Mrv2104 05272302142D 18 17 0 0 0 0 999 V2000 5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 3.5724 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0454 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7599 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4743 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1888 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9033 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6177 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6177 4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3322 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0467 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3322 2.7474 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.9033 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6177 2.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1888 2.3349 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 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M CHG 2 15 -1 18 -1 M END > NP0339819 > NP-MRD > CSCCCCCCCC(C(O)C([O-])=O)C([O-])=O > InChI=1/C12H22O5S/c1-18-8-6-4-2-3-5-7-9(11(14)15)10(13)12(16)17/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)/p-2 > SXLJFGXGVBWOOB-UHFFFAOYNA-L > C12H20O5S > 276.35 > 276.104242078 > 5 > 38 > 29.503825701993982 > 1 > 1 > -2 > 1 > 2-hydroxy-3-[7-(methylsulfanyl)heptyl]butanedioate > 2.2984568296666668 > 0 > 0 > -2 > 5.710452008465984 > 3.8198189876393522 > -4.012149840583401 > 100.49000000000001 > 91.3382 > 11 > 1 > 2-hydroxy-3-[7-(methylsulfanyl)heptyl]butanedioate > 0 > NP0339819 > 3-(7'-methylthio)heptylmalate $$$$