cis-Zeatin-7-N-glucoside (CHEM040706)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 00:24:47 UTC
Update Date2016-11-09 01:22:18 UTC
Accession NumberCHEM040706
Identification
Common Namecis-Zeatin-7-N-glucoside
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(Z)-Zeatin-7-N-glucosideHMDB
7-beta-D-GlucopyranosylzeatinHMDB
RaphanatinHMDB
Chemical FormulaC16H23N5O6
Average Molecular Mass381.384 g/mol
Monoisotopic Mass381.165 g/mol
CAS Registry NumberNot Available
IUPAC Name(2R,3R,4S,5S,6R)-2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-7H-purin-7-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Nametrans-zeatin-7-β-D-glucoside
SMILESC\C(CO)=C/CNC1=NC=NC2=C1N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI IdentifierInChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1
InChI KeyHTDHRCLVWUEXIS-HNVSNYHQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlycosylamines
Alternative Parents
Substituents
  • Hexose monosaccharide
  • N-glycosyl compound
  • 6-alkylaminopurine
  • 6-aminopurine
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Secondary aliphatic/aromatic amine
  • Monosaccharide
  • N-substituted imidazole
  • Oxane
  • Pyrimidine
  • Imidolactam
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Secondary alcohol
  • Azacycle
  • Secondary amine
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organopnictogen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility6.78 g/LALOGPS
logP-0.73ALOGPS
logP-2.4ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)12.36ChemAxon
pKa (Strongest Basic)3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area166.01 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity97.16 m³·mol⁻¹ChemAxon
Polarizability36.45 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0mb9-5239000000-5a39e73e49156d9e42bbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0zfr-2310049000-b1706c1a26573bfff619Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-004i-0093000000-caff95a98241fa3bf4e0Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-0009000000-8fb3524f004bf5accaafSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014i-0090000000-1840e64e915b680979e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0230-1079000000-ebe0f3ec2a5f52f0e89aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-4291000000-35c2f9d89c37905be56eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fl9-9550000000-36f89df4a8f7d824abd4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lr-0089000000-1a3c940eab5f9c3ae2a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0190000000-4a7a6ea52eda2ee47d52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-1920000000-a8e56e3ce9ee6bf98929Spectrum
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 IDHMDB0012201
FooDB IDFDB028847
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-4612
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4952889
ChEBI ID80494
PubChem Compound ID6450275
Kegg Compound IDC16443
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available