Human Metabolome Database Version 3.5

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Showing metabocard for Maltohexaose (HMDB12253)

Blood
Urine

Record Information

Version

3.5

Creation Date

2009-04-06 10:21:48 -0600

Update Date

2013-02-08 17:28:37 -0700

HMDB ID

HMDB12253

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Maltohexaose

Description

a 1,4-a-D-glucan reacts with H2O to produce maltohexaose. Alpha-amylase is responsible for catalyzing the reaction.

Structure

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

Maltohexanose DP6

Chemical Formula

C₃₆H₆₂O₃₁

Average Molecular Weight

990.8589

Monoisotopic Molecular Weight

990.327505266

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

Traditional IUPAC Name

CAS Registry Number

34620-77-4

SMILES

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

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/t7-,8-,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-/m1/s1

InChI Key

OCIBBXPLUVYKCH-QXVNYKTNSA-N

Chemical Taxonomy

Kingdom

Organic Compounds

Super Class

Carbohydrates and Carbohydrate Conjugates

Class

Oligosaccharides

Sub Class

Hexose Oligosaccharides

Other Descriptors

Aliphatic Heteropolycyclic Compounds
a small molecule(Cyc)

Substituents

1,2 Diol
Acetal
Glycosyl Compound
Hemiacetal
O Glycosyl Compound
Oxane
Primary Alcohol
Secondary Alcohol

Direct Parent

Hexose Oligosaccharides

Ontology

Status

Expected and Not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	252 g/L	ALOGPS
LogP	-2.52	ALOGPS
LogP	-12	ChemAxon
LogS	-0.60	ALOGPS
pKa (strongest acidic)	11.15	ChemAxon
pKa (strongest basic)	-3.7	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	506.13 A²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	197.99	ChemAxon
Polarizability	92.08	ChemAxon
Formal Charge	0	ChemAxon
Physiological Charge	0	ChemAxon