5283820 -OEChem-03261823143D 68 71 0 1 0 0 0 0 0999 V2000 -4.0781 0.7730 2.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7531 -3.4779 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 -2.8119 0.8466 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 -0.7037 0.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 0.6338 0.6915 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0930 0.9209 -0.5920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1955 1.0114 0.5604 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8220 0.1802 -0.6064 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3618 0.4690 -0.7796 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4965 0.4903 -0.1003 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0900 0.2319 0.5887 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5106 0.0546 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 0.3118 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 1.2768 1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 0.7852 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 1.0662 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 1.0523 1.7275 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0185 -0.4426 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 2.4085 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 -1.2680 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 0.8990 -0.9677 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6052 1.9266 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 -1.9156 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8058 -2.1071 -0.1555 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9990 0.4345 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 0.3426 -2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 -1.0722 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -1.4697 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -0.4518 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 2.0792 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -0.8739 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -0.6042 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1301 0.5775 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 -1.0096 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 0.2385 -2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 1.3037 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -0.4098 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 0.8104 2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 2.3458 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -0.2328 2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 1.4434 2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 2.0231 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 0.3731 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 2.1218 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 -0.3352 -2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0509 -0.1055 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 3.0614 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 2.5551 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 2.7953 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 -1.6797 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 -1.3954 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 1.9917 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 2.6704 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 2.0884 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 2.1549 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5806 -2.4858 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 -2.3427 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8611 -1.8372 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 0.7232 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 0.9758 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -0.6903 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 0.9720 -2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 0.3451 -2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 0.9659 2.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 -3.5710 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 -1.4031 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -1.6218 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2254 -3.0777 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 64 1 0 0 0 0 2 24 1 0 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END > DB11789 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DGABKXLVXPYZII-SIBKNCMHSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O > InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 > DGABKXLVXPYZII-SIBKNCMHSA-N > C24H40O4 > 392.58 > 392.292659768 > 4 > 68 > 46.421142915101576 > 1 > 3 > 0 > 1 > (4R)-4-[(1R,3aS,3bS,5S,5aR,7R,9aR,9bS,11aR)-5,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid > 2.98 > 3.7133055236666674 > -4.42 > 0 > 4 > -1 > 14.751588312419209 > 4.7910428027078265 > -2.6909839223091003 > 77.75999999999999 > 109.27379999999998 > 4 > 1 > 1.50e-02 g/l > hyodeoxycholic acid > 0 $$$$