Record Information
Version1.0
Creation date2015-05-07 18:53:42 UTC
Update date2019-11-26 03:21:40 UTC
Primary IDFDB030249
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-kestotriose
Description1-kestose, also known as 1f-beta-D-fructosylsucrose or [beta-D-fru-(2->1)]2-alpha-D-glup, is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 1-kestose is soluble (in water) and a very weakly acidic compound (based on its pKa). 1-kestose can be found in a number of food items such as german camomile, nance, amaranth, and european plum, which makes 1-kestose a potential biomarker for the consumption of these food products. 1-kestose can be found primarily in prostate Tissue, as well as in human prostate tissue. Moreover, 1-kestose is found to be associated with prostate cancer.
CAS Number470-69-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility732 g/LALOGPS
logP-3.2ALOGPS
logP-6.1ChemAxon
logS0.16ALOGPS
pKa (Strongest Acidic)11.65ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area268.68 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity101.62 m³·mol⁻¹ChemAxon
Polarizability46.44 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC18H32O16
IUPAC name(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1
InChI KeyVAWYEUIPHLMNNF-OESPXIITSA-N
Isomeric SMILESOC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Average Molecular Weight504.4371
Monoisotopic Molecular Weight504.169034976
Classification
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1-kestotriose, non-derivatized, GC-MS Spectrumsplash10-014i-0952000000-9946115a2f913b49d663Spectrum
GC-MS1-kestotriose, non-derivatized, GC-MS Spectrumsplash10-014i-0952000000-9946115a2f913b49d663Spectrum
Predicted GC-MS1-kestotriose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-007c-4302900000-920704a446c55d3dfac0Spectrum
Predicted GC-MS1-kestotriose, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00lr-3413149000-dab0709a8c79fb419463Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01r6-0409000000-50b503861bcb97c0f0282017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03gi-0902000000-ca2f89f1918d7e5edf902017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01r6-5902000000-2bdf54c9ba12d7fac3ca2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0200-2946000000-820180b1e0ce2f05302d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0900000000-538f7eb57535bc2e91962017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004m-4900000000-f604a3c129902a7eae572017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0103980000-11d98d2145df89c43cd52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9603420000-1d1d6b2ee258731e97d92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052n-9101100000-8a8a86364699ebfb8dfb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udl-2508980000-3552dbdf57e06d3e30722021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-8003900000-a87a1ebf690938e006942021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-9513000000-4d5526d9fbd134a4c9ad2021-09-22View 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 IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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