HMDB0029245 RDKit 3D Cyanidin 3-O-(2"-xylosyl-6"-(6"'-sinapoyl-glucosyl)-galactoside) 116122 0 0 0 0 0 0 0 0999 V2000 12.3665 2.9929 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8248 1.9016 -0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0684 0.7605 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8099 0.6358 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0809 -0.5135 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7687 -0.6049 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9549 -1.6347 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -1.6244 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 -2.6212 0.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2097 -0.5345 1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 -0.3983 1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 -0.5012 0.8999 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7014 -0.3383 1.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 0.2335 1.1907 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7510 0.4629 2.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 -0.2313 2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 0.1674 1.3059 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5717 -0.5428 1.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 -0.2213 0.3879 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4592 -1.1108 0.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0307 -1.7805 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5515 -1.5801 -1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0987 -2.2338 -3.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6787 -2.0837 -4.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 -1.2304 -4.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 -2.7792 -5.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 -3.6359 -5.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 -4.3398 -6.1775 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7432 -3.7919 -3.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -3.1005 -2.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5626 -3.2612 -1.5609 O 0 0 0 0 0 3 0 0 0 0 0 0 -6.0851 -2.6684 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6644 -2.9556 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2287 -2.5192 2.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8937 -2.8460 3.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0195 -3.6258 3.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6860 -3.9537 4.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4873 -4.0842 1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6183 -4.8647 1.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8142 -3.7482 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 1.2257 0.6294 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7944 1.5204 -0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1066 1.7389 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4408 2.8988 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8590 2.9009 2.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8423 4.2241 2.4449 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6848 4.4375 3.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7516 5.0994 1.2486 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6499 6.1678 1.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2958 4.2393 0.1363 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3785 4.1727 -0.9187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 2.0933 0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9596 3.4307 0.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 1.6299 1.6016 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2522 1.6239 2.8912 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 1.4631 0.3772 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0586 1.4324 -0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 1.7681 0.0612 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7537 2.4787 1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 0.5072 -0.1794 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6081 -0.0034 -1.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6034 -1.5375 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8620 -1.4346 -1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3710 -2.4986 -2.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5943 -3.6628 -2.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5911 -0.2921 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8600 -0.1825 -2.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6340 3.6290 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0051 2.6902 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2760 3.6304 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3774 1.4546 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3850 0.2286 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2579 -2.4891 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 0.6149 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8422 -1.1056 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 -1.5349 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 -0.5205 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 0.0964 3.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.3382 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 0.0179 0.3104 H 0 0 0 0 0 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-5.8303 4.4592 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 2.0293 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 3.9495 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 2.2939 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9258 2.3560 3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 2.3545 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 2.1086 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 2.3837 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 3.4326 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 0.7813 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 0.7006 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0378 -2.4721 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3148 -4.1423 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6983 -3.5099 -3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2381 -4.4027 -3.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2348 -0.9427 -2.8434 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 13 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 24 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 2 0 19 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 41 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 14 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 5 62 2 0 62 63 1 0 63 64 1 0 64 65 1 0 63 66 2 0 66 67 1 0 66 3 1 0 60 12 1 0 54 17 1 0 32 21 1 0 40 33 1 0 50 44 1 0 30 23 1 0 1 68 1 0 1 69 1 0 1 70 1 0 4 71 1 0 6 72 1 0 7 73 1 0 11 74 1 0 11 75 1 0 12 76 1 6 14 77 1 6 16 78 1 0 16 79 1 0 17 80 1 6 19 81 1 6 22 82 1 0 25 83 1 0 26 84 1 0 28 85 1 0 29 86 1 0 34 87 1 0 35 88 1 0 37 89 1 0 39 90 1 0 40 91 1 0 41 92 1 1 43 93 1 0 43 94 1 0 44 95 1 0 46 96 1 1 47 97 1 0 48 98 1 6 49 99 1 0 50100 1 6 51101 1 0 52102 1 6 53103 1 0 54104 1 1 55105 1 0 56106 1 1 57107 1 0 58108 1 6 59109 1 0 60110 1 6 61111 1 0 62112 1 0 65113 1 0 65114 1 0 65115 1 0 67116 1 0 M CHG 1 31 1 M END