Mrv1652306212101453D 90 94 0 0 0 0 999 V2000 -4.0309 -3.3050 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 -2.3711 -1.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 -1.0355 -1.3488 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8412 -0.8639 -2.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5948 0.1021 -3.1393 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8850 0.8676 -3.4930 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2645 1.6774 -2.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0881 -0.0547 -3.8547 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7632 -1.0475 -4.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3091 0.7833 -4.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4707 -0.7998 -2.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 0.9668 -2.6010 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5816 -0.0751 -1.9358 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6077 0.5293 -0.9054 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7557 1.6691 -1.5031 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3627 1.7570 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 0.6444 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 -0.4029 -0.2283 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0851 -1.3789 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 -1.1313 1.0064 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0018 -1.7592 1.8946 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4051 -1.0989 1.8111 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4021 -1.4899 2.9852 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9079 -1.0164 4.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -3.0040 3.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -3.6533 3.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 -2.9453 3.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9079 -3.6179 4.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -1.4183 3.4760 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3528 -1.1058 2.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 -0.7956 4.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 -0.9281 2.5897 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7730 0.5979 2.3466 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7887 0.9716 1.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2940 0.3867 -0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 1.1676 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 0.4337 -2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4818 2.2964 -0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 0.4338 1.4682 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6824 1.2737 2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0056 -3.3146 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5877 -4.3003 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 -3.0765 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 -0.8011 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 -0.4502 -4.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6721 1.5516 -4.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7676 1.0782 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0086 -1.7762 -4.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 -0.5358 -5.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6493 -1.6362 -5.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1675 0.1390 -4.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1020 1.4003 -5.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6288 1.4386 -3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6564 -1.2346 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 1.6824 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 1.5235 -3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 -0.5848 -2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 0.9803 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 2.6048 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 1.4432 -2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 2.6542 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -2.1448 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 -0.8609 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 -1.9135 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 -1.9156 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 -0.4321 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 -1.7819 2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 -2.8103 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 -1.5713 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -0.9722 4.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 -1.6924 5.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -0.0301 4.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -3.6066 2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 -4.7332 3.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2048 -1.5536 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3619 -1.5076 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5488 -0.0306 2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2911 -1.1605 5.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 0.2966 4.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 -1.0582 5.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 -1.3705 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7647 0.9502 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 1.1375 3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 2.0653 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1238 1.0785 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -0.4638 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 0.1724 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 1.4022 3.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 2.2920 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 0.8380 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 25 26 2 0 0 0 0 22 69 1 6 0 0 0 34 39 1 0 0 0 0 39 40 1 1 0 0 0 32 29 1 0 0 0 0 32 81 1 6 0 0 0 22 39 1 0 0 0 0 29 30 1 6 0 0 0 29 27 1 0 0 0 0 29 31 1 0 0 0 0 34 35 1 0 0 0 0 23 24 1 1 0 0 0 26 27 1 0 0 0 0 14 58 1 1 0 0 0 13 12 1 0 0 0 0 20 18 1 0 0 0 0 23 32 1 0 0 0 0 18 17 1 0 0 0 0 23 22 1 0 0 0 0 12 5 1 0 0 0 0 5 4 1 0 0 0 0 4 3 1 0 0 0 0 3 13 1 0 0 0 0 5 6 1 0 0 0 0 22 21 1 0 0 0 0 8 9 1 0 0 0 0 39 17 1 0 0 0 0 8 10 1 0 0 0 0 8 6 1 0 0 0 0 6 7 1 0 0 0 0 17 16 2 0 0 0 0 16 15 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 5 45 1 6 0 0 0 20 21 1 0 0 0 0 13 57 1 6 0 0 0 32 33 1 0 0 0 0 3 2 1 0 0 0 0 23 25 1 0 0 0 0 2 1 1 0 0 0 0 18 19 1 6 0 0 0 35 36 1 0 0 0 0 14 13 1 0 0 0 0 36 37 1 0 0 0 0 33 34 1 0 0 0 0 36 38 2 0 0 0 0 27 28 2 0 0 0 0 8 11 1 1 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 84 1 6 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 16 61 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 30 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 31 80 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 3 44 1 1 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 6 46 1 6 0 0 0 7 47 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 11 54 1 0 0 0 0 M END > NP0041981 > NP-MRD > [H]O[C@@]([H])([C@]1([H])O[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C33H50O7/c1-18(34)39-26-17-24-29(2,3)25(35)13-15-32(24,7)23-12-14-31(6)20(10-11-22(31)33(23,26)8)19-16-21(40-28(19)38-9)27(36)30(4,5)37/h11,13,15,19-21,23-24,26-28,36-37H,10,12,14,16-17H2,1-9H3/t19-,20-,21+,23+,24-,26+,27-,28+,31-,32+,33-/m0/s1 > FNORVRUYDMBCID-XOTPFMGDSA-N > C33H50O7 > 558.756 > 558.35565395 > 6 > 90 > 63.83819169995977 > 1 > 2 > 0 > 0 > (1R,2R,7R,9R,10R,14S,15S)-14-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate > 5.07 > 4.2741839813333335 > -5.55 > 1 > 5 > 0 > 15.09942127729288 > 13.050987502857854 > -3.1256174987331224 > 102.29000000000002 > 153.6363 > 6 > 0 > 1.56e-03 g/l > (1R,2R,7R,9R,10R,14S,15S)-14-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate > 0 > NP0041981 > brujavanone H $$$$