Mrv2104 05272302082D 16 15 0 0 0 0 999 V2000 -0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 0.3020 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3974 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.8414 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 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M CHG 2 13 -1 16 -1 M END > NP0339798 > NP-MRD > CSCCCCCC(O)(CC([O-])=O)C([O-])=O > InChI=1/C10H18O5S/c1-16-6-4-2-3-5-10(15,9(13)14)7-8(11)12/h15H,2-7H2,1H3,(H,11,12)(H,13,14)/p-2 > OKIIWFXZWJTTLY-UHFFFAOYNA-L > C10H16O5S > 248.29 > 248.072941949 > 5 > 32 > 25.116940572739885 > 1 > 1 > -2 > 1 > 2-hydroxy-2-[5-(methylsulfanyl)pentyl]butanedioate > 1.3770528373333333 > 0 > 0 > -2 > 5.549912927293755 > 3.863104817816462 > -4.065838733183932 > 100.49000000000001 > 82.198 > 9 > 1 > 2-hydroxy-2-[5-(methylsulfanyl)pentyl]butanedioate > 0 > NP0339798 > 2-(5'-methylthio)pentylmalate $$$$