5282182 -OEChem-10051722403D 73 72 0 0 0 0 0 0 0999 V2000 -3.3463 -2.4903 1.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 -0.5633 1.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 -3.1196 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 -2.2106 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4111 -0.0204 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8127 0.9211 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 -2.3400 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8752 -1.2413 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.3036 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 -2.3423 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -1.6015 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5952 0.5099 -2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 -1.5246 -1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0129 -2.4336 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1223 0.7655 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6601 2.2604 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2699 1.9067 -1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5186 0.1049 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9428 2.3303 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 -1.6922 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1734 -1.1950 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6050 -1.9247 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 1.4524 -2.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3433 1.0068 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 1.9516 -1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 2.4577 2.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 2.2810 1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 3.0855 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 1.3618 -2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 -3.8624 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 -3.6848 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 -1.7035 -2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 -2.8454 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9017 1.0511 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5983 0.4674 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -1.5811 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 2.7917 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 2.9585 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -2.9577 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 -1.3636 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 -0.6313 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 1.0865 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -0.2792 -2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 1.1639 -2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 -0.5861 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 -2.0831 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 -1.2801 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -2.6778 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -3.3663 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2880 0.0158 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1154 1.1535 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 2.1531 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7742 2.2986 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2429 2.7330 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3296 -1.8106 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5038 -1.3366 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2688 -2.7608 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 0.6294 -2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1038 1.7963 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4659 0.4921 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 1.4870 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 1.6949 3.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 3.4412 3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 2.3284 2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 3.1954 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 2.1861 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 1.4229 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 3.5206 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 3.8913 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 2.7402 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 0.5175 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 1.0009 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 2.1188 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 8 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 36 1 0 0 0 0 9 16 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 20 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 19 2 0 0 0 0 16 52 1 0 0 0 0 17 23 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 25 2 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 28 1 0 0 0 0 25 29 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 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END > DB12079 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZPACYDRSPFRDHO-ROBAGEODSA-N/SDF?record_type=3d > [H]\C(CC\C(C)=C(/[H])CCC(=O)OC\C([H])=C(/C)CCC=C(C)C)=C(\C)CCC=C(C)C > InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+ > ZPACYDRSPFRDHO-ROBAGEODSA-N > C27H44O2 > 400.647 > 400.334130657 > 1 > 73 > 51.46562729122815 > 0 > 0 > 0 > 0 > (2E)-3,7-dimethylocta-2,6-dien-1-yl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate > 7.36 > 8.178618713333332 > -5.59 > 0 > 0 > 0 > -7.046777120623486 > 26.3 > 131.7673 > 15 > 0 > 1.02e-03 g/l > gefarnate > 0 $$$$