HMDB0002644 RDKit 3D N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine 80 83 0 0 0 0 0 0 0 0999 V2000 3.3210 -1.5187 -2.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 -0.5239 -1.9420 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3848 0.4485 -1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 -0.0559 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2672 1.1724 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 2.3178 -0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 1.0390 0.8119 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1564 2.1744 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 1.8114 2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 0.6239 2.4499 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1029 2.7925 2.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 -1.2395 -1.2256 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7344 -2.2990 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6712 -2.1827 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 -1.5079 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 -0.9800 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 0.0583 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 1.0657 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 0.3674 -1.4459 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2041 -0.5819 -2.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 -0.3085 -3.8455 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.4138 -0.1520 -4.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 0.9575 -4.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 -1.6411 -4.5468 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 -0.3735 -0.5255 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9467 0.5347 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 0.7130 1.0548 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7565 1.4848 2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 1.6881 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5672 1.8081 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3041 0.4954 0.5381 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0394 0.4819 -0.6656 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3315 -0.6649 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 -0.3378 1.6000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5645 -1.5481 2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5516 -2.1178 1.1651 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1663 -2.4077 -0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 -0.9859 -3.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 -2.2358 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 -2.0844 -3.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 0.0189 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 0.8900 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 1.3722 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 -0.5586 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -0.7224 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6687 0.1006 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 2.8971 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5883 2.7054 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8510 3.2004 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -1.7574 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 -3.3361 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 -2.4023 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -3.1529 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1137 -1.5339 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -2.1707 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 -0.6811 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 -0.4992 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 1.8758 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 1.5568 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 1.0834 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -1.3954 -5.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 0.5751 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 0.3177 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 1.5907 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 2.4744 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0346 0.9606 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 1.7754 2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 2.6839 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2055 1.3175 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6167 2.2024 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0711 2.5437 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0342 0.4217 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0299 1.4158 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 -0.8414 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9309 -1.5470 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 0.1313 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1508 -1.3279 3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 -2.3435 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 -2.9650 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7222 -3.1636 -0.5275 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 2 0 9 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 19 25 1 0 25 26 1 1 17 27 1 0 27 28 1 1 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 25 12 1 0 34 27 1 0 25 15 1 0 36 16 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 6 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 7 46 1 0 8 47 1 0 8 48 1 0 11 49 1 0 12 50 1 6 13 51 1 0 13 52 1 0 14 53 1 0 14 54 1 0 15 55 1 0 16 56 1 0 17 57 1 0 18 58 1 0 18 59 1 0 19 60 1 6 24 61 1 0 26 62 1 0 26 63 1 0 26 64 1 0 28 65 1 0 28 66 1 0 28 67 1 0 29 68 1 0 29 69 1 0 30 70 1 0 30 71 1 0 31 72 1 1 32 73 1 0 33 74 1 0 33 75 1 0 34 76 1 1 35 77 1 0 35 78 1 0 36 79 1 1 37 80 1 0 M END