HMDB0038012 RDKit 3D Malvidin 3-(6-coumaroylglucoside) 77 81 0 0 0 0 0 0 0 0999 V2000 -3.1266 1.5632 -4.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3165 1.8884 -4.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4592 1.7620 -2.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 1.3143 -1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6422 1.2005 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 0.7189 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 0.7376 1.7686 O 0 0 0 0 0 3 0 0 0 0 0 0 -2.2049 0.3487 2.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 0.3978 4.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 -0.0148 5.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 0.0562 6.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -0.5012 4.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 -0.5627 3.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 -1.0540 3.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 -0.1447 2.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -0.2008 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 0.2395 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 0.1830 -1.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -0.2746 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2056 -1.2444 -2.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 -1.7077 -3.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 -2.7573 -2.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -2.3858 -1.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -3.2808 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -4.4378 -1.7963 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1543 -2.9312 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -1.7412 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 -1.3909 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8638 -2.2133 2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6438 -1.8156 3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 -0.5092 3.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 -0.0562 4.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6668 0.3232 3.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 -0.0803 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -0.6077 -4.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.0263 -5.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 0.4119 -3.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -0.0285 -2.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 0.8645 -2.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 1.9129 -2.7461 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 1.5707 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9359 2.0177 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1782 2.3740 -0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4285 2.2811 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6855 2.1088 -2.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7283 2.5648 -2.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 1.7650 -4.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 2.1648 -5.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 0.4688 -4.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5344 1.0617 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 0.7788 4.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 0.9070 6.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 -0.8237 5.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 -1.1732 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 -0.5739 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 -0.7755 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -2.2576 -4.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 -3.1377 -3.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -3.6344 -2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 -3.6729 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -1.0191 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -3.2190 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3384 -2.4485 3.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -0.0831 5.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5935 1.3416 3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 0.6453 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -0.9850 -4.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.8294 -5.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 1.3563 -3.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 0.7867 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 1.3046 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 2.5168 -3.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0698 1.4862 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2859 2.9522 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5954 2.6079 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6808 1.2317 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6458 2.6734 -3.9349 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 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 21 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 5 41 2 0 41 42 1 0 42 43 1 0 43 44 1 0 42 45 2 0 45 46 1 0 45 3 1 0 17 6 1 0 39 19 1 0 15 8 1 0 34 28 1 0 1 47 1 0 1 48 1 0 1 49 1 0 4 50 1 0 9 51 1 0 11 52 1 0 12 53 1 0 14 54 1 0 16 55 1 0 19 56 1 0 21 57 1 0 22 58 1 0 22 59 1 0 26 60 1 0 27 61 1 0 29 62 1 0 30 63 1 0 32 64 1 0 33 65 1 0 34 66 1 0 35 67 1 0 36 68 1 0 37 69 1 0 38 70 1 0 39 71 1 0 40 72 1 0 41 73 1 0 44 74 1 0 44 75 1 0 44 76 1 0 46 77 1 0 M CHG 1 7 1 M END