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COCONUT Compound
RefChem:934792
CNP0203178.2 · C12H20O11 · View on COCONUT ↗
2D Structure
Identifiers
| Name | RefChem:934792 |
|---|---|
| IUPAC Name | (2S,3R,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid |
| COCONUT ID | CNP0203178.2 |
| InChIKey | YLAIFAUCSMMVDB-QGINKGDOSA-N |
| InChI | InChI=1S/C12H20O11/c1-2-3(13)4(14)7(17)12(21-2)23-8-5(15)6(16)11(20)22-9(8)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/t2-,3-,4+,5+,6+,7+,8+,9-,11-,12-/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2C(=O)O)[C@H](O)[C@H](O)[C@H]1O |
Properties
| Molecular Formula | C12H20O11 |
|---|---|
| Molecular Weight | 340.28 |
| Exact Mass | 340.10056 |
| Log P (ALogP) | -4.28 |
| TPSA | 186.37 |
| H-Bond Donors / Acceptors | 7 / 10 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.26 |
| NP-likeness | 2.18 |
Classification
| NP Pathway | Carbohydrates |
|---|---|
| NP Superclass | Saccharides |
| NP Class | Disaccharides |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Oryza sativa | as “Oryza sativa” in COCONUT |
|---|
References (1)
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.