(E)-Ribosylzeatin arabinosyl-(1->4)-[galactosyl-(1->2)-galactosyl-(1->3)-arabinoyl-(1->3)]-galactoside (CHEM023080)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:49:12 UTC
Update Date2016-11-09 01:17:38 UTC
Accession NumberCHEM023080
Identification
Common Name(E)-Ribosylzeatin arabinosyl-(1->4)-[galactosyl-(1->2)-galactosyl-(1->3)-arabinoyl-(1->3)]-galactoside
ClassSmall Molecule
DescriptionGazer is found in nuts. Gazer is a constituent of coconut milk (Cocos nucifera)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
14-O-(3-O-(Galactopyranosyl-1-2-galactopyranosyl-1-3-arabinofuranosyl)-4O-(arabinofuranosyl)galactopyranosyl)-trans zeatin ribosideMeSH
Chemical FormulaC43H67N5O28
Average Molecular Mass1102.009 g/mol
Monoisotopic Mass1101.397 g/mol
CAS Registry Number171628-14-1
IUPAC Name2-{[2-({5-[(2-{[(2E)-4-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)-2-methylbut-2-en-1-yl]oxy}-3-hydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[2-({5-[(2-{[(2E)-4-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)-2-methylbut-2-en-1-yl]oxy}-3-hydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC\C(COC1OC(CO)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C2O)C1O)=C/CNC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1
InChI IdentifierInChI=1S/C43H67N5O28/c1-13(2-3-44-36-20-37(46-11-45-36)48(12-47-20)38-27(61)24(58)15(4-49)68-38)9-66-40-31(65)34(33(19(8-53)71-40)74-39-28(62)21(55)14(54)10-67-39)75-42-30(64)32(18(7-52)72-42)73-43-35(26(60)23(57)17(6-51)70-43)76-41-29(63)25(59)22(56)16(5-50)69-41/h2,11-12,14-19,21-35,38-43,49-65H,3-10H2,1H3,(H,44,45,46)/b13-2+
InChI KeyWLKVBNIHWHTLAI-XNJYKOPJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleosides
Sub ClassNot Available
Direct ParentPurine nucleosides
Alternative Parents
Substituents
  • Oligosaccharide
  • Purine nucleoside
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • N-glycosyl compound
  • O-glycosyl compound
  • 6-alkylaminopurine
  • 6-aminopurine
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Secondary aliphatic/aromatic amine
  • Fatty acyl
  • Imidolactam
  • N-substituted imidazole
  • Pyrimidine
  • Oxane
  • Heteroaromatic compound
  • Azole
  • Tetrahydrofuran
  • Imidazole
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Azacycle
  • Secondary amine
  • Organoheterocyclic compound
  • Acetal
  • Primary alcohol
  • Alcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility43.8 g/LALOGPS
logP-2.1ALOGPS
logP-9.3ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)11.7ChemAxon
pKa (Strongest Basic)4.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count32ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area501.07 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity239.72 m³·mol⁻¹ChemAxon
Polarizability108.84 ųChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0h3r-3111015319-ed7f298ec12c7efa5b80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w2c-1232058379-dd6432e62efe94782491Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0nml-2420169177-3c92d1c9a967a8fa7e36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f9x-7700013239-57177e59f53fd37d31d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fc0-5900023725-1c4c659c7f4dc5123383Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01r6-4900013021-a9377f5c2c2cd6806365Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2201010019-95f453e3ecb145eabe6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-2932021023-ce6f5312c0ea53b3e883Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9220000011-608f69636a8cd3e501b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900200102-ea78e240afbb993b8e86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9400100001-f15c20add8274edd1064Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03yi-9530351033-8b59f13d6b9eb02e1280Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0029352
FooDB IDFDB000417
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkGazer
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131750857
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.