2-O-(beta-L-Arabinopyranosyl)-myoinositol (CHEM025583)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:29:03 UTC
Update Date2016-11-09 01:18:07 UTC
Accession NumberCHEM025583
Identification
Common Name2-O-(beta-L-Arabinopyranosyl)-myoinositol
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-O-(b-L-Arabinopyranosyl)-myoinositolGenerator
2-O-(Β-L-arabinopyranosyl)-myoinositolGenerator
Chemical FormulaC11H20O10
Average Molecular Mass312.271 g/mol
Monoisotopic Mass312.106 g/mol
CAS Registry NumberNot Available
IUPAC Name(1R,2S,3s,4R,5S,6s)-6-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol
Traditional Name(1R,2S,3s,4R,5S,6s)-6-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol
SMILESO[C@H]1CO[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChI IdentifierInChI=1S/C11H20O10/c12-2-1-20-11(9(19)3(2)13)21-10-7(17)5(15)4(14)6(16)8(10)18/h2-19H,1H2/t2-,3-,4-,5-,6+,7+,8-,9+,10+,11+/m0/s1
InChI KeyZTUXXEBTGKCWOB-WUIKSKAOSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Cyclohexanol
  • Oxane
  • Monosaccharide
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility468 g/LALOGPS
logP-2.5ALOGPS
logP-4.9ChemAxon
logS0.18ALOGPS
pKa (Strongest Acidic)12ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area180.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.23 m³·mol⁻¹ChemAxon
Polarizability28.43 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0933000000-78e03822ade42deed47aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-94de1c8514fd5d516020Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e9-2900000000-87c45ba297f5e89e35f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-2957000000-915bdf6cdfe6c0166054Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1910000000-2a8d5bb952851cc0fbd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9600000000-1df4f971333ec3f07880Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0149000000-addfd2640d690639249dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-5900000000-22e5c1d5259a092297beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kg-9610000000-decf23d81e4e1e491854Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0679000000-fe9ac951fb8cdb3322b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0btd-9740000000-3e8e2413d23224b63d1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-d826041e240a34f0b522Spectrum
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 IDHMDB0302392
FooDB IDFDB004401
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID18642808
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available