STARCH, BLEACHED (CHEM007554)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:27:18 UTC
Update Date2016-11-09 01:09:57 UTC
Accession NumberCHEM007554
Identification
Common NameSTARCH, BLEACHED
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC27H46O20
Average Molecular Mass690.645 g/mol
Monoisotopic Mass690.258 g/mol
CAS Registry Number977075-42-5
IUPAC Name2-[(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-one
Traditional Name2-[(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-one
SMILESCOC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2=O)OC1CO
InChI IdentifierInChI=1S/C27H46O20/c1-8-13(31)14(32)23(11(6-30)42-8)46-27-20(38)17(35)24(47-26-19(37)16(34)22(40-3)10(5-29)44-26)12(45-27)7-41-25-18(36)15(33)21(39-2)9(4-28)43-25/h8-18,20-36,38H,4-7H2,1-3H3
InChI KeyXSFCCWULLRIRGA-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
  • Oxane
  • Ketone
  • Secondary alcohol
  • Cyclic ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • 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 Solubility179 g/LALOGPS
logP-2.4ALOGPS
logP-5.6ChemAxon
logS-0.59ALOGPS
pKa (Strongest Acidic)11.14ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area302.44 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity145.38 m³·mol⁻¹ChemAxon
Polarizability65.71 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-00ba-0900426000-6128557ae0dcd8e7f28bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ta-0902310000-fdd97aa528e7889880d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1902101000-8a63405472a22508f007Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-009i-1900347000-b9900aff1891e7a5dcfeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-3900223000-f85dbee3603bbeffa975Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-4912000000-9ec2b572eed58005bc57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0000119000-703bdd9267990a9c664cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06xy-0300349000-2dccfa30103b2e34a3b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-8903372000-1f98c7b419211003bb19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000019000-268aff11e932edbf57ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kmr-3100039000-47f80e3c31fa043ab70bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059x-9301132000-de7c066714efd047d948Spectrum
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 IDHMDB0303307
FooDB IDFDB010299
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21258151
ChEBI IDNot Available
PubChem Compound ID24847852
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available