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Record Information
Version	2.0
Creation Date	2012-05-31 14:40:24 -0600
Update Date	2015-06-03 17:19:50 -0600
Secondary Accession Numbers	ECMDB20349
Identification
Name:	Maltoheptaose
Description	Maltoheptaose is a member of the chemical class known as Hexose Oligosaccharides. These are oligosaccharides in which the saccharide units are hexoses.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0x5102cce4> Close
Synonyms:	a-D-GLC-(1->4)-a-D-GLC-(1->4)-a-D-GLC-(1->4)-a-D-GLC-(1->4)-a-D-GLC-(1->4)-a-D-GLC-(1->4)-D-GLC 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-Glc GLC(a1-4)GLC(a1-4)GLC(a1-4)GLC(a1-4)GLC(a1-4)GLC(a1-4)GLC Glc(alpha1-4)Glc(alpha1-4)Glc(alpha1-4)Glc(alpha1-4)Glc(alpha1-4)Glc(alpha1-4)Glc GLC(α1-4)GLC(α1-4)GLC(α1-4)GLC(α1-4)GLC(α1-4)GLC(α1-4)GLC Maltoheptose α-D-GLC-(1->4)-α-D-GLC-(1->4)-α-D-GLC-(1->4)-α-D-GLC-(1->4)-α-D-GLC-(1->4)-α-D-GLC-(1->4)-D-GLC
Chemical Formula:	C42H72O36
Weight:	Average: 1152.9995 Monoisotopic: 1152.380328696
InChI Key:	WWDPIUOBYLGGIJ-KIXFCQHQSA-N
InChI:	InChI=1S/C42H72O36/c43-1-8-15(49)21(55)27(61)36(67-8)66-7-14-32(74-37-28(62)22(56)16(50)9(2-44)68-37)34(76-39-30(64)24(58)18(52)11(4-46)70-39)35(77-40-31(65)25(59)19(53)12(5-47)71-40)42(73-14)78-41-33(26(60)20(54)13(6-48)72-41)75-38-29(63)23(57)17(51)10(3-45)69-38/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,38-,39-,40-,41-,42?/m1/s1
CAS number:	1980-14-9
IUPAC Name:	(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4,5-tris({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional IUPAC Name:	(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4,5-tris({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES:	[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OC[C@@]2([H])OC([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]2([H])O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O
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.
Kingdom	Organic compounds
Super Class	Organic oxygen compounds
Class	Organooxygen compounds
Sub Class	Carbohydrates and carbohydrate conjugates
Direct Parent	Oligosaccharides
Alternative Parents	O-glycosyl compounds Oxanes Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
Substituents	Oligosaccharide O-glycosyl compound Glycosyl compound Oxane Secondary alcohol Oxacycle Organoheterocyclic compound Polyol Acetal Hydrocarbon derivative Primary alcohol Alcohol Aliphatic heteromonocyclic compound
Molecular Framework	Aliphatic heteromonocyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 706 g/L ALOGPS logP -2.2 ALOGPS logP -14 ChemAxon logS -0.21 ALOGPS pKa (Strongest Acidic) 11.61 ChemAxon pKa (Strongest Basic) -3.7 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 36 ChemAxon Hydrogen Donor Count 23 ChemAxon Polar Surface Area 585.28 Ų ChemAxon Rotatable Bond Count 19 ChemAxon Refractivity 230.4 m³·mol⁻¹ ChemAxon Polarizability 105.74 ų ChemAxon Number of Rings 7 ChemAxon Bioavailability 0 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	Water + Maltoheptaose > D-Glucose + Maltohexaose D-Maltose + Maltohexaose > D-Glucose + Maltoheptaose Maltoheptaose + Phosphate <> Glucose 1-phosphate + Maltohexaose
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-024u-0803004089-2955f4c5e5fb705c4c04 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-004i-0301002094-231acbde152f88823ece View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-004i-1500003092-e0f17fdd56db47a1a4cc View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0ff9-1712000196-bc7c5fe02e4ed7a71344 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-05e9-1902021044-f4aaa03683985cd3d172 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-4201000091-c8c8031a52d7ac0bd505 View in MoNA MS Mass Spectrum (Electron Ionization) Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID HMDB13000 Pubchem Compound ID 3037125 Kegg ID Not Available ChemSpider ID 2300950 Wikipedia ID Not Available BioCyc ID CPD0-1133 EcoCyc ID CPD0-1133

Enzymes