1-Kestose
PubChem CID: 440080
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| Compound Synonyms | 1-Kestose, 470-69-9, 1-KESTOTRIOSE, 1F-beta-D-Fructosylsucrose, 02LN7O412C, (2R,3R,4S,5S,6R)-2-(((2S,3S,4S,5R)-2-((((2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside, (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-Fruf-(2->1)-beta-D-Fruf-(2->1)-alpha-D-Glup, Kestose, 1-, O-beta-D-fructofuranosyl-(2->1)-O-beta-D-fructofuranosyl-(2->1)-alpha-D-glucopyranoside, 12505-31-6, Frub2-1Frua2-1Glc, 2aez, 1-Kestose?, O-D-Fructosylsucrose, 1-Kestose (Standard), 1-FRUCTOSYLSUCROSE, Sucrose, O-D-fructosyl-, UNII-02LN7O412C, 1(F)-beta-D-fructosylsucrose, 1-Kestose, analytical standard, GF-2, SCHEMBL21351379, CHEBI:16885, HY-N2579R, VAWYEUIPHLMNNF-OESPXIITSA-N, 1F-(beta-D-fructofuranosyl)sucrose, HY-N2579, EINECS 207-429-4, s9109, 1F-.BETA.-D-FRUCTOSYLSUCROSE, AKOS037515274, ALPHA-D-FRUCTOFURANOSYL-ALPHA-D-FRUCTOFURANOSYL-ALPHA-D-GLUCOPYRANOSIDE, CCG-269723, OK07034, [beta-D-Fru-(2->1)]2-alpha-D-Glup, AC-35097, AS-56121, DA-49177, PD087928, J196.187J, CS-0022917, K0032, NS00073956, C03661, Q27102129, beta-D-Fru-(2->1)-beta-D-Fru-(2->1)-alpha-D-Glup, alpha-D-Glucopyranoside, beta-D-fructofuranosyl, mono-D-fructofuranoside, O-beta-D-Fructofuranosyl-(2.1)-beta-D-fructofuranosyl-alpha-D-glucopyranoside, (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol, .ALPHA.-D-GLUCOPYRANOSIDE, O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-.BETA.-D-FRUCTOFURANOSYL, GF2, GLUCOPYRANOSIDE, O-.BETA.-D-FRUCTOFURANOSYL-(2->1)-.BETA.-D-FRUCTOFURANOSYL, .ALPHA.-D- |
|---|---|
| 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(CC2(CCC3CCCC3)CCCC2)CC1 |
| Np Classifier Class | Disaccharides, Polysaccharides |
| Deep Smiles | OC[C@H]O[C@@][C@H][C@@H]5O))O))CO[C@]CO))O[C@@H][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 |
| Description | 1-kestose, also known as 1f-beta-D-fructosylsucrose or [beta-D-fru-(2->1)]2-alpha-D-glup, is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 1-kestose is soluble (in water) and a very weakly acidic compound (based on its pKa). 1-kestose can be found in a number of food items such as german camomile, nance, amaranth, and european plum, which makes 1-kestose a potential biomarker for the consumption of these food products. 1-kestose can be found primarily in prostate Tissue, as well as in human prostate tissue. Moreover, 1-kestose is found to be associated with prostate cancer. |
| Scaffold Graph Node Level | C1CCC(OC2(COC3CCCO3)CCCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -5.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O16 |
| Scaffold Graph Node Bond Level | C1CCC(OC2(COC3CCCO3)CCCO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAWYEUIPHLMNNF-OESPXIITSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.172 |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Logd | -2.897 |
| Synonyms | 1-Kestotriose, 1F-beta-D-Fructosylsucrose, 1(F)-beta-D-Fructosylsucrose, [beta-D-Fru-(2->1)]2-alpha-D-glup, beta-D-Fru-(2->1)-beta-D-fru-(2->1)-alpha-D-glup, beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside, O-beta-D-Fructofuranosyl-(2->1)-O-beta-D-fructofuranosyl-(2->1)-alpha-D-glucopyranoside, 1F-b-D-Fructosylsucrose, 1F-Β-D-fructosylsucrose, 1(F)-b-D-Fructosylsucrose, 1(F)-Β-D-fructosylsucrose, [b-D-Fru-(2->1)]2-a-D-glup, [Β-D-fru-(2->1)]2-α-D-glup, b-D-Fru-(2->1)-b-D-fru-(2->1)-a-D-glup, Β-D-fru-(2->1)-β-D-fru-(2->1)-α-D-glup, b-D-Fructofuranosyl-(2->1)-b-D-fructofuranosyl a-D-glucopyranoside, Β-D-fructofuranosyl-(2->1)-β-D-fructofuranosyl α-D-glucopyranoside, O-b-D-Fructofuranosyl-(2->1)-O-b-D-fructofuranosyl-(2->1)-a-D-glucopyranoside, O-Β-D-fructofuranosyl-(2->1)-O-β-D-fructofuranosyl-(2->1)-α-D-glucopyranoside, alpha-D-Fructofuranosyl-alpha-D-fructofuranosyl-alpha-D-glucopyranoside, beta-D-Fruf-(2->1)-beta-D-fruf-(2->1)-alpha-D-glup, DQR, Panose, 1(f)-beta-fructosyl-sucrose, 1-kestose, 1-kestotriose |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@@](C)(C)OC, C[C@](C)(OC)O[C@H](C)OC |
| Compound Name | 1-Kestose |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| 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(15(29)11(25)8(3-21)33-18)5-30-17(4-22)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)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)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 |
| Taxonomy Direct Parent | Oligosaccharides |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all