Showing Compound Maltohexaose (FDB001191)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:52 UTC

Update date

2019-11-26 02:56:04 UTC

Primary ID

FDB001191

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Maltohexaose

Description

Constituent of corn starch. Amylolysis production from starch. Maltooligosaccharide mixtures are important food additives (sweeteners, gelling agents and viscosity modifiers) a 1,4-a-D-glucan reacts with H2O to produce maltohexaose. Alpha-amylase is responsible for catalyzing the reaction. Maltohexaose is found in many foods, some of which are common cabbage, custard apple, cinnamon, and tamarind.

CAS Number

34620-77-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
a-D-Glcp-(1->4)-a-D-glcp-(1->4)-a-D-glcp-(1->4)-a-D-glcp-(1->4)-a-D-glcp-(1->4)-a-D-glcp	Generator
a-Maltohexaose	Generator
alpha-D-Glcp-(1->4)-alpha-D-glcp-(1->4)-alpha-D-glcp-(1->4)-alpha-D-glcp-(1->4)-alpha-D-glcp-(1->4)-alpha-D-glcp	ChEBI
alpha-Maltohexaose	ChEBI
Amylohexaose	db_source
Cellohexaose	biospider
Maltohexanose DP6	biospider
Maltohexanose, DP6	biospider
O-a-D-Glucopyranosyl-(1->4)-[O-a-D-glucopyranosyl-(1->4)]4-D-glucose, 9CI	db_source
α-D-glcp-(1->4)-α-D-glcp-(1->4)-α-D-glcp-(1->4)-α-D-glcp-(1->4)-α-D-glcp-(1->4)-α-D-glcp	Generator

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	252 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-12	ChemAxon
logS	-0.6	ALOGPS
pKa (Strongest Acidic)	11.15	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	506.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	197.99 m³·mol⁻¹	ChemAxon
Polarizability	93.19 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C36H62O31

IUPAC name

2-{[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}-6-(hydroxymethyl)oxane-3,4,5-triol

InChI Identifier

InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2

InChI Key

OCIBBXPLUVYKCH-UHFFFAOYSA-N

Isomeric SMILES

OCC1OC(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(O)OC6CO)OC5CO)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O

Average Molecular Weight

990.8589

Monoisotopic Molecular Weight

990.327505266

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (MALTOHEXAOSE )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 43.64%; H 6.31%; O 50.06%	DFC
Melting Point	Not Available
Optical Rotation	[a]25D +182 (c, 1 in H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0229-0403212029-77c2e861ed93a3c00376	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03l1-0905213035-cdf1212cdce781f164d3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03l1-0903111022-00d85625c59dc520d4ca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0110110119-1ffc50284d7403c0de73	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1311101119-0ca55e6e24e0556ab061	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2922011123-0620da705b56570a8770	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4450599

ChEMBL ID

Not Available

KEGG Compound ID

C01936

Pubchem Compound ID

5288409

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB12253

CRC / DFC (Dictionary of Food Compounds) ID

BVX79-O:BVX79-O

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

CEY

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Maltohexaose (FDB001191)

Structure for FDB001191 (Maltohexaose)