5894-59-7 , Digalacturonic acid

5894-59-7 , Digalacturonic acid
C12H18O13 / 370.26

Digalacturonic acid

4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid, also known as digalacturonic acid or sodium digalacturonate, belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. 4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid is soluble (in water) and a moderately acidic compound (based on its pKa).

CAS Number	5894-59-7
Product Name	Digalacturonate
IUPAC Name	6-(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Formula	C12H18O13
Molecular Weight	370.26 g/mol
InChI	InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)
InChI Key	IGSYEZFZPOZFNC-LKIWRGPLSA-N
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)O)O)O)C(=O)O)O)O
Synonyms	digalacturonate, digalacturonic acid, digalacturonic acid, (D,alpha-D)-isomer, O-(alpha-D-galactopyranosyluronic acid)-(1-4)-alpha-D-galactopyranuronic acid, sodium digalacturonate
Canonical SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)O)O)O)C(=O)O)O)O
Isomeric SMILES	[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O