Showing Compound Maltoheptaose (FDB010908)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:22 UTC

Update date

2018-05-28 18:38:27 UTC

Primary ID

FDB010908

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Maltoheptaose

Description

Maltoheptaose 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 Number

137767-17-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	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)-D-glc	HMDB
Amyloheptaose	db_source
Glc(alpha1-4)glc(alpha1-4)glc(alpha1-4)glc(alpha1-4)glc(alpha1-4)glc(alpha1-4)glc	HMDB
Maltoheptose	HMDB
O-a-D-Glucopyranosyl-(1->4)-[O-a-D-glucopyranosyl-(1->4)]5-D-glucose	db_source

Showing 1 to 5 of 5 entries

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	108.75 Å³	ChemAxon
Number of Rings	7	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

C42H72O36

IUPAC name

2-[(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 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

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

Average Molecular Weight

1152.9995

Monoisotopic Molecular Weight

1152.380328696

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.

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

an oligosaccharide (CPD0-1133 )

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 43.75%; H 6.29%; O 49.95%	DFC
Melting Point	Not Available
Optical Rotation	[a]D +175.5 (c, 2 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, Negative	splash10-001i-1900100100-08add1dceb6fb6d655e9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900101010-196c60eb1ef074b8651e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2912011110-6590797a12338851e91b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0901001011-4d734a30196a89ebecdb	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0902001011-1315ab9645ed74758e4c	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q0-0902101011-c342c96e65f3b0cc3771	2016-06-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

53481574

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB13000

CRC / DFC (Dictionary of Food Compounds) ID

FTV83-F:FTV83-F

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

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

No data available in table

Showing 0 to 0 of 0 entries

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 Maltoheptaose (FDB010908)

Structure for FDB010908 (Maltoheptaose)