Starch, food, modified: hydroxypropyl distarch phosphate (CHEM026942)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:23:01 UTC
Update Date2016-11-09 01:18:22 UTC
Accession NumberCHEM026942
Identification
Common NameStarch, food, modified: hydroxypropyl distarch phosphate
ClassSmall Molecule
DescriptionIt is used as a food additive .
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Starch, FOOD, modified: hydroxypropyl distarch phosphoric acidGenerator
Chemical FormulaC44H79O35P
Average Molecular Mass1199.055 g/mol
Monoisotopic Mass1198.414 g/mol
CAS Registry Number53124-00-8
IUPAC Name{[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}({5-[(5-{[3-(3-{[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-3-hydroxypropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl}oxy)phosphinic acid
Traditional Name[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy({5-[(5-{[3-(3-{[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-3-hydroxypropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl}oxy)phosphinic acid
SMILESCOC1OC(CO)C(OC(O)CCOC2C(O)C(OC)C(CO)OC2OC2C(COC3OC(CO)C(OC)C(O)C3O)OC(OC3C(CO)OC(C)C(OP(O)(=O)OC4C(CO)OC(OC)C(O)C4O)C3O)C(O)C2O)C(O)C1O
InChI IdentifierInChI=1S/C44H79O35P/c1-14-32(78-80(61,62)79-38-19(12-49)71-41(66-5)27(56)25(38)54)30(59)36(17(10-47)69-14)76-43-29(58)24(53)37(20(74-43)13-68-42-28(57)22(51)33(63-2)15(8-45)72-42)77-44-39(31(60)34(64-3)16(9-46)73-44)67-7-6-21(50)75-35-18(11-48)70-40(65-4)26(55)23(35)52/h14-60H,6-13H2,1-5H3,(H,61,62)
InChI KeyDVROLKBAWTYHHD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligosaccharide phosphates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more phosphate groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharide phosphates
Alternative Parents
Substituents
  • Oligosaccharide phosphate
  • Hexose phosphate
  • Glycosyl compound
  • O-glycosyl compound
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Oxane
  • Phosphoric acid ester
  • Alkyl phosphate
  • Hemiacetal
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary 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 Solubility47.6 g/LALOGPS
logP-2.2ALOGPS
logP-9ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count33ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area517.89 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity247.51 m³·mol⁻¹ChemAxon
Polarizability113.55 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-0a5i-2920500500-8133b177900d8047f898Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ap0-1410920500-e93c4ab745734c149132Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06tk-1920510100-ba74fb119baa00af6693Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900100100-f75f8c32fce7ea7085d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-4900300100-ffcc0f8d6f7643fe1a50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fnc-9640300100-22ac95126dd5087db863Spectrum
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 IDHMDB0258485
FooDB IDFDB010313
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21258147
ChEBI IDNot Available
PubChem Compound ID24847848
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available