53481465 -OEChem-03251916233D 82 83 0 1 0 0 0 0 0999 V2000 1.7577 -0.9918 1.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 -1.9259 -3.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7044 -3.2484 2.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 -0.1114 2.3702 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1744 1.3350 2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 -0.3004 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 1.4603 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 3.6543 0.8640 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1632 2.9112 2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -0.0772 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 2.9480 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -0.4969 3.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -0.7904 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 2.7838 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 -1.1918 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.0068 -2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 1.8879 -2.4412 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8150 1.4032 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 5.0972 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.0337 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 -1.8579 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 0.0408 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 3.2162 -3.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.1050 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4259 -0.4276 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 -1.6900 -2.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -1.7665 1.0746 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4468 -0.6007 -2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -2.3152 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -2.8176 -2.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0788 -2.0590 2.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -2.9373 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 1.9734 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 1.7388 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 0.3685 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -1.3294 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 1.0297 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.8900 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 3.7312 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 3.4491 3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 2.9223 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2122 -0.4596 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 0.9905 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 1.9675 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 3.5250 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -1.5367 3.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 -0.4426 4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 0.1431 4.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 3.7707 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 2.2594 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 0.9987 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 2.4757 -2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 1.1465 -3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8380 1.3361 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 2.1552 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 5.6412 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 5.6319 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 5.1371 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 0.0819 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 -0.6944 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 4.0108 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 3.5422 -3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 3.1073 -3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4305 -0.4966 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4789 0.3533 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -1.6928 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -0.6034 -3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 0.4269 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2864 -1.2678 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 -3.4048 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -1.8900 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 -2.0000 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -2.0941 -2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 -3.5202 -3.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -3.4374 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0939 -2.1869 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0853 -1.2386 2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -3.8754 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 -2.7866 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 -3.0698 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 -2.0486 -4.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 -3.3907 3.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 2 26 1 0 0 0 0 2 81 1 0 0 0 0 3 31 1 0 0 0 0 3 82 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 13 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 24 2 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > DBMET02310 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/URYLCCKXLNXSRS-XIRVVSDESA-N/SDF?record_type=3d > CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C > InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3/t20-,21+,22?,29+/m0/s1 > URYLCCKXLNXSRS-XIRVVSDESA-N > C29H50O3 > 446.7055 > 446.375995466 > 3 > 82 > 57.32392379146061 > 0 > 2 > 0 > 0 > (2R)-2-[(4R,8S)-13-hydroxy-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol > 8.07 > 9.148992373333334 > -7.08 > 0 > 2 > 0 > 17.418322874869105 > 10.802178125613903 > -1.7406898159721036 > 49.69 > 137.22579999999994 > 13 > 0 > 3.70e-05 g/l > 13-hydroxy-α-tocopherol > 0 $$$$