5281235 -OEChem-11202016263D 97 98 0 1 0 0 0 0 0999 V2000 -13.3665 -1.7653 1.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5432 0.8958 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9090 0.1574 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2269 -0.4251 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8057 -1.3572 0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4181 0.1555 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5233 0.4192 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8492 -1.9006 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5782 -1.0941 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2615 1.9054 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0503 0.2063 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1612 1.0450 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7820 2.3148 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2884 2.3851 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1014 1.4712 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5810 -1.8388 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8556 -0.5336 -2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1614 0.8773 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5489 -1.8554 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8756 -0.6359 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0245 2.1468 1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9613 0.2931 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6212 -0.1737 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6591 0.9513 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -0.9527 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6514 2.4294 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4750 0.3205 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5258 -2.4141 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1547 -0.4282 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 0.8761 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8707 -1.0900 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 0.1302 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 -0.4741 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 0.5989 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 -1.0870 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4114 2.0532 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 -0.2075 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 -0.2960 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -2.5592 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 0.1337 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -0.6775 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3698 0.3961 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5975 0.5296 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7939 -1.8064 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9748 0.2532 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2714 0.0976 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3660 -1.9357 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5792 -2.9301 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2012 2.4635 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8611 2.1170 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8712 0.0907 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9924 1.4558 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3116 1.7265 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9168 2.2851 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6830 2.7653 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9574 3.0010 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8237 2.4965 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9360 3.3840 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8130 -2.5792 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7167 -1.8396 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5140 -2.1991 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5617 0.4349 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6985 -0.9115 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0172 -1.2226 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2286 1.9275 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0485 -2.4516 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9929 -2.5482 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8560 -1.2118 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0509 -1.6716 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3955 2.7778 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4831 2.7952 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4029 1.4497 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9957 -1.4082 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8957 -0.7514 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4489 0.8566 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6777 2.9114 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1453 2.6081 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1997 2.9798 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5058 -0.7468 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0714 -2.9422 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6005 -2.9681 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0888 -2.5216 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0866 0.6337 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0222 1.9295 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 -2.1500 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 -0.9313 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 0.5931 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 2.3706 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8418 2.6871 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 2.3064 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7737 -1.2579 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 0.7608 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7769 -2.7633 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 -2.9558 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 -3.1416 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 1.1694 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 -1.7212 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 73 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 44 1 0 0 0 0 6 9 2 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 21 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 22 2 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 23 2 0 0 0 0 20 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 22 24 1 0 0 0 0 22 74 1 0 0 0 0 23 25 1 0 0 0 0 23 75 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 30 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 31 1 0 0 0 0 29 83 1 0 0 0 0 30 32 2 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 34 1 0 0 0 0 32 86 1 0 0 0 0 33 35 1 0 0 0 0 33 87 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 37 40 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 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 40 41 2 0 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 M END > DB15914 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DMASLKHVQRHNES-FKKUPVFPSA-N/SDF?record_type=3d > C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(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/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1 > DMASLKHVQRHNES-FKKUPVFPSA-N > C40H56O > 552.887 > 552.433116423 > 1 > 97 > 8.131094548612596e-09 > 72.68057719154075 > 0 > 1 > 0 > 0 > (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol > 9.08 > 9.737362572999999 > -6.04 > 0 > 0 > 2 > 0 > 18.907213404525137 > -1.089784856860705 > 20.23 > 193.28130000000004 > 10 > 0 > 5.03e-04 g/l > hydrogen L-carnitine (+)-tartrate > 1 $$$$