Mrv2104 05272302132D 15 14 0 0 0 0 999 V2000 2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.5559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5704 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 0.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 0.9059 0.0000 O 0 5 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 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M CHG 2 12 -1 15 -1 M END > NP0339816 > NP-MRD > CSCCCCC(C(O)C([O-])=O)C([O-])=O > InChI=1/C9H16O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)/p-2 > ZIZLDVKLMYVMNX-UHFFFAOYNA-L > C9H14O5S > 234.27 > 234.057291885 > 5 > 29 > 23.14886163890934 > 1 > 1 > -2 > 1 > 2-hydroxy-3-[4-(methylsulfanyl)butyl]butanedioate > 0.9647508346666666 > 0 > 0 > -2 > 5.646846721576889 > 3.834966500894122 > -4.012150089133024 > 100.49000000000001 > 77.5352 > 8 > 1 > 2-hydroxy-3-[4-(methylsulfanyl)butyl]butanedioate > 0 > NP0339816 > 3-(4'-methylthio)butylmalate $$$$