Benzoyl-beta-D-glucoside
PubChem CID: 12314096
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| Compound Synonyms | periplanetin, Benzoyl-beta-D-glucoside, Benzoyl beta-D-glucopyranoside, 21056-52-0, benzoyl-beta-D-glucopyranose, (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl benzoate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate, NSC-231872, benzoyl-beta-glucoside, benzoate beta-D-glucose ester, phenylformic acid glucose ester, U2X7G335QH, SCHEMBL10524702, beta-D-glucopyranose, 1-benzoate, DTXSID40943366, 1-O-Benzoyl-beta-D-glucopyranose, CHEBI:141410, benzoic acid beta-D- glucose ester, BENZOYL .BETA.-D-GLUCOSIDE, AKOS040762851, HY-W415953, .BETA.-D-GLUCOPYRANOSYL BENZOATE, NCGC00385680-01, DA-66585, benzenecarboxylic acid beta-D-glucose ester, CS-0535859, NS00066846, Q4890806, BENZOIC ACID 1-O-.BETA.-D-GLUCOPYRANOSYL ESTER, NCGC00385680-01_C13H16O7_1-O-Benzoyl-beta-D-glucopyranose |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C13H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LVFCLUMIBMHAFL-HMUNZLOLSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -1.343 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.141 |
| Compound Name | Benzoyl-beta-D-glucoside |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1761367999999999 |
| Inchi | InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Lycaonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Albizia Gummifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hypericum Sikokumontanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ostryopsis Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Osyris Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Polymnia Uvedalia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all