benzyl 2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID: 636610
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| Compound Synonyms | 403857-21-6, benzyl 2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate, Benzyl 2-hydroxy-6-(beta-glucosyloxy)benzoate, benzoic acid, 2-(beta-D-glucopyranosyloxy)-6-hydroxy-, phenylmethyl ester, CHEMBL3092661, DTXSID201199565, AKOS040762840, CS-0999860, Benzyl 2-hydroxy-6-(??-glucosyloxy)benzoate, Phenylmethyl 2-(, A-D-glucopyranosyloxy)-6-hydroxybenzoate, Phenylmethyl 2-(I(2)-D-glucopyranosyloxy)-6-hydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | benzyl 2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTFARABJCNHOHO-UVNCQSPWSA-N |
| Fcsp3 | 0.35 |
| Logs | -2.528 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.126 |
| Compound Name | benzyl 2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8275062965517237 |
| Inchi | InChI=1S/C20H22O9/c21-9-14-16(23)17(24)18(25)20(29-14)28-13-8-4-7-12(22)15(13)19(26)27-10-11-5-2-1-3-6-11/h1-8,14,16-18,20-25H,9-10H2/t14-,16-,17+,18-,20-/m1/s1 |
| Smiles | C1=CC=C(C=C1)COC(=O)C2=C(C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all