HMDB0242398 RDKit 3D Chenodeoxycholyltyrosine 89 93 0 0 0 0 0 0 0 0999 V2000 0.5700 3.5415 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 2.6532 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 2.2212 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 1.4737 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 1.1102 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 1.4625 -1.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 0.3638 0.9386 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1487 0.0176 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 -1.4933 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6888 -1.9301 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1978 -2.0508 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4826 -2.4627 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3188 -2.7732 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6433 -3.1982 -0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8285 -2.6583 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5443 -2.2465 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9634 0.6221 1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4124 1.2920 2.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3282 0.4838 1.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 1.4553 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 0.6423 -2.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 -0.3559 -2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 0.5851 -1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 -0.1185 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6502 -0.1360 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3845 1.0378 -2.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5568 -1.2668 -1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.9042 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9624 -1.9656 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5988 -1.5631 1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0652 -2.7235 2.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6864 -0.8669 2.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7367 0.0955 1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0019 -0.5994 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 -1.8311 1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9882 0.3217 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7915 0.5352 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 1.8181 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 1.6989 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 3.0065 -1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 3.0275 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 4.3421 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 4.1098 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 3.3165 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 1.6594 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7116 3.1781 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 0.5208 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 2.0408 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 0.0832 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 0.4619 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 -1.7947 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8744 -1.9513 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5432 -1.8069 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8857 -2.5591 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8735 -4.1851 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4848 -2.9021 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1364 -2.1554 2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9230 0.9411 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 0.8029 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 1.2366 -3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 0.0955 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 -0.9499 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -0.9377 -2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 0.9758 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1929 -1.2111 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3246 -0.3289 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 1.6673 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4042 -1.3459 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9477 -2.1887 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 0.0204 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8113 -2.0769 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4882 -2.9676 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5029 -0.9330 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8677 -3.0957 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3353 -0.2533 3.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 -1.5765 3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3602 0.9080 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0437 0.4832 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 -1.4524 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 -2.3846 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1106 -2.5035 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 1.3255 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0764 0.7667 2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 -0.3041 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 2.1297 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 2.5838 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 3.2939 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 3.8055 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 2.7947 -2.1778 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 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 16 10 1 0 39 20 1 0 39 23 1 0 36 24 1 0 34 28 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 26 67 1 0 27 68 1 0 27 69 1 0 28 70 1 0 29 71 1 0 29 72 1 0 30 73 1 0 31 74 1 0 32 75 1 0 32 76 1 0 33 77 1 0 33 78 1 0 35 79 1 0 35 80 1 0 35 81 1 0 36 82 1 0 37 83 1 0 37 84 1 0 38 85 1 0 38 86 1 0 40 87 1 0 40 88 1 0 40 89 1 0 M END