(1R,2S,4R,5S)-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
PubChem CID: 11370367
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 110107-23-8, (1R,2S,4R,5S)-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol, SCHEMBL1149739, 2-O-(beta-L-Arabinopyranosyl)-myoinositol, (1S,2R,4S,5R)-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 21.0 |
| Description | 2-o-(beta-l-arabinopyranosyl)-myoinositol is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 2-o-(beta-l-arabinopyranosyl)-myoinositol is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-o-(beta-l-arabinopyranosyl)-myoinositol can be found in tea, which makes 2-o-(beta-l-arabinopyranosyl)-myoinositol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,4R,5S)-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -5.2 |
| Is Pains | False |
| Molecular Formula | C11H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTUXXEBTGKCWOB-MKZOOWDRSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1R,2S,4R,5S)-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.106 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 312.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 312.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.9658198000000002 |
| Inchi | InChI=1S/C11H20O10/c12-2-1-20-11(9(19)3(2)13)21-10-7(17)5(15)4(14)6(16)8(10)18/h2-19H,1H2/t2-,3-,4?,5-,6+,7+,8-,9+,10?,11+/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all