Mrv2104 05272302302D 25 25 0 0 0 0 999 V2000 3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.0750 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 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 4 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 15 24 1 0 0 0 0 M END > NP0339871 > NP-MRD > CSCCCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NO > InChI=1/C16H31NO6S2/c1-24-9-7-5-3-2-4-6-8-12(17-22)25-16-15(21)14(20)13(19)11(10-18)23-16/h11,13-16,18-22H,2-10H2,1H3 > JXHZTRXZIXRIDX-UHFFFAOYNA-N > C16H31NO6S2 > 397.55 > 397.15928007 > 7 > 56 > 43.801932900077034 > 1 > 5 > 0 > 1 > 2-{[1-(hydroxyimino)-9-(methylsulfanyl)nonyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol > 1.454304455666667 > 0 > 1 > 0 > 12.57619316704085 > 9.681103583643289 > 0.9944169237962843 > 122.74000000000002 > 100.2745 > 12 > 1 > 2-{[1-(hydroxyimino)-9-(methylsulfanyl)nonyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > NP0339871 > 8-methylthiooctyldesulfoglucosinolate $$$$