D-glycero-L-galacto-Octulose (CHEM023574)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:09:21 UTC
Update Date2016-11-09 01:17:44 UTC
Accession NumberCHEM023574
Identification
Common NameD-glycero-L-galacto-Octulose
ClassSmall Molecule
DescriptionPresent in ripe avocados. D-glycero-L-galacto-Octulose is found in fruits.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC24H48O24
Average Molecular Mass720.624 g/mol
Monoisotopic Mass720.254 g/mol
CAS Registry NumberNot Available
IUPAC Name1,3,4,5,6,7,8-heptahydroxyoctan-2-one; 2-(hydroxymethyl)-5-(1,2,3-trihydroxypropyl)oxolane-2,3,4-triol; 6-(1,2-dihydroxyethyl)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
Traditional Name1,3,4,5,6,7,8-heptahydroxyoctan-2-one; 2-(hydroxymethyl)-5-(1,2,3-trihydroxypropyl)oxolane-2,3,4-triol; 6-(1,2-dihydroxyethyl)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOCC(O)C(O)C(O)C(O)C(O)C(=O)CO.OCC(O)C(O)C1OC(O)(CO)C(O)C1O.OCC(O)C1OC(O)(CO)C(O)C(O)C1O
InChI IdentifierInChI=1S/3C8H16O8/c9-1-3(11)6-4(12)5(13)7(14)8(15,2-10)16-6;9-1-3(11)4(12)6-5(13)7(14)8(15,2-10)16-6;9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h2*3-7,9-15H,1-2H2;3,5-11,13-16H,1-2H2
InChI KeyJDSQZKVRLZHBQF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentC-glycosyl compounds
Alternative Parents
Substituents
  • C-glycosyl compound
  • Acyloin
  • Beta-hydroxy ketone
  • Monosaccharide
  • Oxane
  • Alpha-hydroxy ketone
  • Tetrahydrofuran
  • Secondary alcohol
  • Ketone
  • Hemiacetal
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
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
logP-4ChemAxon
pKa (Strongest Acidic)8.97ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area150.84 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity48.29 m³·mol⁻¹ChemAxon
Polarizability21.54 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
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, Positivesplash10-00di-0000000900-f9ae0e4a8e24e72f4621Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-f9ae0e4a8e24e72f4621Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000900-f9ae0e4a8e24e72f4621Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000000900-5d345b0fedf2a2da4e91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000000900-5d345b0fedf2a2da4e91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000000900-5d345b0fedf2a2da4e91Spectrum
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 IDNot Available
FooDB IDFDB001234
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
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