Beta Glucan

Synopsis, Chemistry

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Also known as: 9051-97-2, 9012-72-0, (2s,3r,4s,5r,6r)-2-[(2r,3r,4r,5s)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxy-4-[(2s,3r,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol, .beta.-d-glucan, (1?3)-, Yg30829, B-d-glucan-from yeast (saccharomyces cerevisiae)

Molecular Formula

C₁₈H₃₂O₁₄

Molecular Weight

472.4 g/mol

InChI Key

SPMCUTIDVYCGCK-IIIGWGBSSA-N

(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5S)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-{[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,5-diol is a natural product found in Avena sativa with data available.

1 2D Structure

Beta Glucan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H32O14/c19-2-9-6(22)1-7(23)17(29-9)32-16-13(26)11(4-21)30-18(14(16)27)31-15-8(24)5-28-10(3-20)12(15)25/h6-27H,1-5H2/t6-,7+,8-,9+,10+,11+,12+,13+,14+,15+,16-,17-,18-/m0/s1

2.1.3 InChI Key

SPMCUTIDVYCGCK-IIIGWGBSSA-N

2.1.4 Canonical SMILES

C1C(C(OC(C1O)OC2C(C(OC(C2O)OC3C(COC(C3O)CO)O)CO)O)CO)O

2.1.5 Isomeric SMILES

C1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](CO[C@@H]([C@H]3O)CO)O)CO)O)CO)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 9051-97-2

2. 9012-72-0

3. (2s,3r,4s,5r,6r)-2-[(2r,3r,4r,5s)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxy-4-[(2s,3r,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol

4. .beta.-d-glucan, (1?3)-

5. Yg30829

6. B-d-glucan-from Yeast (saccharomyces Cerevisiae)

2.3 Create Date

2013-05-17

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₂O₁₄
Molecular Weight	472.4 g/mol
XLogP3	-4.3
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	7
Exact Mass	472.17920569 g/mol
Monoisotopic Mass	472.17920569 g/mol
Topological Polar Surface Area	228 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	582
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1