Vacciniin
PubChem CID: 12444646
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | vacciniin, 90-75-5, Vacciniin [MI], 6-Benzoyl-D-glucose, beta-D-Glucopyranose, 6-benzoate, UNII-X76EOC769A, 6-O-benzoyl-D-glucopyranoside, X76EOC769A, [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzoate, DTXSID80877232, .BETA.-D-GLUCOPYRANOSE, 6-BENZOATE, ((2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl)methyl benzoate, beta-D-Glucopyranose 6-benzoate, SCHEMBL9245472, DTXCID601015313, Q27293627, ((2R,3S,4S,5R,6R)-3,4,5,6-Tetrahydroxytetrahydro-2H-pyran-2-yl)methyl benzoate |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Description | Vacciniin, also known as 6-O-benzoyl-D-glucopyranoside, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Vacciniin is soluble (in water) and a very weakly acidic compound (based on its pKa). Vacciniin can be found in american cranberry, which makes vacciniin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C13H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRDRXKCKIMVUHN-BZNQNGANSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 4.0 |
| Synonyms | Glucose 6-benzoate, 9CI, Vacciniin |
| Compound Name | Vacciniin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.09 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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 | -0.9871368000000003 |
| Inchi | InChI=1S/C13H16O7/c14-9-8(20-13(18)11(16)10(9)15)6-19-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2/t8-,9-,10+,11-,13-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all