14200-76-1, 6-O-苯甲酰基-D-葡萄糖, CAS:14200-76-1

14200-76-1, 6-O-Benzoyl-D-glucose,
6-O-苯甲酰基-D-葡萄糖,
CAS:14200-76-1
C13H16O7 / 284.26

6-O-Benzoyl-D-glucose，6-O-苯甲酰基-D-葡萄糖

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