5281243 -OEChem-10051719083D 98 99 0 1 0 0 0 0 0999 V2000 14.2202 -2.1983 -0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0226 0.6331 -0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9752 0.1614 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 0.0269 0.0663 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1845 -1.2411 -1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7962 -2.2639 -0.8989 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6367 -1.0671 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4205 -0.0200 -1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2955 1.0766 -2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3384 0.8139 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8431 0.5990 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3903 -2.0845 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7374 0.0221 -0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8597 -0.1143 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6529 -0.2077 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1339 0.3016 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6418 0.0594 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5500 0.8840 -2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4806 -1.4322 -2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2820 -0.9491 2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6834 0.6429 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4437 -0.4271 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1694 0.0369 2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2430 0.4900 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9418 -1.2753 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 -0.7536 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5287 -1.5910 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 1.4592 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2551 -3.0501 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5141 -0.7097 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9757 1.5169 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 -0.9543 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 2.5323 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 2.6308 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 -0.0728 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 -0.3129 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 4.0287 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 1.6084 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 0.6894 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -1.7609 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 1.6717 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 0.6005 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2226 0.9805 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8159 -1.1562 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2148 -1.6270 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5121 -3.2684 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3653 0.6438 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0616 2.0576 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9504 1.2393 -3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8809 0.2843 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9869 0.8471 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2001 1.8451 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7867 1.6893 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3161 0.4604 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7437 -2.8395 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8782 -1.0556 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4008 -1.1254 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6599 -0.3229 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3400 1.3402 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5826 0.4280 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3635 1.8573 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0471 1.0687 -3.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 -2.1280 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4785 -1.8602 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9422 -1.4049 -3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1974 -0.9957 2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6445 0.0024 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7265 -1.7512 3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5758 -2.9126 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7703 0.0930 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9852 1.5480 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3394 -0.9475 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1223 0.3257 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7339 0.7691 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3935 0.4460 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5961 -1.8473 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 -0.8177 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2265 -0.7969 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0861 -1.6504 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 2.3145 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3644 -3.4103 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1386 -3.2353 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 -3.6797 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7613 0.3351 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 0.7070 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 -1.9869 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 3.3626 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3535 0.9624 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 4.5050 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 4.0515 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 4.6549 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 0.6173 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1377 1.6922 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 -2.3934 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -1.9479 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -2.1100 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 2.6392 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -0.3666 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 69 1 0 0 0 0 2 13 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 12 1 0 0 0 0 6 46 1 0 0 0 0 7 12 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 13 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 13 16 1 0 0 0 0 13 56 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 23 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 24 1 0 0 0 0 21 71 1 0 0 0 0 22 25 2 0 0 0 0 22 70 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 30 32 1 0 0 0 0 30 84 1 0 0 0 0 31 33 2 0 0 0 0 31 85 1 0 0 0 0 32 35 2 0 0 0 0 32 86 1 0 0 0 0 33 34 1 0 0 0 0 33 87 1 0 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 36 1 0 0 0 0 35 88 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 41 1 0 0 0 0 38 92 1 0 0 0 0 39 42 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 42 2 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 M END > DB00137 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KBPHJBAIARWVSC-RGZFRNHPSA-N/SDF?record_type=3d > C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C > InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1 > KBPHJBAIARWVSC-RGZFRNHPSA-N > C40H56O2 > 568.886 > 568.428031043 > 2 > 98 > 73.81207048094353 > 0 > 2 > 0 > 0 > (1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol > 8.29 > 8.550209330666668 > -5.89 > 0 > 2 > 0 > 18.907213404525137 > 18.21727233987641 > -0.9139435291721482 > 40.46 > 195.0634000000001 > 10 > 0 > 7.32e-04 g/l > carotenoid > 0 $$$$