Catalog Number:
AG002C25
Chemical Name:
β-D-Glucopyranosiduronic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl, trihydrate (9CI)
CAS Number:
199329-67-4
Molecular Formula:
C16H22O12
Molecular Weight:
406.3387
MDL Number:
MFCD00036772
IUPAC Name:
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid;trihydrate
InChI:
InChI=1S/C16H16O9.3H2O/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22;;;/h2-5,11-14,16,18-20H,1H3,(H,21,22);3*1H2/t11-,12-,13+,14-,16+;;;/m0.../s1
InChI Key:
AVICSHUHPWFQAR-ACCVXZKWSA-N
SMILES:
OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O)O)O.O.O.O
