Mrv1652306202121033D 82 85 0 0 0 0 999 V2000 4.9187 1.7704 -3.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 0.2698 -3.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0475 -0.2438 -2.5323 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1772 0.3781 -1.1384 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9583 0.1318 -0.2476 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1532 0.7504 1.1421 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9506 0.5190 2.0567 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7132 1.2162 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 2.3162 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 0.4353 1.7606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 0.8808 1.1420 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8027 0.4827 2.0527 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7728 1.4297 3.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 0.4448 1.2653 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3901 1.7492 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 -0.6632 0.1435 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3016 -1.0165 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3687 -1.6674 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5241 -2.0474 -0.9719 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6488 -3.4603 -0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 -2.0345 1.3950 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7253 -1.3048 2.4485 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5341 -2.0426 2.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 -1.1632 3.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9569 -2.0869 4.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 0.2131 4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8463 0.6093 5.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7669 0.9350 3.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 0.1707 2.0774 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8599 -0.3736 -0.7932 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4702 -1.1235 -0.6978 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7381 -2.1842 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 -1.4683 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 0.3550 -0.2877 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0488 1.2394 -1.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 2.3862 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 3.2190 -2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 2.6783 -1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 2.3298 -2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8774 2.0773 -4.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 2.0559 -4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -0.0018 -2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -0.2411 -4.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 -0.0697 -3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9491 -1.3316 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0644 -0.0500 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3648 1.4545 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 0.5615 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 -0.9467 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 0.3112 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 1.8259 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 0.9022 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 -0.5574 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 1.9780 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -0.5098 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 2.4224 3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 1.5605 3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3439 1.0213 4.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 1.9064 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 -1.6021 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -0.7740 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4594 -1.6137 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3865 -1.7095 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7810 -3.8143 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6357 -1.8304 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 -3.1190 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 -2.8724 3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6880 1.6770 5.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9186 0.4082 5.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 0.0524 6.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 2.0039 3.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 0.5160 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2047 -0.0714 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 -2.3174 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -1.9672 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -3.1415 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 -0.7530 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 -1.4890 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 -2.4563 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8096 4.1613 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 3.4455 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 2.6885 -3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 31 33 1 6 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 21 18 1 0 0 0 0 19 20 1 0 0 0 0 14 16 1 0 0 0 0 11 10 1 0 0 0 0 16 17 1 0 0 0 0 16 60 1 1 0 0 0 29 14 1 0 0 0 0 22 23 1 1 0 0 0 29 28 1 0 0 0 0 12 13 1 0 0 0 0 28 26 2 0 0 0 0 34 35 1 6 0 0 0 26 24 1 0 0 0 0 30 73 1 6 0 0 0 24 22 1 0 0 0 0 14 15 1 6 0 0 0 22 21 1 0 0 0 0 29 72 1 6 0 0 0 24 25 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 26 27 1 0 0 0 0 10 8 1 0 0 0 0 30 34 1 0 0 0 0 8 7 1 0 0 0 0 31 30 1 0 0 0 0 7 6 1 0 0 0 0 34 31 1 0 0 0 0 6 5 1 0 0 0 0 14 12 1 0 0 0 0 5 4 1 0 0 0 0 16 30 1 0 0 0 0 4 3 1 0 0 0 0 34 11 1 0 0 0 0 3 2 1 0 0 0 0 11 12 1 0 0 0 0 2 1 1 0 0 0 0 31 32 1 0 0 0 0 36 38 2 0 0 0 0 22 29 1 0 0 0 0 8 9 2 0 0 0 0 17 61 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 11 54 1 6 0 0 0 12 55 1 1 0 0 0 28 71 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 23 67 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 15 59 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 M END > NP0035678 > NP-MRD > [H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])[H])([C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@@]2(O[H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C30H44O8/c1-7-8-9-10-11-12-23(33)37-26-18(3)29(36)21(24-27(5,6)30(24,26)38-19(4)32)14-20(16-31)15-28(35)22(29)13-17(2)25(28)34/h13-14,18,21-22,24,26,31,35-36H,7-12,15-16H2,1-6H3/t18-,21+,22-,24-,26-,28-,29-,30-/m1/s1 > SGGSFXYVDVXEDS-UZDJWKIJSA-N > C30H44O8 > 532.674 > 532.303618377 > 6 > 82 > 58.52026191532492 > 0 > 3 > 0 > 0 > (1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl octanoate > 3.60 > 3.024747248333332 > -4.62 > 1 > 4 > 0 > 13.933225775162544 > 12.570370247698069 > -2.731613546488827 > 130.36 > 141.7123 > 11 > 0 > 1.27e-02 g/l > (1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl octanoate > 0 > NP0035678 > 12-O-octanoylphorbol-13-acetate $$$$