HMDB0039899 RDKit 3D 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] 103108 0 0 0 0 0 0 0 0999 V2000 10.0532 6.0732 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2436 5.5126 1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1086 4.1792 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8466 3.6353 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6851 2.3224 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4400 1.6348 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1644 0.3799 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -0.1668 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 0.7893 1.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3977 -1.4340 0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 -1.6291 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 -1.1384 2.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0534 -1.8080 3.3559 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5152 -2.9923 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 -3.0144 0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 -1.8060 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -1.7759 -0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -1.8168 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -0.5877 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -0.5739 -0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 -0.6778 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -0.8284 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6323 -0.9724 2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 -0.9623 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4002 -0.8276 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 -0.6767 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8786 -0.5357 -2.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9130 -1.2677 1.7515 N 0 0 0 0 0 4 0 0 0 0 0 0 -7.0210 -0.8107 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2535 0.0394 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5168 0.3370 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7210 1.2438 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7582 0.9666 -2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0083 1.8003 -3.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0021 1.4168 -4.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2778 2.9066 -3.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6202 -0.0450 -1.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9456 -0.2498 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6534 -1.5207 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3676 -2.6269 -0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7938 -1.4757 0.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6754 -0.2624 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4928 -2.0548 2.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4369 -2.2521 3.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0005 -2.3512 5.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8202 -2.3546 3.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2973 -1.1997 3.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 0.5342 -1.6321 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 0.4994 -2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 1.6188 -2.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 1.7823 -4.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -0.7486 -3.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -0.8692 -4.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 -2.0330 -2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 -3.1016 -2.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 -0.8475 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 -0.5317 -0.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7536 1.8057 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9983 2.3368 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1425 3.6739 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4275 4.2313 -0.0674 O 0 0 0 0 0 1 0 0 0 0 0 0 10.1788 7.1724 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7992 5.6141 2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2180 6.0010 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0408 4.0776 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6086 2.3127 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9803 -0.2641 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0665 -1.4166 3.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2449 -0.0730 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -1.2061 3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.8163 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 -3.0829 2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -2.1283 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 -2.5849 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -0.8478 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 -0.8101 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -0.8197 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 -0.5139 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9515 -1.1640 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5018 0.5409 -0.3070 H 0 0 0 0 0 0 0 0 0 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-0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6206 0.7574 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8474 1.9776 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 24 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 34 36 1 0 33 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 38 42 1 0 28 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 43 47 1 0 19 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 16 56 1 0 56 57 1 0 5 58 2 0 58 59 1 0 59 60 2 0 60 61 1 0 60 3 1 0 56 11 1 0 54 18 1 0 26 21 1 0 42 31 1 0 47 23 1 0 1 62 1 0 1 63 1 0 1 64 1 0 4 65 1 0 6 66 1 0 7 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 16 73 1 0 18 74 1 0 19 75 1 0 22 76 1 0 25 77 1 0 27 78 1 0 29 79 1 0 30 80 1 0 32 81 1 0 36 82 1 0 37 83 1 0 38 84 1 0 41 85 1 0 42 86 1 0 42 87 1 0 43 88 1 0 46 89 1 0 47 90 1 0 47 91 1 0 49 92 1 0 50 93 1 0 50 94 1 0 51 95 1 0 52 96 1 0 53 97 1 0 54 98 1 0 55 99 1 0 56100 1 0 57101 1 0 58102 1 0 59103 1 0 M CHG 2 28 1 61 -1 M END