HMDB0304052 RDKit 3D 2-(5'-methylthio)pentylmalate 32 31 0 0 0 0 0 0 0 0999 V2000 3.6955 1.8402 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 0.3329 -1.1643 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -1.1409 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -1.1137 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 -1.0956 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 -1.0676 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 0.1526 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 0.2454 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3322 1.4542 1.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 0.3047 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 1.4755 -1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 2.3190 -0.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7643 1.6518 -2.4455 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5841 -0.8412 1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -0.5347 2.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -2.1653 1.2986 O 0 0 0 0 0 1 0 0 0 0 0 0 2.6603 1.9439 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 2.6754 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 1.6956 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -2.0057 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 -1.2572 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 -1.9843 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -0.1788 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 -0.2537 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 -2.0310 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 -0.9930 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 -1.9814 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 0.1230 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 1.0756 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 1.6211 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 -0.5877 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2225 0.3209 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 8 14 1 0 14 15 2 0 14 16 1 0 1 17 1 0 1 18 1 0 1 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 5 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 7 28 1 0 7 29 1 0 9 30 1 0 10 31 1 0 10 32 1 0 M CHG 2 13 -1 16 -1 M END