Record Information
Version1.0
Creation date2011-03-17 23:26:11 UTC
Update date2019-11-26 03:20:41 UTC
Primary IDFDB021670
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E)-Zeatin glucoside
Description(e)-zeatin glucoside is a member of the class of compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol (e)-zeatin glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (e)-zeatin glucoside can be found in soy bean, which makes (e)-zeatin glucoside a potential biomarker for the consumption of this food product.
CAS Number56329-06-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility3.69 g/LALOGPS
logP-0.56ALOGPS
logP-1.9ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.87ChemAxon
pKa (Strongest Basic)5.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area165.87 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity95.4 m³·mol⁻¹ChemAxon
Polarizability39.07 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H23N5O6
IUPAC name2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-[(9H-purin-6-yl)amino]but-2-en-1-yl]oxy}oxane-3,4,5-triol
InChI IdentifierInChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+
InChI KeyUUPDCCPAOMDMPT-KRXBUXKQSA-N
Isomeric SMILESC\C(COC1OC(CO)C(O)C(O)C1O)=C/CNC1=NC=NC2=C1N=CN2
Average Molecular Weight381.3837
Monoisotopic Molecular Weight381.164833493
Classification
Description Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentFatty acyl glycosides of mono- and disaccharides
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • 6-alkylaminopurine
  • 6-aminopurine
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Secondary aliphatic/aromatic amine
  • Monosaccharide
  • Oxane
  • Pyrimidine
  • Imidolactam
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Secondary alcohol
  • Organoheterocyclic compound
  • Secondary amine
  • Polyol
  • Acetal
  • Azacycle
  • Oxacycle
  • Primary alcohol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w30-0289000000-4fbef23f6f08ad5b873d2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-5791000000-2857ec4367354a3ef9e62019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fri-9620000000-df3422765e8e503832bb2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1439000000-d7b439b00346425951eb2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-3933000000-3bbfa5d10c2bb8d077b42019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-7910000000-9e0a917d43c50b6445242019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0129000000-32524f981b2dec58ddba2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1291000000-e8c91e384067a17385212021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-3950000000-872b9ae401b053ca256e2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0519000000-0dc4ebc5cc0c1c0b4ddc2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-4379000000-09589e743b91ffbf99ec2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-5910000000-757b1e6dec70559eaa4e2021-10-21View 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) IDCHJ21-Q:HTO49-M
EAFUS IDNot Available
Dr. Duke IDO-BETA-D-GLUCOSYL-ZEATIN
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).