Mrv1652307042106593D 84 84 0 0 0 0 999 V2000 2.5193 0.3836 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 1.7583 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 2.8623 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 2.8754 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8264 1.7696 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 1.8980 1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0140 0.7770 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2173 0.9152 1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5648 2.2560 2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2253 -0.1300 1.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3538 0.1099 2.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9858 -1.4269 1.4583 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9979 -2.4493 1.4752 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5371 -3.6819 2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3563 -2.8868 0.0475 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8303 -1.7958 -0.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 2.0099 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 1.1159 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1144 -0.2244 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 1.5812 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 0.9838 -1.6620 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0400 1.8942 -2.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 -0.4016 -2.0192 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5424 -1.1830 -0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 -0.6723 -2.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4944 -1.9642 -3.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2714 0.0079 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6998 -0.2090 -2.2638 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0928 -0.9026 -3.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5278 -0.5536 -1.0324 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4700 0.5614 0.0040 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2938 0.1968 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6178 0.5565 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4309 0.2533 2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9196 -0.4368 3.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5912 -0.8024 3.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 -0.4810 2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -0.3675 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 0.1031 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 0.2312 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 3.8344 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 3.8274 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 0.8081 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3549 2.8273 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7362 -0.1592 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3706 3.0051 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6543 2.3120 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0287 2.4428 3.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0649 -1.6719 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9226 -2.0936 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8483 -3.5208 3.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9205 -4.6196 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4183 -3.6312 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0657 -3.7219 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4186 -3.2598 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0512 -1.2761 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 3.0909 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1932 -0.2003 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 -0.4289 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 -1.0719 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 2.7091 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 1.2246 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0805 2.1908 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 2.8168 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 1.3269 -3.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2702 -0.8531 -2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 -0.6665 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 -2.6648 -2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2822 -1.8633 -4.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3847 -2.4869 -2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0368 0.8570 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0670 0.8967 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9917 -0.3775 -4.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3481 -0.8904 -4.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 -1.9321 -3.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5784 -0.6974 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0361 -1.4337 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4366 0.7281 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8294 1.5246 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0212 1.0989 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4655 0.5100 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5560 -0.6812 4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1575 -1.3373 4.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7426 -0.7729 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 2 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 1 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 1 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 6 0 0 0 24 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 6 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 33 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 37 84 1 0 0 0 0 M END > NP0014012 > NP-MRD > [H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\[H])/C(=C(\[H])/C(=C(\[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] > InChI=1S/C33H47NO3/c1-24(14-10-8-11-15-27(4)33(37)34-30(7)23-35)20-26(3)22-29(6)32(36)28(5)21-25(2)18-19-31-16-12-9-13-17-31/h8-17,20-22,25,29-30,32,35-36H,18-19,23H2,1-7H3,(H,34,37)/b11-8+,14-10-,24-20+,26-22+,27-15+,28-21+/t25-,29+,30-,32-/m0/s1 > YWBONLGXUIGNRQ-FHBDNTSSSA-N > C33H47NO3 > 505.743 > 505.355594377 > 3 > 84 > 63.700557083782726 > 0 > 3 > 0 > 0 > (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide > 6.27 > 6.602329576333332 > -6.01 > 0 > 1 > 0 > 16.19280344183005 > 15.045352553091135 > -0.12651810324270352 > 69.56 > 162.82669999999996 > 14 > 0 > 4.98e-04 g/l > (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide > 0 > NP0014012 > Phenalamide B $$$$