HMDB0002429 RDKit 3D (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid 98102 0 0 0 0 0 0 0 0999 V2000 4.4008 2.9298 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 1.7859 -0.6348 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0938 0.9953 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 1.8924 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 1.0790 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2892 -0.1479 0.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3011 1.6582 1.8099 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4094 0.8776 2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1780 0.2183 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5415 -0.7301 1.7779 S 0 0 0 0 0 6 0 0 0 0 0 0 11.0358 -1.7250 2.7611 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5186 0.1750 2.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3809 -1.4566 0.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 1.0910 -1.3406 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1621 0.4650 -2.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 -0.4499 -2.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.2246 -1.7405 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0697 -1.2512 -1.4055 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0101 -1.2384 -2.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 -0.4828 -2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 -0.9713 -0.7806 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5074 0.2496 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 -0.2077 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5863 -0.6841 0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7249 0.0237 0.6482 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6866 -0.7836 1.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8061 -0.0323 1.4643 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6951 -0.7728 2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3747 -1.8959 2.7968 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9042 -0.2118 2.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5321 0.3584 0.1911 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0519 1.6380 0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6003 0.3179 -0.9973 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6415 -0.9360 -1.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1913 0.7228 -0.6120 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1675 2.0938 -0.4725 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7799 -1.3206 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -1.1153 1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 -1.4815 0.2255 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7118 -2.9835 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 -0.7807 -0.0881 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4640 -0.7234 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 0.3872 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 -0.0130 -0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9423 -1.2683 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 2.5479 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 3.4634 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 3.6898 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 2.3051 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 0.2605 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6744 0.4717 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4561 2.7046 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5972 2.3167 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2459 2.6898 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1243 1.5213 2.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0818 0.0970 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5747 -0.4775 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5374 1.0049 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7731 -0.7811 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 1.8581 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 -0.1688 -2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1645 1.2739 -3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -1.4967 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 -0.1270 -3.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 0.7514 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 -2.2790 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 -2.2817 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 -0.7903 -3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 0.6000 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 -0.5823 -2.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 -1.7730 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0499 0.7866 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 0.9126 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6203 0.6489 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4096 0.8309 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5524 0.9301 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9291 0.6298 3.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3692 -0.3442 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3200 1.8830 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9502 1.0509 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6280 -1.6612 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5496 0.4716 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9189 2.5565 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0351 -2.2642 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 -1.2645 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 -0.0772 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 -1.8610 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 -3.3863 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 -3.4462 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -3.3411 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8322 0.2968 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 -1.6452 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -0.3965 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 1.3522 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 0.3630 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 -2.1750 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 -1.4431 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 -1.2764 -1.0150 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 10 12 2 0 10 13 1 0 2 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 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 2 0 28 30 1 0 27 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 23 37 1 0 37 38 1 0 38 39 1 0 39 40 1 1 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 1 44 14 1 0 44 17 1 0 41 18 1 0 39 21 1 0 35 25 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 1 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 13 59 1 0 14 60 1 6 15 61 1 0 15 62 1 0 16 63 1 0 16 64 1 0 17 65 1 6 18 66 1 1 19 67 1 0 19 68 1 0 20 69 1 0 20 70 1 0 21 71 1 6 22 72 1 0 22 73 1 0 23 74 1 0 25 75 1 1 27 76 1 1 30 77 1 0 31 78 1 6 32 79 1 0 33 80 1 6 34 81 1 0 35 82 1 6 36 83 1 0 37 84 1 0 37 85 1 0 38 86 1 0 38 87 1 0 40 88 1 0 40 89 1 0 40 90 1 0 41 91 1 6 42 92 1 0 42 93 1 0 43 94 1 0 43 95 1 0 45 96 1 0 45 97 1 0 45 98 1 0 M END