Ketcher 03111614122D 1 1.00000 0.00000 0 20 20 0 1 0 999 V2000 17.7748 -27.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9062 -28.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6307 -28.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7885 -26.5948 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.8936 -29.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6181 -29.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4993 -27.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7496 -29.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0250 -29.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4740 -29.6885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7369 -30.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9425 -26.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9425 -25.0817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0794 -26.5689 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 16.0254 -30.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8032 -24.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6670 -25.0733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.5080 -24.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2014 -25.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2065 -25.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 1 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 1 6 0 0 5 8 1 0 0 0 5 9 1 1 0 0 6 10 1 1 0 0 8 11 1 6 0 0 6 8 1 0 0 0 4 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 9 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 17 2 0 0 0 20 17 2 0 0 0 M END > CHEBI:79316 > glucosinolic acid > A glycosinolic acid derived from glucose. Glucosinolic acids have a central C atom which is bonded via an S atom to a glucosyl group and via an N atom to a sulfonated oxime group, and which also carries a side-group. The side-chain and sulfate group have an anti stereochemical configuration across the C=N double bond. > 3 > glucosinolic acids > C7H12NO9S2R > 318.304 > 317.99535 > 0 > [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/* $$$$