010-04-08 22:12:46 UTC
Update date2015-07-20 23:34:38 UTC
Primary IDFDB016993
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-(1-Deoxy-1-fructosyl)serine
DescriptionN-(1-Deoxy-1-fructosyl)serine belongs to the class of organic compounds known as serine and derivatives. Serine and derivatives are compounds containing serine or a derivative thereof resulting from reaction of serine 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)serine.
CAS Number87251-79-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility172 g/LALOGPS
logP-2.9ALOGPS
logP-5.8ChemAxon
logS-0.19ALOGPS
pKa (Strongest Acidic)2.68ChemAxon
pKa (Strongest Basic)6.69ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area159.71 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity54.92 m³·mol⁻¹ChemAxon
Polarizability23.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H17NO8
IUPAC name(2S)-3-hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid
InChI IdentifierInChI=1S/C9H17NO8/c11-1-4(8(15)16)10-3-9(17)7(14)6(13)5(2-12)18-9/h4-7,10-14,17H,1-3H2,(H,15,16)/t4-,5+,6+,7-,9?/m0/s1
InChI KeyKUVQLWYPNUQGDT-MBGOVIFWSA-N
Isomeric SMILESOC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O
Average Molecular Weight267.2332
Monoisotopic Molecular Weight267.095416525
Classification
Description Belongs to the class of organic compounds known as serine and derivatives. Serine and derivatives are compounds containing serine or a derivative thereof resulting from reaction of serine 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 ParentSerine and derivatives
Alternative Parents
Substituents
  • Serine or derivatives
  • C-glycosyl compound
  • Glycosyl compound
  • Alpha-amino acid
  • Pentose monosaccharide
  • L-alpha-amino acid
  • Beta-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Tetrahydrofuran
  • Amino acid
  • Hemiacetal
  • Secondary alcohol
  • Organoheterocyclic compound
  • Polyol
  • Secondary amine
  • Carboxylic acid
  • Secondary aliphatic amine
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • 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)serine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9230000000-03f4d887a26b1a9098f0Spectrum
Predicted GC-MSN-(1-Deoxy-1-fructosyl)serine, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-6401179000-c2ca6630932ed0689d48Spectrum
Predicted GC-MSN-(1-Deoxy-1-fructosyl)serine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-3590000000-f6c6756c7424fdf17d532016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-4490000000-99074fb8cc0cf33a3e892016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4l-9500000000-f8ea3efdb1c58bd81bbc2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2590000000-40ccb3b77aa3e4ddea682016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0v4s-3390000000-e578216fd4ab3b1b1e4a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-02b644a904ace12d303e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gc0-0090000000-080feeec4d5e1e95af5d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3940000000-787ff72cbd74010893cb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0nmi-9600000000-03f630a826b2db42235e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0390000000-80a6d875e85360b2e9d62021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0avj-7910000000-6c30ffd8bbd2d5b686402021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pi3-9300000000-6d625e7ddef93b6e8ce52021-09-25View 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 IDHMDB37842
CRC / DFC (Dictionary of Food Compounds) IDKDR03-I:KVV04-Z
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