HMDB0000371 RDKit 3D 1,3,12-Trihydroxycholan-24-oic acid 69 72 0 0 0 0 0 0 0 0999 V2000 3.7837 -1.7473 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 -0.9395 -0.2600 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1150 -0.3233 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 0.5748 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8378 1.1996 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4927 0.9497 -0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3169 2.0538 1.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 0.0315 -0.3148 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6434 0.8316 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 0.9287 -2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 0.7261 -0.8195 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9237 0.2159 -0.9608 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7964 1.0222 -1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 0.3347 -1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 -0.6603 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 -0.8456 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5773 0.4498 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8012 0.0786 0.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 1.2849 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7903 0.4902 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 1.3912 2.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 -0.3217 0.5086 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6542 -1.6453 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5141 0.4077 0.4210 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5535 0.1604 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -0.5618 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 -0.1469 2.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -0.4378 -0.1833 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0300 -1.7043 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 -2.3470 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5656 -2.5769 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 -1.2024 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 -1.6598 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 0.1124 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8399 -1.1948 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6021 0.0347 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7459 1.3679 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9057 2.8529 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 0.8134 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 0.3008 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 1.8679 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 0.2332 -2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 1.9412 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 1.5929 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 -0.8594 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8812 2.0559 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 1.1159 -2.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 -0.2288 -2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9730 1.0766 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 -1.6696 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2145 -1.0711 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1872 -1.6932 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8612 1.0653 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5609 0.5653 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 1.7249 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 2.1837 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3641 -0.1390 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 2.3351 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -2.1736 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 -2.3319 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 -1.4965 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 1.5065 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 -0.3923 2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2539 1.1328 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 -1.6416 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5779 -0.7245 2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 -2.2797 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 -2.4258 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7199 -1.5686 -1.9937 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 2 8 1 0 8 9 1 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 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 6 28 8 1 0 28 11 1 0 24 12 1 0 22 15 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 6 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 7 38 1 0 8 39 1 1 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 1 12 45 1 6 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 17 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 21 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 6 25 63 1 0 25 64 1 0 26 65 1 0 27 66 1 0 29 67 1 0 29 68 1 0 29 69 1 0 M END