10133 -OEChem-10051721273D 68 71 0 1 0 0 0 0 0999 V2000 -2.2896 2.2896 1.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8692 -0.9070 2.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -1.2919 -0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4579 0.7449 -0.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 1.0201 0.1893 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0947 -0.1011 -0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2183 0.9436 -0.5905 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8961 -0.4362 -0.2900 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2643 -0.5935 -1.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2896 0.3140 0.7057 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2036 0.6035 -0.6900 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4464 -1.4389 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 -1.6244 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 2.1264 -0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9434 2.2901 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 1.8516 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 1.9716 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9948 -1.9254 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 -0.1180 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -0.3590 0.4169 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7745 0.5021 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 -0.6179 -2.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 -1.9962 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4614 -0.8348 1.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7126 0.1934 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 -1.8802 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -0.4801 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 -0.2459 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 0.9000 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 1.0044 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 -0.4416 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 0.1069 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 0.5656 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 -1.4951 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 -2.3056 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -1.8001 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -2.5434 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7105 3.0551 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 3.0980 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 2.6641 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 2.1695 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 2.3264 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 2.1311 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1972 2.7641 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 -2.7907 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 -2.0452 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -0.2107 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 0.7920 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 -0.9633 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9353 -0.1330 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 0.6457 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4950 1.3119 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 -0.6484 -3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 0.2584 -2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 -1.5049 -2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0523 -2.9430 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 -2.0096 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 -0.9186 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8358 1.2717 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 0.0605 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 2.7008 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 -2.1739 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 -2.3012 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 -2.3956 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 -0.8293 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 -0.0361 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0434 -1.5476 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -1.1487 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 61 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 15 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 14 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 20 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 21 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 17 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 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 25 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 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 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 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 > DB06777 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RUDATBOHQWOJDD-BSWAIDMHSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[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(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 > RUDATBOHQWOJDD-BSWAIDMHSA-N > C24H40O4 > 392.572 > 392.292659768 > 4 > 68 > -0.9960714207831127 > 46.34522129188202 > 1 > 3 > 0 > 1 > (4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid > 3.01 > 3.7133055236666674 > -4.30 > 0 > -1 > 4 > -1 > 18.296339908541825 > 4.595945733487658 > -0.5356636301705279 > 77.76 > 109.27379999999997 > 4 > 1 > 1.97e-02 g/l > tetrahydrofolic acid > 0 $$$$