HMDB0030608 RDKit 3D Xanthochymol 94 96 0 0 0 0 0 0 0 0999 V2000 5.9060 -0.6007 -2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4104 -1.6083 -1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4814 -2.5653 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -1.9207 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 -0.8755 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 0.0068 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0969 1.0750 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 0.8372 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 0.2460 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 -0.9864 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 -1.1940 -1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 -2.3385 -1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -3.2832 -2.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 -3.1576 -3.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 -4.4781 -2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 -1.0150 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 -2.5044 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 -0.6302 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.1907 1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 -0.8189 3.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -1.1231 3.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 -2.2755 4.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 -3.3702 4.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 -2.5301 4.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 1.1826 1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 1.4890 2.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 2.2255 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 3.2669 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 3.2414 1.2467 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 4.2789 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 4.3068 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9099 5.4050 -2.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 6.4918 -2.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 7.5703 -3.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 6.4634 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 7.5523 -1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 5.3845 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 2.1889 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 3.3394 0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 0.0479 1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -0.3473 2.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 0.6699 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4031 0.3016 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 1.9278 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3072 0.1794 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9697 -0.4994 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0969 -3.1093 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7682 -3.2665 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3515 -1.9684 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 -2.7319 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -2.5165 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -1.4760 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 -0.3220 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 -0.7457 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 1.7396 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 1.8071 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 1.0506 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 0.1355 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 -1.8514 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 -0.2870 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 -1.2771 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 -2.4682 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3361 -3.1135 -3.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -2.2611 -4.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -4.0272 -4.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -5.3795 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -4.4251 -3.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 -4.5688 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 -3.1589 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 -2.7469 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -2.7159 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4084 -0.2362 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8225 -1.4354 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 0.2260 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -1.5940 3.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 -0.0011 3.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 -0.4213 3.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -2.9921 4.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 -4.0496 5.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 -4.0580 3.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 -2.3845 5.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 -1.7890 4.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 -3.5609 4.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 3.4533 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 5.4089 -2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 7.5135 -3.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 8.3305 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 5.4081 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 3.4699 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 0.8254 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 -0.5388 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 1.9058 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 2.7960 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6977 2.0427 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 10 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 2 3 22 23 1 0 22 24 1 0 19 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 2 0 27 38 2 0 38 39 1 0 19 40 1 0 40 41 2 0 6 42 1 0 42 43 2 3 42 44 1 0 38 8 1 0 40 8 1 0 37 30 1 0 1 45 1 0 1 46 1 0 3 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 7 55 1 0 7 56 1 0 9 57 1 0 9 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 14 63 1 0 14 64 1 0 14 65 1 0 15 66 1 0 15 67 1 0 15 68 1 0 17 69 1 0 17 70 1 0 17 71 1 0 18 72 1 0 18 73 1 0 18 74 1 0 20 75 1 0 20 76 1 0 21 77 1 0 23 78 1 0 23 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 24 83 1 0 31 84 1 0 32 85 1 0 34 86 1 0 36 87 1 0 37 88 1 0 39 89 1 0 43 90 1 0 43 91 1 0 44 92 1 0 44 93 1 0 44 94 1 0 M END