2-(Hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
PubChem CID: 69086659
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL4545342, SCHEMBL15358913 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | SIMPNXWTAVEOTO-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 5.0 |
| Synonyms | Glucovanillyl alcohol, Vanilloloside |
| Heavy Atom Count | 22.0 |
| Compound Name | 2-(Hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol |
| Description | Isolated from unripe vanilla pods. Vanilloloside is found in herbs and spices. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.116 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 316.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -0.4570153818181817 |
| Inchi | InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O |
| Xlogp | -1.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C14H20O8 |
- 1. Outgoing r'ship
FOUND_INto/from Cremastra Appendiculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients