HMDB0304241 RDKit 3D 7-methylsulfinylheptyl glucosinolate 57 57 0 0 0 0 0 0 0 0999 V2000 6.6552 2.3986 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8965 2.1321 0.7198 S 0 0 0 0 0 4 0 0 0 0 0 0 4.1394 2.6995 -0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 0.4442 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9442 -0.4739 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 -1.8849 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 -2.3437 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 -2.3170 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0063 -1.1093 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -0.0311 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 -0.4327 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 -1.6056 -0.7099 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 -2.1321 -0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8356 -3.8221 -0.1375 S 0 0 0 0 0 6 0 0 0 0 0 0 -3.2389 -4.1229 0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -4.3482 0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 -4.6069 -1.5665 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.9893 0.8511 0.3613 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 0.2187 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 -0.0539 -0.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1619 0.8968 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5830 0.3803 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2100 -0.0610 0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1875 2.2278 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3815 2.8663 -0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 2.1173 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4130 1.7427 1.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 1.1164 2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 1.8328 2.5542 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8577 2.7293 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9516 3.2036 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2573 1.5088 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 0.3485 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0356 0.1903 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 -0.0383 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 -0.3213 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.1918 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2206 -2.4979 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -3.4372 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 -1.8592 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -2.9272 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 -3.0668 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -1.4463 -2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -0.6410 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 0.7075 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 0.5598 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3389 -0.7587 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7617 1.0970 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1038 1.2471 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4544 -0.4718 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1837 0.1376 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 2.8635 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4473 3.7221 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9688 3.1421 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0828 2.4325 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 0.5327 2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 2.6560 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 11 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 19 1 0 1 30 1 0 1 31 1 0 1 32 1 0 4 33 1 0 4 34 1 0 5 35 1 0 5 36 1 0 6 37 1 0 6 38 1 0 7 39 1 0 7 40 1 0 8 41 1 0 8 42 1 0 9 43 1 0 9 44 1 0 10 45 1 0 10 46 1 0 19 47 1 0 21 48 1 0 22 49 1 0 22 50 1 0 23 51 1 0 24 52 1 0 25 53 1 0 26 54 1 0 27 55 1 0 28 56 1 0 29 57 1 0 M CHG 1 17 -1 M END