beta-Glucan
| Molecular & Flavor Profile | |
|---|---|
| Common name: | beta-Glucan |
| IUPAC name: | (2S,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES: | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O |
| CAS: | 9041-22-9, 9012-72-0 |
| Flavor Profile: | sweet |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | hemiacetal, acetal, hydroxy compound, alcohol, primary alcohol, secondary alcohol, 1, 2-diol, heterocyclic compound |
Entities that contain beta-Glucan
- Origin of this compound is unknown
Physicochemical Properties
- Molecular weight: 504.438 g/mol
- HBD count: 11
- HBA count: 16
- Number of rotatable bonds: 7
- Complexity: 641.0
- Topological Polor Surface Area: 269.0 A^2
- Monoisotopic Mass: 504.169 g/mol
- Exact Mass: 504.169 g/mol
- XlogP: -6.9
- Charge: 0 C(coulomb)
- Heavy Atom Count: 34
- Atom Stereocenter Count: 15
- Defined Atom Stereocenter Count: 13
- Undefined Atom Stereocenter Count: 2
- Bond Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14?,15?,16+,17+,18+/m1/s1
- Volume 3D: 337.9
Nomenclature
- Common name: beta-Glucan
- IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- CAS numbers: 9041-22-9, 9012-72-0
- SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
- InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14?,15?,16+,17+,18+/m1/s1
Description
- Flavor profile: sweet
- Functional groups: hemiacetal, acetal, hydroxy compound, alcohol, primary alcohol, secondary alcohol, 1, 2-diol, heterocyclic compound
- Sweet classification: Sweet
- Bitter compound: No
Natural Occurence
- Occurrence summary: No curated occurrence record
- Source entity count: 0
Composition
- Molecular formula: C18H32O16
- Molecular composition: C: 0.429, H: 0.064, O: 0.507
- Number of atoms: 34
ADMET Properties
- ADMET Solubility: -2.7089999999999996
- ADMET Solubility Level: 3.0
- ADMET BBB Level: 4.0
- ADMET EXT Hepatotoxic: -14.7863
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 7.75713
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.938185
- ADMET Absorption Level: 3.0
- ADMET EXT PPB: -31.9268
- ADMET EXT PPB prediction: False
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 10.2939
- ADMET EXT PPB applicability mdpvalue: 0.817854
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: -6.007999999999999
- ADMET PSA 2D: 273.621
2D/3D Properties
- Number of atoms: 34
- Molecular formula: C18H32O16
- Molecular composition: C: 0.429, H: 0.064, O: 0.507
- Molecular mass: 504.16900000000004 g/mol
- Energy: 40.73 Kcal/M
- AlogP: -6.007999999999999
- LogD: -6.007999999999999
- Molecular Solubilty: 0.98
- Number of aromatic bonds: 0
- Number of aromatic rings: 0
- Number of H acceptor: 16
- Number of H acceptor lipinski: 16
- Number of H donor: 11
- Number of H donor lipinski: 11
- Number of H bonds: 0
- Number of rings: 3
- Surface area(SA): 462.56 A^2
- Molecular SASA(Solvent accessible SA): 644.359 A^2
- Radius of gyration: 3.5381099999999996 A
- Molecular 3D SASA: 613.8580000000001 A^2
Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.