GLUCOBRASSICIN (POTASSIUM SALT)

4356-52-9

MFCD16294848

C16 H19 N2 O9 S2 . K

486.561

InChI=1S/C16H20N2O9S2.K/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10;/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25);/q;+1/p-1/b18-12+;/t11-,13-,14+,15-,16+;/m1./s1

InChIKey=NSURXWDIGUNLJB-YBOYLLCLSA-M

c1ccc2c(c1)c(c[nH]2)C/C(=N\OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O.[K+]

H bond donor:5

H bond acceptor:11

XLogP3:-2.0

Bulk/Fine:F