Mrv2104 05272302222D 21 21 0 0 0 0 999 V2000 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 4 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 11 20 1 0 0 0 0 M END > NP0339848 > NP-MRD > CSCCCCC(SC1OC(CO)C(O)C(O)C1O)=NO > InChI=1/C12H23NO6S2/c1-20-5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)19-12/h7,9-12,14-18H,2-6H2,1H3 > WILLOUKDISBKTQ-UHFFFAOYNA-N > C12H23NO6S2 > 341.44 > 341.096679813 > 7 > 44 > 35.23125616650601 > 1 > 5 > 0 > 1 > 2-{[1-(hydroxyimino)-5-(methylsulfanyl)pentyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol > -0.32397020433333307 > 0 > 1 > 0 > 12.57614934261279 > 9.648940407859007 > 0.8873992544393889 > 122.74000000000002 > 81.8705 > 8 > 1 > 2-{[1-(hydroxyimino)-5-(methylsulfanyl)pentyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > NP0339848 > 4-methylthiobutyldesulfoglucosinolate $$$$