HMDB0037028 RDKit 3D Deoxyloganic acid 49 51 0 0 0 0 0 0 0 0999 V2000 2.3965 -1.1154 2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 0.0271 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 1.0697 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 1.1854 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 0.0694 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 0.6073 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 1.0949 -3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1614 1.0247 -2.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 1.6255 -4.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 0.6779 -2.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 0.2344 -2.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 -0.1649 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 0.7054 -0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 0.2841 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 1.0645 -0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 0.3332 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 -0.3607 -1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 -1.2633 -1.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 -0.6688 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 -0.8793 1.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 0.0347 2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3639 -0.7079 3.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6318 0.1456 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 -1.0640 2.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 -0.4384 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -2.0219 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 -1.2309 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -0.8204 3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 0.5209 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9368 0.7325 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 2.0506 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 1.1419 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4215 2.1905 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 -0.7124 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 2.4016 -4.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 1.1053 -3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 -1.1038 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 -0.7370 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 1.0330 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0375 0.3461 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 -0.9487 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 -2.1097 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 -1.6257 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4587 -1.4983 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5569 1.0663 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 -1.3101 3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2725 0.9796 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -1.4019 2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 -1.5685 -0.1943 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 2 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 12 25 1 0 25 2 1 0 25 5 1 0 23 14 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 5 34 1 0 9 35 1 0 10 36 1 0 12 37 1 0 14 38 1 0 16 39 1 0 17 40 1 0 17 41 1 0 18 42 1 0 19 43 1 0 20 44 1 0 21 45 1 0 22 46 1 0 23 47 1 0 24 48 1 0 25 49 1 0 M END