STARCH, FOOD, MODIFIED: DISTARCH PHOSPHATE (FROM SODIUM TRIMETAPHOSPHATE) (CHEM007561)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:27:24 UTC
Update Date2016-11-09 01:09:57 UTC
Accession NumberCHEM007561
Identification
Common NameSTARCH, FOOD, MODIFIED: DISTARCH PHOSPHATE (FROM SODIUM TRIMETAPHOSPHATE)
ClassSmall Molecule
DescriptionIt is used as a food additive .
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Starch, FOOD, modified: distarch phosphoric acid (from sodium trimetaphosphoric acid)Generator
Chemical FormulaC34H61O28P
Average Molecular Mass948.805 g/mol
Monoisotopic Mass948.309 g/mol
CAS Registry Number977088-74-6
IUPAC Name{[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}({5-[(5-{[3,4-dihydroxy-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-{[3,4-dihydroxy-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(OP(O)(=O)OC2C(C)OC(CO)C(OC3OC(COC4OC(CO)C(OC)C(O)C4O)C(OC4OC(CO)C(OC)C(O)C4O)C(O)C3O)C2O)C(O)C1O
InChI IdentifierInChI=1S/C34H61O28P/c1-10-25(61-63(48,49)62-30-14(8-38)55-31(52-4)20(43)19(30)42)24(47)28(13(7-37)54-10)59-34-23(46)18(41)29(60-33-22(45)17(40)27(51-3)12(6-36)57-33)15(58-34)9-53-32-21(44)16(39)26(50-2)11(5-35)56-32/h10-47H,5-9H2,1-4H3,(H,48,49)
InChI KeyGOKBLTLWMARQRV-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
  • Alkyl phosphate
  • Phosphoric acid ester
  • Oxane
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Acetal
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility35.8 g/LALOGPS
logP-2.1ALOGPS
logP-7.7ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area420.28 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity193.82 m³·mol⁻¹ChemAxon
Polarizability90.07 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, Positivesplash10-0apr-0320711907-c580a0719785f6fa9374Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ap0-0110930701-69a2c46bda8a06b61fdaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvs-1911410100-3b8710e984415e0f9265Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0400400329-f0a1036ac9f3dc6c9a26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-3300400429-b2979362827625ef1f76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zgl-9760521022-d4dd2e64a641a602def7Spectrum
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 IDFDB010310
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 ID24832106
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available