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Showing Compound Starch, food, modified: distarch phosphate (from sodium trimetaphosphate) (FDB010310)

Record Information
Version1.0
Creation date2010-04-08 22:09:04 UTC
Update date2018-05-28 23:27:27 UTC
Primary IDFDB010310
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameStarch, food, modified: distarch phosphate (from sodium trimetaphosphate)
DescriptionStarch, food, modified: distarch phosphate (from sodium trimetaphosphate) 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. Starch, food, modified: distarch phosphate (from sodium trimetaphosphate) is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number977088-74-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Starch, FOOD, modified: distarch phosphoric acid (from sodium trimetaphosphoric acid)Generator
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC34H61O28P
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
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
Isomeric 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
Average Molecular Weight948.8051
Monoisotopic Molecular Weight948.30869788
Classification
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
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0apr-0320711907-c580a0719785f6fa9374Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ap0-0110930701-69a2c46bda8a06b61fdaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvs-1911410100-3b8710e984415e0f9265Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0400400329-f0a1036ac9f3dc6c9a26Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-3300400429-b2979362827625ef1f76Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zgl-9760521022-d4dd2e64a641a602def7Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3523
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference