Mrv1652306202121433D 87 91 0 0 0 0 999 V2000 0.0806 -5.4847 2.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 -4.2058 2.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 -4.1294 3.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -3.1619 2.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -1.8389 2.8312 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8749 -1.5204 3.9383 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3169 -1.4389 3.3908 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4295 -1.4388 4.4960 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3340 -0.2932 5.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 -2.7707 5.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 -1.3720 3.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8495 -1.6752 4.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 -0.8782 2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8865 -0.4054 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 -0.3324 2.2739 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2918 1.1098 2.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 -0.6872 1.1302 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4816 0.1654 -0.1785 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5908 -0.3001 -0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 0.1233 -1.0907 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5834 -1.1690 -0.9641 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1807 -2.4166 -1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 -1.3060 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -1.7690 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -1.9317 -0.7397 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9957 -1.0635 -1.6467 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1415 -1.4546 -3.1483 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2953 -0.5952 -4.0911 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6878 0.7726 -3.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 0.9906 -4.4999 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2767 2.5288 -4.4518 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2411 3.0998 -3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 2.9607 -5.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 3.1523 -5.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0607 0.1320 -3.7285 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3318 0.1570 -4.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 -1.3280 -3.6377 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0938 -0.8285 1.6427 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7036 0.5197 2.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 -5.6520 2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 -5.4425 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -6.3175 2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 -1.8307 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5969 -0.6004 4.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 -2.3207 4.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 -2.3939 2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 -0.4470 6.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 -0.2206 5.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 0.6746 5.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -3.6337 4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 -2.8660 5.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 -2.8516 5.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9354 -0.8790 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0980 0.0022 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 1.1694 3.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 1.5472 3.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 1.7952 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 -1.6971 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 1.2128 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6924 0.3005 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 0.2870 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 0.9795 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -3.3152 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 -2.2987 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -2.6397 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 -1.9413 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9214 -1.5472 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -2.9864 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3366 -0.0232 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -2.5028 -3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 -0.9317 -5.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 -0.6625 -3.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 0.6946 -5.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 4.1957 -3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 2.7556 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 2.8303 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 4.0502 -5.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 2.5393 -6.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 2.6622 -4.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 2.6810 -4.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 0.5199 -2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9467 -0.3784 -3.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -1.9045 -3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 -1.7865 -4.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 1.3305 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 0.4472 2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 0.8454 3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 15 14 1 0 0 0 0 15 7 1 0 0 0 0 27 28 1 0 0 0 0 37 35 1 0 0 0 0 35 30 1 0 0 0 0 30 29 1 0 0 0 0 29 28 1 0 0 0 0 17 18 1 0 0 0 0 11 12 2 0 0 0 0 38 23 1 0 0 0 0 5 4 1 0 0 0 0 20 18 1 0 0 0 0 15 16 1 1 0 0 0 20 21 1 0 0 0 0 8 9 1 1 0 0 0 38 39 1 1 0 0 0 21 23 1 0 0 0 0 26 69 1 6 0 0 0 13 11 1 0 0 0 0 8 10 1 0 0 0 0 13 14 2 0 0 0 0 7 46 1 6 0 0 0 11 8 1 0 0 0 0 17 58 1 6 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 7 6 1 0 0 0 0 21 22 1 6 0 0 0 23 24 2 0 0 0 0 27 70 1 1 0 0 0 24 25 1 0 0 0 0 35 36 1 0 0 0 0 25 26 1 0 0 0 0 30 31 1 0 0 0 0 26 21 1 0 0 0 0 31 32 1 0 0 0 0 6 5 1 0 0 0 0 31 33 1 0 0 0 0 26 27 1 0 0 0 0 31 34 1 6 0 0 0 27 37 1 0 0 0 0 4 2 1 0 0 0 0 5 38 1 0 0 0 0 2 1 1 0 0 0 0 17 38 1 0 0 0 0 2 3 2 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 5 43 1 1 0 0 0 18 59 1 1 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 35 81 1 1 0 0 0 30 73 1 6 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 19 60 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 36 82 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 34 80 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 M END > NP0036603 > NP-MRD > [H]O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])O[C@@]1([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[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] > InChI=1S/C32H48O7/c1-17(33)39-25-14-23-28(2,3)24(36)11-12-30(23,6)26-21(35)15-31(7)19(9-10-22(31)32(25,26)8)18-13-20(34)27(38-16-18)29(4,5)37/h10-12,18-21,23,25-27,34-35,37H,9,13-16H2,1-8H3/t18-,19+,20-,21-,23+,25-,26-,27-,30+,31+,32-/m1/s1 > SYXDKQWRJLIHHO-QGJRNOJXSA-N > C32H48O7 > 544.729 > 544.340003886 > 6 > 87 > 60.787263826528296 > 1 > 3 > 0 > 0 > (1R,2S,7R,9R,10R,14S,15S,17R)-17-hydroxy-14-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-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 > 3.62 > 2.800867355333333 > -4.97 > 0 > 5 > 0 > 14.436675992399518 > 13.821220470757424 > -2.8591929678269112 > 113.29000000000002 > 149.3925 > 4 > 0 > 5.88e-03 g/l > (1R,2S,7R,9R,10R,14S,15S,17R)-17-hydroxy-14-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-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 > NP0036603 > toonaciliatavarin B $$$$