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Cellohexaose

CAT: 0013-GTR19220208-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19220208-01Size:5 mg
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Description
Cellohexaose is a β- (1→4) -linked D-glucose hexamer derived from cellulose hydrolysis. This oligosaccharide is utilized in biochemical research to study cellulase enzyme mechanisms, carbohydrate metabolism, and as a substrate for in vitro assays investigating plant cell wall degradation.
CAS Number
2478-35-5
Field of Research
Metabolism Research
Smiles
O ([C@@H]1[C@@H] (CO) O[C@@H] (O[C@@H]2[C@@H] (CO) O[C@@H] (O[C@@H] ([C@@H] ([C@H] (C=O) O) O) [C@@H] (CO) O) [C@H] (O) [C@H]2O) [C@H] (O) [C@H]1O) [C@@H]3O[C@H] (CO) [C@@H] (O[C@@H]4O[C@H] (CO) [C@@H] (O[C@@H]5O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]5O) [C@H] (O) [C@H]4O) [C@H] (O) [C@H]3O
Molecular Formula
C36H62O31
Molecular Weight
990.86
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cellohexaose
CAS Number2478-35-5
PubChem CID168958
IUPAC Name(2R,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
Molecular FormulaC36H62O31
Molecular Weight990.9
XLogP-13.6
Topological Polar Surface Area514
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count31
Rotatable Bond Count20
Heavy Atom Count67
Formal Charge0
Complexity1490
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)CO)CO)CO)O)O)O)O
InChI
InChI=1S/C36H62O31/c37-1-8(44)15(46)27(9(45)2-38)63-33-23(54)18(49)29(11(4-40)59-33)65-35-25(56)20(51)31(13(6-42)61-35)67-36-26(57)21(52)30(14(7-43)62-36)66-34-24(55)19(50)28(12(5-41)60-34)64-32-22(53)17(48)16(47)10(3-39)58-32/h1,8-36,38-57H,2-7H2/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-/m0/s1
InChIKey
DJMVHSOAUQHPSN-VXDFXQCISA-N
Chemical Structure
2D Structure
2D structure of Cellohexaose
CAS: 2478-35-5
CID: 168958
Formula: C36H62O31
MW: 990.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight990.9
XLogP3-13.6
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count31
Rotatable Bond Count20
Exact Mass990.32750517
Monoisotopic Mass990.32750517
Topological Polar Surface Area514 Ų
Heavy Atom Count67
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count29
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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