Np mrd loader

Record Information
Version2.0
Created at2024-09-10 22:58:14 UTC
Updated at2024-09-10 22:58:14 UTC
NP-MRD IDNP0334894
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-glucoside
Description Based on a literature review very few articles have been published on (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-glucoside.
Structure
Thumb
Synonyms
ValueSource
(Z)-2-Methyl-2-butene-1,4-diol 4-O-b-D-glucosideGenerator
(Z)-2-Methyl-2-butene-1,4-diol 4-O-β-D-glucosideGenerator
Chemical FormulaC11H20O7
Average Mass264.2740 Da
Monoisotopic Mass264.12090 Da
IUPAC Name2-{[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
C\C(CO)=C\COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1/C11H20O7/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-16H,3-5H2,1H3/b6-2-
InChI KeyMTNPSFBFGZMJPZ-KXFIGUGUNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.2ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area119.61 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.57 m³·mol⁻¹ChemAxon
Polarizability26.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available