Mrv2104 05272302282D 29 29 0 0 0 0 999 V2000 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4480 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2730 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.1460 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 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 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 19 28 1 0 0 0 0 M CHG 1 17 -1 M END > NP0339867 > NP-MRD > CS(=O)CCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O > InChI=1/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/p-1 > LQZALQLZOQQFGM-UHFFFAOYNA-M > C15H28NO10S3 > 478.57 > 478.088083208 > 10 > 57 > 47.46591486532043 > 1 > 4 > -1 > 0 > 2-(hydroxymethyl)-6-({8-methanesulfinyl-1-[(sulfonatooxy)imino]octyl}sulfanyl)oxane-3,4,5-triol > -3.2591483326127118 > 0 > 1 > -1 > 12.447675813619396 > -3.4995096071763894 > -0.3704640523967194 > 186.01 > 106.30030000000001 > 13 > 1 > 2-(hydroxymethyl)-6-({8-methanesulfinyl-1-[(sulfonatooxy)imino]octyl}sulfanyl)oxane-3,4,5-triol > 0 > NP0339867 > 7-methylsulfinylheptyl glucosinolate $$$$