6-Kestose
PubChem CID: 9914062
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| Compound Synonyms | 6-Kestose, 6-kestotriose, Kestose, 562-68-5, (Fruf)2 (Glc)1, G7AZF7CGY8, UNII-G7AZF7CGY8, CHEBI:64833, EINECS 209-232-9, Beta-D-Fructofuranosyl-(2->6)-Beta-D-Fructofuranosyl Alpha-D-Glucopyranoside, O-beta-D-Fructofuranosyl-(2.6)-beta-D-fructofuranosyl-alpha-D-glucopyranoside, .ALPHA.-D-GLUCOPYRANOSIDE, O-.BETA.-D-FRUCTOFURANOSYL-(2->6)-.BETA.-D-FRUCTOFURANOSYL, GLUCOPYRANOSIDE, O-.BETA.-D-FRUCTOFURANOSYL-(2->6)-.BETA.-D-FRUCTOFURANOSYL, O-beta-D-fructofuranosyl-(2-6)-beta-D-fructofuranosyl-(2-1)-alpha-D-glucopyranoside, GLUCOPYRANOSIDE, O-.BETA.-D-FRUCTOFURANOSYL-(2->6)-.BETA.-D-FRUCTOFURANOSYL, .ALPHA.-D-, (2R,3R,4S,5S,6R)-2-((2S,3S,4S,5R)-5-(((2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl)oxymethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Kestose, 6-, DTXSID501318661, Q27133478, AAE9A8CC-2223-4E2E-84C7-100A261F8834, ALPHA-D-GLUCOPYRANOSIDE, O-BETA-D-FRUCTOFURANOSYL-(2->6)-BETA-D-FRUCTOFURANOSYL, GLUCOPYRANOSIDE, O-BETA-D-FRUCTOFURANOSYL-(2->6)-BETA-D-FRUCTOFURANOSYL, GLUCOPYRANOSIDE, O-BETA-D-FRUCTOFURANOSYL-(2->6)-BETA-D-FRUCTOFURANOSYL, ALPHA-D-, O-beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl-alpha-D-glucopyranoside, (2R,3R,4S,5S,6R)-2-(((2S,3S,4S,5R)-5-((((2R,3S,4S,5R)-3,4-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, 209-232-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CCC3CCCC3)C2)CC1 |
| Np Classifier Class | Disaccharides, Polysaccharides |
| Deep Smiles | OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCC(COC3CCCO3)O2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O16 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(COC3CCCO3)O2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODEHMIGXGLNAKK-OESPXIITSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.185 |
| Rotatable Bond Count | 9.0 |
| Logd | -2.838 |
| Synonyms | 6-kestose |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@@](C)(C)OC, C[C@](C)(OC)O[C@H](C)OC |
| Compound Name | 6-Kestose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 504.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | 1.1166843999999998 |
| Inchi | InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)CO)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Coreanum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
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