77154-70-2 , 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl O-b-D-galactopyranosyl-b-D-glucopyranosiduronic acid

77154-70-2 , 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl O-b-D-galactopyranosyl-b-D-glucopyranosiduronic acid
Cas:77154-70-2
C27H28O18 / 640.50

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl O-b-D-galactopyranosyl-b-D-glucopyranosiduronic acid

CAS Number	77154-70-2
Product Name	beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl O-beta-D-galactopyranosyl-
IUPAC Name	(7-hydroxy-4-oxochromen-3-yl) (2S,3S,4S,5R,6R)-5-(3,4-dihydroxyphenyl)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
Molecular Formula	C27H28O18
Molecular Weight	640.5 g/mol
InChI	InChI=1S/C27H28O18/c28-7-15-18(33)19(34)20(35)23(42-15)44-25-26(39,9-1-4-12(30)13(31)5-9)21(36)22(37)27(40,45-25)24(38)43-16-8-41-14-6-10(29)2-3-11(14)17(16)32/h1-6,8,15,18-23,25,28-31,33-37,39-40H,7H2/t15-,18+,19+,20-,21+,22+,23+,25-,26-,27+/m1/s1
InChI Key	GYYXDIJLARMBGR-VWALGMAWSA-N
SMILES	C1=CC(=C(C=C1C2(C(C(C(OC2OC3C(C(C(C(O3)CO)O)O)O)(C(=O)OC4=COC5=C(C4=O)C=CC(=C5)O)O)O)O)O)O)O
Canonical SMILES	C1=CC(=C(C=C1C2(C(C(C(OC2OC3C(C(C(C(O3)CO)O)O)O)(C(=O)OC4=COC5=C(C4=O)C=CC(=C5)O)O)O)O)O)O)O
Isomeric SMILES	C1=CC(=C(C=C1[C@]2([C@H]([C@@H]([C@](O[C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)(C(=O)OC4=COC5=C(C4=O)C=CC(=C5)O)O)O)O)O)O)O