Record Information
Version1.0
Creation date2010-04-08 22:09:22 UTC
Update date2018-05-28 18:38:27 UTC
Primary IDFDB010908
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMaltoheptaose
DescriptionMaltoheptaose 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. Maltoheptaose is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number137767-17-0
Structure
Thumb
Synonyms
SynonymSource
alpha-D-Glc-(1->4)-alpha-D-glc-(1->4)-alpha-D-glc-(1->4)-alpha-D-glc-(1->4)-alpha-D-glc-(1->4)-alpha-D-glc-(1->4)-D-glcHMDB
Amyloheptaosedb_source
Glc(alpha1-4)glc(alpha1-4)glc(alpha1-4)glc(alpha1-4)glc(alpha1-4)glc(alpha1-4)glcHMDB
MaltoheptoseHMDB
O-a-D-Glucopyranosyl-(1->4)-[O-a-D-glucopyranosyl-(1->4)]5-D-glucosedb_source
Predicted Properties
PropertyValueSource
Water Solubility272 g/LALOGPS
logP-2.5ALOGPS
logP-14ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)11.13ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count36ChemAxon
Hydrogen Donor Count23ChemAxon
Polar Surface Area585.28 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity230.4 m³·mol⁻¹ChemAxon
Polarizability108.75 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC42H72O36
IUPAC name2-[(6-{[6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2
InChI KeyBNABBHGYYMZMOA-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(OC5C(O)C(O)C(OC6C(O)C(O)C(OC7C(O)C(O)C(O)OC7CO)OC6CO)OC5CO)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O
Average Molecular Weight1152.9995
Monoisotopic Molecular Weight1152.380328696
Classification
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
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 43.75%; H 6.29%; O 49.95%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +175.5 (c, 2 in H2O)DFC
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, Negativesplash10-001i-1900100100-08add1dceb6fb6d655e92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900101010-196c60eb1ef074b8651e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2912011110-6590797a12338851e91b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0901001011-4d734a30196a89ebecdb2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0902001011-1315ab9645ed74758e4c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q0-0902101011-c342c96e65f3b0cc37712016-06-03View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53481574
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13000
CRC / DFC (Dictionary of Food Compounds) IDFTV83-F:FTV83-F
EAFUS IDNot Available
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