ContaminantDB: Maltoheptaose

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:35:01 UTC

Update Date

2016-11-09 01:18:25 UTC

Accession Number

CHEM027222

Identification

Common Name

Maltoheptaose

Class

Small Molecule

Description

A maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
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)-alpha-D-GLC	ChEBI
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-(1->4)-alpha-D-GLCP	ChEBI
alpha-D-Glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucose	ChEBI
WURCS=2.0/1,7,6/[a2122h-1a_1-5]/1-1-1-1-1-1-1/a4-b1_b4-c1_c4-D1_d4-e1_e4-F1_f4-g1	ChEBI
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)-a-D-GLC	Generator
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)-α-D-GLC	Generator
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-(1->4)-a-D-GLCP	Generator
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-(1->4)-α-D-GLCP	Generator
a-D-Glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucose	Generator
Α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucose	Generator
a-Maltoheptaose	HMDB
Α-maltoheptaose	HMDB
Maltoheptaose, (D-glucose)-isomer	HMDB
Maltoheptose	HMDB
Maltoheptaose	MeSH

Chemical Formula

C₄₂H₇₂O₃₆

Average Molecular Mass

1153.000 g/mol

Monoisotopic Mass

1152.380 g/mol

CAS Registry Number

34620-78-5

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-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

Traditional Name

α-maltoheptaose

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(OC7C(O)C(O)C(O)OC7CO)OC6CO)OC5CO)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O

InChI Identifier

InChI=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 Key

BNABBHGYYMZMOA-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.

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

maltoheptaose heptasaccharide (CHEBI:61954 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	272 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-14	ChemAxon
logS	-0.63	ALOGPS
pKa (Strongest Acidic)	11.13	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	585.28 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	230.4 m³·mol⁻¹	ChemAxon
Polarizability	107.11 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01p9-0902113032-b5f52396fc9da9f07d5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08nm-0902025033-bfbe7fc630aec1a08309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06sc-0903113011-b0f503b245b4e3fa5b85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0910101021-ef33650db942cbeaa8f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0901012011-df8ac2fc0d053203373c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-2903032020-9e3ebfc6760fccee2080	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0900001000-5ca80ff5128b73d6f81b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7a-3902101011-6b770c6dffe695b800b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gvp-9701000000-5d0f7d4d15fae7e49733	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udl-5900000000-5befa82fd8bb1d796519	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfu-9702011012-68e88f8d0c3a620ba0f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056s-9710114265-63004e3a19ddec469774	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0013000

FooDB ID

FDB010908

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD0-1133

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8095557

ChEBI ID

61954

PubChem Compound ID

9919918

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=25766777

Maltoheptaose (CHEM027222)

Structure for CHEM027222: Maltoheptaose