Mrv2104 05272302282D 24 24 0 0 0 0 999 V2000 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 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 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 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -7.8375 0.0000 O 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 O 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 9.2881 -7.8375 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 2 0 0 0 0 11 12 1 4 0 0 0 10 13 1 0 0 0 0 13 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 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 14 23 1 0 0 0 0 M END > NP0339868 > NP-MRD > CSCCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NO > InChI=1/C15H29NO6S2/c1-23-8-6-4-2-3-5-7-11(16-21)24-15-14(20)13(19)12(18)10(9-17)22-15/h10,12-15,17-21H,2-9H2,1H3 > HRWHFIDSPSFJJQ-UHFFFAOYNA-N > C15H29NO6S2 > 383.52 > 383.143630006 > 7 > 53 > 41.82009821460292 > 1 > 5 > 0 > 1 > 2-{[1-(hydroxyimino)-8-(methylsulfanyl)octyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol > 1.0097357906666675 > 0 > 1 > 0 > 12.576216981871672 > 9.697641043275016 > 0.904325185254901 > 122.74000000000002 > 95.67350000000003 > 11 > 1 > 2-{[1-(hydroxyimino)-8-(methylsulfanyl)octyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > NP0339868 > 7-methylthioheptyldesulfoglucosinolate $$$$