D-Vacciniin belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. D-Vacciniin exists as a solid, soluble (in water), and a very weakly acidic compound (based on its pKa). Outside of the human body, D-vacciniin can be found in fruits. This makes D-vacciniin a potential biomarker for the consumption of this food product.
| CAS Number | 14200-76-1 |
| Product Name | D-Glucose, 6-benzoate |
| IUPAC Name | [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] benzoate |
| Molecular Formula | C13H16O7 |
| Molecular Weight | 284.26 g/mol |
| InChI | InChI=1S/C13H16O7/c14-6-9(15)11(17)12(18)10(16)7-20-13(19)8-4-2-1-3-5-8/h1-6,9-12,15-18H,7H2/t9-,10+,11+,12+/m0/s1 |
| InChI Key | MRDRXKCKIMVUHN-HMUNZLOLSA-N |
| SMILES | C1=CC=C(C=C1)C(=O)OCC(C(C(C(C=O)O)O)O)O |
| Canonical SMILES | C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)O)O)O)O |
| Isomeric 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 |
| Size | 1 G, 100 MG, 5 G, Other |
|---|
IUPAC:Gal(b1-3)GlcNAc(b1-3)Gal(b1-3)GlcNAc(b1-3)Gal(b1-4)Glc, G62097SF
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