HMDB0060305 RDKit 3D (25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA 159165 0 0 0 0 0 0 0 0999 V2000 3.9626 2.5846 -1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 1.0743 -1.4481 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2766 0.5367 -2.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 -0.9229 -2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 -1.3070 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 -0.7033 -0.0493 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0491 -1.3477 1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4406 -1.2143 -0.5301 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6548 -1.1341 -2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1724 -1.2260 -2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7309 -1.0660 -0.8234 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0226 -0.3011 -0.8038 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3598 -0.0366 0.6453 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2581 0.6292 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9072 -0.1122 1.2610 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0468 -1.3191 1.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6016 -0.2622 -0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4933 1.0409 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5936 0.8389 0.7708 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1276 2.2712 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0881 0.7488 2.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5517 0.4701 2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2820 1.3128 1.2805 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6582 1.1366 1.5473 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9542 0.8611 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5396 0.4501 -0.3050 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4083 -1.0401 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0944 -1.2158 -1.3606 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7034 -2.5520 -1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 0.5180 -2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 -0.1787 -3.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 0.7589 -1.3477 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 1.5290 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 0.5923 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 -0.5844 1.3355 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 -0.8317 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -2.2168 1.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 0.0746 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 -0.6068 1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 0.3800 1.8383 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0233 0.1436 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8650 1.2677 1.8224 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6033 -1.1670 2.0888 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6418 -2.1192 2.5371 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2957 -1.7918 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8326 -3.1676 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 -2.0836 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4519 -1.0437 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0251 0.1778 -0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3212 1.0206 -0.7916 P 0 0 0 0 0 5 0 0 0 0 0 0 -8.5733 2.2865 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8281 1.5426 -2.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6867 0.0454 -0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3361 0.2614 -2.4517 P 0 0 0 0 0 5 0 0 0 0 0 0 -10.0360 1.7050 -2.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4264 -0.7111 -3.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9712 -0.0710 -2.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4917 -0.6053 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9633 -0.8494 -1.5698 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.5776 -1.3888 -0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9173 -1.1327 -0.5200 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.3292 -0.4871 0.7251 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.5353 -0.0815 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2763 0.4734 2.7258 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.5536 0.4288 2.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7300 0.8351 2.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7898 1.4530 4.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.8827 0.6349 2.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.9118 0.0499 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7615 -0.3454 0.4929 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.5884 -0.1667 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1578 -0.1344 -1.6309 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.5482 -0.7541 -2.8091 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7508 0.3976 -1.8124 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.5593 0.9339 -3.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0536 2.5341 -2.8765 P 0 0 0 0 0 5 0 0 0 0 0 0 -12.8667 2.8631 -3.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6026 2.8132 -1.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3605 3.5670 -3.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.7443 -2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 2.8466 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5553 3.1754 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 0.8120 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 0.6593 -3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1743 1.1681 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2446 -1.2379 -2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5767 -1.4583 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 -1.1356 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0420 -2.4265 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1453 0.3407 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -0.6478 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 -1.5214 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5972 -2.2966 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7339 -2.2061 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3311 -0.2038 -2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2502 -2.0725 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4557 -2.2722 -2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5723 -0.5519 -2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8717 -2.0212 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0150 0.5998 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5805 -1.0094 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1485 1.7031 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5006 0.5203 2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1977 0.5853 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1615 -1.2371 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8514 1.9036 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4225 1.2433 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9976 1.0524 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0207 2.7965 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3543 2.2858 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8460 2.8119 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9000 1.7264 2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5399 -0.0074 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8790 0.8339 3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8232 -0.5956 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0267 2.3744 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1966 1.8766 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2896 1.6480 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5971 -0.0308 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1875 0.9555 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2359 -1.3064 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3825 -1.6541 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2272 -1.0599 -2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8898 -2.7484 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 1.8935 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 2.4315 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 0.4377 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 1.1143 2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 -2.5871 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 0.4168 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 0.9726 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -0.9693 2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -1.4474 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5617 2.2066 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3160 -1.1115 2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 -2.0927 3.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6933 -3.0268 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0489 -3.7568 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9715 -3.6551 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 -1.1837 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6194 -2.8547 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 -2.4095 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1910 -0.8921 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9875 -1.6396 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8627 1.4561 -2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9877 -1.2980 -4.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0390 -1.5601 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3271 0.1151 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1132 -1.5403 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4964 -2.0736 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4436 -0.1911 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4778 2.4371 4.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1317 0.9488 5.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.8882 -0.0753 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8561 0.6719 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8743 -0.6462 -3.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5289 1.1242 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3692 3.1913 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9560 3.6676 -2.4138 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 1 0 6 7 1 0 6 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 15 17 1 0 17 18 1 6 13 19 1 0 19 20 1 6 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 2 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 3 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 2 3 41 42 1 0 41 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 50 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 54 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 64 65 1 0 65 66 2 0 66 67 1 0 66 68 1 0 68 69 2 0 69 70 1 0 70 71 2 0 61 72 1 0 72 73 1 0 72 74 1 0 74 75 1 0 75 76 1 0 76 77 2 0 76 78 1 0 76 79 1 0 17 8 1 0 26 19 1 0 74 59 1 0 17 11 1 0 71 62 1 0 28 12 1 0 71 65 1 0 1 80 1 0 1 81 1 0 1 82 1 0 2 83 1 1 3 84 1 0 3 85 1 0 4 86 1 0 4 87 1 0 5 88 1 0 5 89 1 0 6 90 1 1 7 91 1 0 7 92 1 0 7 93 1 0 8 94 1 1 9 95 1 0 9 96 1 0 10 97 1 0 10 98 1 0 11 99 1 1 12100 1 6 13101 1 1 14102 1 0 14103 1 0 15104 1 1 16105 1 0 18106 1 0 18107 1 0 18108 1 0 20109 1 0 20110 1 0 20111 1 0 21112 1 0 21113 1 0 22114 1 0 22115 1 0 23116 1 6 24117 1 0 25118 1 0 25119 1 0 26120 1 6 27121 1 0 27122 1 0 28123 1 6 29124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 42134 1 0 43135 1 1 44136 1 0 46137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 47142 1 0 48143 1 0 48144 1 0 52145 1 0 56146 1 0 58147 1 0 58148 1 0 59149 1 6 61150 1 6 63151 1 0 67152 1 0 67153 1 0 69154 1 0 72155 1 1 73156 1 0 74157 1 1 78158 1 0 79159 1 0 M END