HMDB0039966 RDKit 3D Malvidin 3-glucoside-4-vinylguaiacol 77 82 0 0 0 0 0 0 0 0999 V2000 8.2434 -0.2188 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0033 -1.1543 -0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7296 -1.2739 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -0.5027 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 -0.6030 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 0.2375 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 0.1705 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0868 1.0379 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 1.0256 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6067 0.1432 0.9975 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 -1.1982 0.7171 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3474 -1.4504 0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -2.7208 0.3377 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0230 -2.9692 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 -4.2805 -0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1081 -3.7336 1.3337 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4230 -4.7712 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -3.0540 2.3747 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0338 -2.3590 3.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 -2.1211 1.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6148 -2.9534 0.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 1.8702 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 1.9656 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 2.5909 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7515 2.8097 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6127 3.4351 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1175 3.8739 -2.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2488 2.3822 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5935 2.6083 0.6633 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 1.7626 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9107 1.3427 2.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 0.7091 3.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 1.5640 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 2.7093 -1.5572 O 0 0 0 0 0 3 0 0 0 0 0 0 0.4827 2.7672 -1.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 3.6718 -3.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 3.6945 -3.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 4.5887 -4.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 2.8744 -2.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 1.9920 -1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 1.9324 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 1.1475 -1.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 -1.5100 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 -2.3102 1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 -2.1870 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5257 -2.9770 1.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6247 -0.4132 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3050 -0.2865 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 0.8199 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8563 0.2174 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -0.4879 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 -1.4360 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 -2.8146 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 -2.3108 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6643 -2.8633 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8739 -4.3878 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0081 -4.2025 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -5.5625 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -3.8538 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 -1.6389 3.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 -1.5588 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 -3.7372 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 2.9130 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 4.8277 -2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9522 4.0543 -3.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 3.0949 -3.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9837 2.3023 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 0.4058 4.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 -0.1896 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 1.3593 3.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 1.0870 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 4.3151 -3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 5.1988 -4.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 2.9111 -3.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -1.6530 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 -3.0296 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3715 -3.6394 2.4271 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 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 9 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 2 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 30 33 2 0 22 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 37 39 2 0 39 40 1 0 40 41 2 0 40 42 1 0 5 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 45 3 1 0 42 6 1 0 41 8 1 0 20 11 1 0 33 23 1 0 41 35 1 0 1 47 1 0 1 48 1 0 1 49 1 0 4 50 1 0 7 51 1 0 11 52 1 6 13 53 1 6 14 54 1 0 14 55 1 0 15 56 1 0 16 57 1 1 17 58 1 0 18 59 1 1 19 60 1 0 20 61 1 1 21 62 1 0 24 63 1 0 27 64 1 0 27 65 1 0 27 66 1 0 29 67 1 0 32 68 1 0 32 69 1 0 32 70 1 0 33 71 1 0 36 72 1 0 38 73 1 0 39 74 1 0 43 75 1 0 44 76 1 0 46 77 1 0 M CHG 1 34 1 M END