HMDB0039314 RDKit 3D 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] 75 78 0 0 0 0 0 0 0 0999 V2000 -7.7554 -1.1298 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 0.1125 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 0.1050 -1.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1817 1.2687 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3238 2.4605 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 2.2364 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 1.9789 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6377 1.7477 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 1.7722 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 1.5681 0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 1.3063 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 2.3335 -0.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 1.8851 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 3.0321 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 2.5253 0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 1.7840 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 1.5032 -1.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 1.2970 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2718 0.5503 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 0.0780 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1933 -0.6724 -2.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2232 0.3688 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5281 -0.0942 0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5814 1.1150 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2488 1.4120 2.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2928 1.5824 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 1.1350 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 1.9845 2.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 -0.1252 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -1.1948 1.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 -0.0817 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3359 -0.9365 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6262 -2.0310 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 -2.2314 -1.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 -2.9046 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 -2.7167 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7041 -3.5537 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 -3.3818 2.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 -4.6165 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9549 -5.4797 0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -4.8373 -0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 -5.9040 -1.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -3.9616 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 2.0387 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3820 2.2641 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7319 -0.8449 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2014 -1.7784 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9173 -1.6555 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2658 1.5540 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9734 0.9158 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6765 3.2705 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6150 2.8316 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 1.9703 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 1.5485 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2042 1.3576 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 1.1797 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 3.5896 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 3.6548 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7953 0.2914 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7571 -0.9071 -3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9812 -0.6391 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8075 1.9522 2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8454 2.1664 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 0.9555 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6606 2.3465 2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 -0.2650 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -1.0010 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 -0.3628 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -1.8854 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3692 -4.0155 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 -6.2390 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 -6.0186 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 -4.1082 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 2.0729 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0751 2.4709 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 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 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 13 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 37 39 2 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 2 0 9 44 1 0 44 45 2 0 45 6 1 0 31 11 1 0 43 35 1 0 26 18 1 0 1 46 1 0 1 47 1 0 1 48 1 0 4 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 7 53 1 0 8 54 1 0 11 55 1 0 13 56 1 0 14 57 1 0 14 58 1 0 19 59 1 0 21 60 1 0 23 61 1 0 25 62 1 0 26 63 1 0 27 64 1 0 28 65 1 0 29 66 1 0 30 67 1 0 31 68 1 0 36 69 1 0 38 70 1 0 40 71 1 0 42 72 1 0 43 73 1 0 44 74 1 0 45 75 1 0 M END