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CHEMISTRY
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Synopsis

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Chemistry

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Also known as: Glucomannoglycan, 76081-94-2, (glucomannan)n, (glucomannan)n+1, Chebi:17020, C01810

Molecular Formula

C₂₄H₄₂O₂₁

Molecular Weight

666.6 g/mol

InChI Key

LUEWUZLMQUOBSB-FSKGGBMCSA-N

(2R,3S,4R,6R)-5-{[(2S,3S,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol is a natural product found in Aloe vera, Phoenix dactylifera, and Phoenix theophrasti with data available.

1 2D Structure

Glucomannan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18?,19-,20-,21-,22+,23+,24+/m1/s1

2.1.3 InChI Key

LUEWUZLMQUOBSB-FSKGGBMCSA-N

2.1.4 Canonical SMILES

C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O

2.1.5 Isomeric 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)OC4[C@H](O[C@H]([C@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. (1-6)-alpha-d-gluco-d-mannan

2. (1-6)-alpha-glucomannan

3. Glucomanna

4. Konjac Gluco-mannan

5. Konjac Glucomannan

6. Konjac Mannan

2.2.2 Depositor-Supplied Synonyms

1. Glucomannoglycan

2. 76081-94-2

3. (glucomannan)n

4. (glucomannan)n+1

5. Chebi:17020

6. C01810

2.3 Create Date

2008-09-10

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₄₂O₂₁
Molecular Weight	666.6 g/mol
XLogP3	-9
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	10
Exact Mass	666.22185834 g/mol
Monoisotopic Mass	666.22185834 g/mol
Topological Polar Surface Area	348 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	918
Isotope Atom Count	0
Defined Atom Stereocenter Count	19
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1