HMDB0037052 RDKit 3D Betanidin 5-[E-feruloyl-(->5)-apiosyl-(1->2)-glucoside] 103108 0 0 0 0 0 0 0 0999 V2000 11.9837 1.9125 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6130 0.8424 -0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3230 0.5040 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2535 1.2336 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 0.9137 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 1.6552 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9011 2.7142 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6877 3.4102 -1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 4.4401 -2.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 2.9961 -1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 3.6035 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 2.8965 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 3.5992 -1.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 2.6433 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 1.4590 0.3907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 0.6337 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 -0.2453 -0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 -1.5522 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7531 -2.2356 -1.0120 C 0 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0 -11.2581 3.2398 1.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6761 1.6237 2.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3848 1.4053 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0338 -3.0593 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0143 -2.9610 2.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3073 -1.8599 2.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6624 -4.1049 2.8095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -3.2390 1.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 -3.4395 -1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 -4.0413 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 -5.5467 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 -5.7689 -2.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 -3.7918 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -4.5850 1.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 -2.3075 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 -2.2551 1.7066 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 1.4962 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 1.3735 -2.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7682 -0.1798 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8220 -0.9182 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1093 -0.5745 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1995 -1.2965 1.5944 O 0 0 0 0 0 1 0 0 0 0 0 0 11.8280 1.6057 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0786 2.1194 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3753 2.8081 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4916 2.0560 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 1.3235 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8584 3.0850 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 3.6590 -2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 4.6349 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 3.4397 -2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 2.3525 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 3.4588 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 0.0987 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 -1.7178 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 -1.5820 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 -3.4689 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 -0.5522 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 -0.5343 -2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6151 -0.8444 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1679 0.8144 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6375 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0 0 0 0 0 0 6.7635 -0.4599 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6631 -1.7661 2.0720 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 12 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 12 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 11 68 1 0 11 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