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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:55:42 UTC
Update Date2021-09-24 00:55:42 UTC
HMDB IDHMDB0303308
Secondary Accession NumbersNone
Metabolite Identification
Common NameStarch, pregelatinized
Description5-[(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]-6-(hydroxymethyl)-2-methyloxane-3,4-diol 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. Based on a literature review very few articles have been published on 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]-6-(hydroxymethyl)-2-methyloxane-3,4-diol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H48O20
Average Molecular Weight692.661
Monoisotopic Molecular Weight692.273893946
IUPAC Name5-[(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]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
Traditional Name5-[(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]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
CAS Registry NumberNot Available
SMILES
COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2O)OC1CO
InChI Identifier
InChI=1S/C27H48O20/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/h8-38H,4-7H2,1-3H3
InChI KeyYJISHJVIRFPGGN-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
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.5ALOGPS
logP-6.2ChemAxon
logS-0.56ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area305.6 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity146.05 m³·mol⁻¹ChemAxon
Polarizability67.06 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+246.69632859911
AllCCS[M+H-H2O]+246.24332859911
AllCCS[M+Na]+247.1732859911
AllCCS[M+NH4]+247.07132859911
AllCCS[M-H]-252.88932859911
AllCCS[M+Na-2H]-255.33932859911
AllCCS[M+HCOO]-258.16432859911
DeepCCS[M+H]+237.93330932474
DeepCCS[M-H]-235.53730932474
DeepCCS[M-2H]-268.42330932474
DeepCCS[M+Na]+243.84530932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Starch, pregelatinized,2TMS,isomer #42COC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(OC)C(O)C2O)C(O)C1O5238.6Semi standard non polar33892256
Starch, pregelatinized,2TMS,isomer #42COC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(OC)C(O)C2O)C(O)C1O4577.5Standard non polar33892256
Starch, pregelatinized,2TMS,isomer #42COC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(OC)C(O)C2O)C(O)C1O8258.1Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch, pregelatinized 10V, Positive-QTOFsplash10-004i-0900536000-120a8404038926d2ad682016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch, pregelatinized 20V, Positive-QTOFsplash10-01ta-0902310000-6886d7247f4bbdb9ef362016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch, pregelatinized 40V, Positive-QTOFsplash10-004i-1902101000-b25c5962ac1da536e0b42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch, pregelatinized 10V, Negative-QTOFsplash10-0096-1900347000-7d0d0c0dfc1d94907b072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch, pregelatinized 20V, Negative-QTOFsplash10-00b9-3900233000-d1f605f919e0473321002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch, pregelatinized 40V, Negative-QTOFsplash10-004i-4902101000-1142ac3898cd264bff892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch, pregelatinized 10V, Positive-QTOFsplash10-002f-0000019000-f85ee7eee1db3e54055a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch, pregelatinized 20V, Positive-QTOFsplash10-056v-2400239000-6d97caf61f249da4fc872021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch, pregelatinized 40V, Positive-QTOFsplash10-0a4i-6801193000-79c747d22b9e47ee2eaa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch, pregelatinized 10V, Negative-QTOFsplash10-0006-0100019000-b1a11ec7a16fa72f83a72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch, pregelatinized 20V, Negative-QTOFsplash10-006x-4200059000-5e41d04895fe55c2ac522021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Starch, pregelatinized 40V, Negative-QTOFsplash10-0a5c-9402033000-d8ab405ef5b36ea7ed2a2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010324
KNApSAcK IDNot Available
Chemspider ID21247658
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24836924
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available