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Also known as: Galactomannoglycan, Carob galactomannan, 11078-30-1, (2r,3r,4s,5r,6s)-2-(hydroxymethyl)-6-[[(2r,3s,4r,5s,6r)-4,5,6-trihydroxy-3-[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol, C00883, Ac1l975n

Molecular Formula

C₁₈H₃₂O₁₆

Molecular Weight

504.4 g/mol

InChI Key

OMDQUFIYNPYJFM-XKDAHURESA-N

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}oxane-3,4,5-triol is a natural product found in Astragalus lehmannianus, Umbilicaria esculenta, and other organisms with data available.

1 2D Structure

Galactomannan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11-,12+,13-,14+,15-,16-,17+,18+/m1/s1

2.1.3 InChI Key

OMDQUFIYNPYJFM-XKDAHURESA-N

2.1.4 Canonical SMILES

C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)O)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Beta-d-mannopyranosyl-(1->4) With Alpha-d-galactopyranosyl Branch Through (1->6) Linkage

2. D-galacto-d-mannan, Phosphate

3. Davanat

4. Galactomannan C

5. Galactomannan Type I

6. Galactomannan Type Ii

7. Galactomannan, Phosphate

8. Gm-ct-01

9. Peptidophosphogalactomannan

10. Phosphogalactomannan

2.2.2 Depositor-Supplied Synonyms

1. Galactomannoglycan

2. Carob Galactomannan

3. 11078-30-1

4. (2r,3r,4s,5r,6s)-2-(hydroxymethyl)-6-[[(2r,3s,4r,5s,6r)-4,5,6-trihydroxy-3-[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

5. C00883

6. Ac1l975n

7. D-galacto-d-mannane

8. Schembl19799345

9. Chebi:27680

10. Zinc8216558

11. W-200825

12. 6-o-alpha-d-galactopyranosyl-4-o-beta-d-mannopyranosyl-beta-d-mannopyranose

13. Wurcs=2.0/2,3,2/[a1122h-1b_1-5][a2112h-1a_1-5]/1-1-2/a4-b1_a6-c1

14. (2r,3r,4s,5r,6s)-2-(hydroxymethyl)-6-[[(2r,3s,4r,5s,6r)-4,5,6-trihydroxy-3-[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₂O₁₆
Molecular Weight	504.4 g/mol
XLogP3	-6.3
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	7
Exact Mass	504.16903493 g/mol
Monoisotopic Mass	504.16903493 g/mol
Topological Polar Surface Area	269 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	641
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1