Neokestose
PubChem CID: 102436
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| Compound Synonyms | Neokestose, 3688-75-3, 6G-kestotriose, Neo-Kestose, 2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol, CHEBI:175865, NS00042340, b-D-Fructofuranosyl 6-O-b-D-fructofuranosyl-a-D-glucopyranoside, 8CI, O-b-D-Fructofuranosyl-(2->6)-a-D-glucopyranosyl b-D-fructofuranoside, O-beta-D-fructofuranosyl-(1->6)-beta-D-fructofuranosyl-alpha-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 34.0 |
| Description | Isolated from aq. alcoholic extracts of oat stalks. Neokestose is found in many foods, some of which are common wheat, garden onion, cereals and cereal products, and french plantain. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Carbohydrates and carbohydrate conjugates |
| Xlogp | -5.5 |
| Superclass | Organooxygen compounds |
| Is Pains | False |
| Subclass | Glycosyl compounds |
| Molecular Formula | C18H32O16 |
| Inchi Key | HQFMTRMPFIZQJF-UHFFFAOYSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | 6G-Kestotriose, b-D-Fructofuranosyl 6-O-b-D-fructofuranosyl-a-D-glucopyranoside, 8CI, neo-Kestose, O-b-D-Fructofuranosyl-(2->6)-a-D-glucopyranosyl b-D-fructofuranoside, 6g-Kestotriose, b-D-Fructofuranosyl 6-O-b-D-fructofuranosyl-a-D-glucopyranoside, 8ci, Neokestose |
| Substituent Name | O-glycosyl compound, Disaccharide, C-glycosyl compound, Oxane, Oxolane, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Alcohol, Aliphatic heteromonocyclic compound |
| Compound Name | Neokestose |
| Kingdom | Organic compounds |
| Exact Mass | 504.169 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 504.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 504.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2 |
| Smiles | C(C1C(C(C(O1)(CO)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Oligosaccharides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all