Isomaltose
| Molecular & Flavor Profile | |
|---|---|
| Common name: | Isomaltose |
| IUPAC name: | (4S,5S)-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol |
| SMILES: | C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O |
| CAS: | 499-40-1 |
| Flavor Profile: | sweet-like |
| 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 Isomaltose
- This compound is Synthetic
Physicochemical Properties
- Molecular weight: 342.297 g/mol
- HBD count: 8
- HBA count: 11
- Number of rotatable bonds: 4
- Complexity: 382.0
- Topological Polor Surface Area: 190.0 A^2
- Monoisotopic Mass: 342.116 g/mol
- Exact Mass: 342.116 g/mol
- XlogP: -4.7
- Charge: 0 C(coulomb)
- Heavy Atom Count: 23
- Atom Stereocenter Count: 10
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count: 5
- 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/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3?,4?,5-,6-,7+,8+,9?,10?,11?,12+/m1/s1
- Volume 3D: 230.5
Nomenclature
- Common name: Isomaltose
- IUPAC name: (4S,5S)-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
- CAS numbers: 499-40-1
- SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
- InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3?,4?,5-,6-,7+,8+,9?,10?,11?,12+/m1/s1
Description
- Flavor profile: sweet-like
- Functional groups: hemiacetal, acetal, hydroxy compound, alcohol, primary alcohol, secondary alcohol, 1, 2-diol, heterocyclic compound
- Sweet classification: Sweet-like
- Bitter compound: No
Natural Occurence
- Occurrence summary: Synthetic
- Source entity count: 0
Composition
- Molecular formula: C12H22O11
- Molecular composition: C: 0.421, H: 0.065, O: 0.514
- Number of atoms: 23
ADMET Properties
- ADMET Solubility: 0.713
- ADMET Solubility Level: 5.0
- ADMET BBB Level: 4.0
- ADMET EXT Hepatotoxic: -14.3439
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 6.13183
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.999958
- ADMET Absorption Level: 3.0
- ADMET EXT PPB: -19.2874
- ADMET EXT PPB prediction: False
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 9.11214
- ADMET EXT PPB applicability mdpvalue: 0.994743
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: -4.261
- ADMET PSA 2D: 193.31400000000002
2D/3D Properties
- Number of atoms: 23
- Molecular formula: C12H22O11
- Molecular composition: C: 0.421, H: 0.065, O: 0.514
- Molecular mass: 342.116 g/mol
- Energy: 40.33 Kcal/M
- AlogP: -4.261
- LogD: -4.261
- Molecular Solubilty: 0.6459999999999999
- Number of aromatic bonds: 0
- Number of aromatic rings: 0
- Number of H acceptor: 11
- Number of H acceptor lipinski: 11
- Number of H donor: 8
- Number of H donor lipinski: 8
- Number of H bonds: 0
- Number of rings: 2
- Surface area(SA): 318.42 A^2
- Molecular SASA(Solvent accessible SA): 480.11 A^2
- Radius of gyration: 2.71633 A
- Molecular 3D SASA: 472.463 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.