HMDB0037765 RDKit 3D (S)-3-Mercaptohexyl butyrate 33 32 0 0 0 0 0 0 0 0999 V2000 5.6490 0.1280 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 0.2753 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.7115 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0747 -0.4574 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 -0.9336 -1.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 0.3032 0.2815 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 0.6053 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 -0.6360 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.3168 -1.4754 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0362 -1.8875 -1.8263 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0937 0.6329 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 0.0451 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 0.9690 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6732 -0.7216 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4550 0.0080 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9453 1.0447 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4222 0.1960 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 1.3233 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -0.5433 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 -1.7591 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 1.2014 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 1.2234 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -1.3473 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 -1.1947 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 0.1324 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 -2.5568 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0002 0.8810 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 1.5932 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5518 -0.1061 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0136 -0.9134 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 0.7263 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 0.7674 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 2.0293 1.1595 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 8 24 1 0 9 25 1 6 10 26 1 0 11 27 1 0 11 28 1 0 12 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 13 33 1 0 M END