Distarch glycerol (CHEM012931)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:04:29 UTC
Update Date2016-11-09 01:14:41 UTC
Accession NumberCHEM012931
Identification
Common NameDistarch glycerol
ClassSmall Molecule
DescriptionIt is used as a food additive .
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC36H64O27
Average Molecular Mass928.881 g/mol
Monoisotopic Mass928.363 g/mol
CAS Registry Number58944-89-1
IUPAC Name5-[3-({2-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy}-2-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl}oxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,3,4-triol
Traditional Name5-[3-({2-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy}-2-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl}oxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,3,4-triol
SMILESCOC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OCC(O)COC2C(CO)OC(O)C(O)C2O)C(O)C1O
InChI IdentifierInChI=1S/C36H64O27/c1-11-18(42)19(43)30(16(7-40)57-11)62-35-25(49)22(46)31(17(61-35)10-56-34-24(48)21(45)27(52-2)13(4-37)59-34)63-36-32(26(50)28(53-3)14(5-38)60-36)55-9-12(41)8-54-29-15(6-39)58-33(51)23(47)20(29)44/h11-51H,4-10H2,1-3H3
InChI KeyPUHWHSVUGDMLCA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Glycerolipid
  • Glycerol ether
  • Oxane
  • Hemiacetal
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Primary alcohol
  • 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 Solubility183 g/LALOGPS
logP-2.8ALOGPS
logP-8.6ChemAxon
logS-0.7ALOGPS
pKa (Strongest Acidic)11.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area414.21 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity195.47 m³·mol⁻¹ChemAxon
Polarizability88.88 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-01t9-0900321116-46eba40514a5e874cb69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-0902210000-2b36c534376c3eb3e915Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-0901010000-98f62b9802ad2661582fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0900123247-373c601ab435a4ae25a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-2900111024-51e4d7a823315802cc00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2900010000-59f17732448ec4b65a32Spectrum
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 IDFDB010307
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 ID24847849
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available