HMDB0242420 RDKit 3D Deoxycholyltyrosine 89 93 0 0 0 0 0 0 0 0999 V2000 1.1673 -2.0737 2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 -1.3296 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -2.3642 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 -2.8053 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -1.7218 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 -0.5393 -0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 -2.0600 -0.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 -1.0244 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7933 -0.7911 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8435 0.2422 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1844 -0.0559 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1443 0.9269 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7752 2.2368 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7315 3.2576 0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4678 2.5631 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5226 1.5861 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0754 -1.4532 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -2.5834 -1.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1205 -0.6127 -1.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 -1.0093 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 -0.1453 1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 0.6939 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8018 0.8806 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 1.3190 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6908 2.3704 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0086 2.8313 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7823 1.8256 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2517 2.0484 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7411 1.4707 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1463 1.4275 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2725 0.0671 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7961 -0.1150 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3844 0.4069 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1621 -0.4356 -1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9292 0.2412 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4333 -1.1569 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 -1.2756 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -1.0834 -2.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -0.3069 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 0.1878 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -1.5071 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 -2.1703 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 -3.1129 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 -0.4658 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 -2.0902 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6916 -3.2952 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 -3.4140 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 -3.5422 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 -3.0180 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 -0.0614 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2001 -1.7399 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0405 -0.4427 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4673 -1.1094 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1631 0.6431 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9792 3.7247 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2191 3.6176 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4650 1.8122 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9013 -1.0062 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 -1.9792 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 0.5094 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0554 -0.7274 2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 0.2692 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 1.6719 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 1.7429 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.9122 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 2.0702 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 3.2631 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6258 3.1157 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9465 3.7783 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 2.0304 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8742 1.7434 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3879 3.1670 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5113 2.1292 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3669 0.5649 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4806 -0.1432 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8745 -0.6882 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6218 -1.2313 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2825 0.2783 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0107 -1.5052 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8537 -0.0690 -2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2431 -0.1956 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 0.1952 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 -1.8607 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 -1.4079 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -2.3282 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -1.8967 -3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 1.2279 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 -0.3840 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 0.2845 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 8 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 16 10 1 0 39 20 1 0 39 23 1 0 35 24 1 0 33 27 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 7 49 1 0 8 50 1 0 9 51 1 0 9 52 1 0 11 53 1 0 12 54 1 0 14 55 1 0 15 56 1 0 16 57 1 0 19 58 1 0 20 59 1 0 21 60 1 0 21 61 1 0 22 62 1 0 22 63 1 0 23 64 1 0 24 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 29 73 1 0 30 74 1 0 31 75 1 0 31 76 1 0 32 77 1 0 32 78 1 0 34 79 1 0 34 80 1 0 34 81 1 0 35 82 1 0 36 83 1 0 36 84 1 0 37 85 1 0 38 86 1 0 40 87 1 0 40 88 1 0 40 89 1 0 M END