Mrv1652306202121443D 85 88 0 0 0 0 999 V2000 3.0643 2.2403 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 2.4500 -0.1779 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4691 1.8105 0.4984 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2204 2.3022 1.9554 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4773 1.1515 2.7071 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9648 0.1948 1.5998 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3101 0.7883 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 -1.2503 1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 -1.5978 3.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 -2.9877 3.5806 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8184 -4.0688 2.5274 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3746 -5.4917 2.8847 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6334 -6.0223 4.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8776 -5.5652 3.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -6.4553 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 -7.6133 1.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 -5.9713 0.3266 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6940 -4.6507 0.0565 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0676 -3.5347 1.0642 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5270 -3.0891 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 -2.3033 0.8796 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0396 -1.7020 -0.5463 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1666 -0.4357 -0.7227 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2412 0.2638 0.5917 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5326 -0.4126 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 2.0836 -1.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5946 2.3705 -2.3028 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 2.8942 -2.4423 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5144 4.2594 -2.6099 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 2.3272 -3.8154 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4373 3.1882 -4.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 2.1175 -4.9501 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0271 1.4624 -6.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 3.4109 -5.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3087 1.2154 -4.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 3.0574 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 2.2360 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 1.3117 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 3.5320 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3716 2.2115 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 2.5898 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 3.1899 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 0.6580 3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 1.5323 3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 1.8542 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0947 0.6976 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 0.2863 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8902 -0.8372 3.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 -3.2302 4.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2293 -2.9587 3.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -4.1934 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9406 -7.0462 4.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -5.4092 5.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -6.0433 3.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 -6.5935 3.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1522 -4.9405 4.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5047 -5.2829 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0342 -6.7213 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 -5.9021 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -4.3389 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 -4.8207 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 -2.7184 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 -2.2915 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 -3.9053 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -2.7192 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -2.4563 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 -1.4657 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 -0.7106 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 0.2583 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 0.1306 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 -0.4746 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -1.4321 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 1.0141 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 1.8374 -3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 2.9469 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 4.2393 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 1.3530 -3.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 4.0943 -4.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 0.5047 -5.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 2.1031 -6.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 1.2366 -6.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 4.1698 -5.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 3.8298 -4.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 3.2145 -6.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 0.9502 -5.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 3 2 1 0 0 0 0 2 26 1 0 0 0 0 9 8 2 0 0 0 0 21 8 1 0 0 0 0 12 11 1 0 0 0 0 19 18 1 0 0 0 0 19 11 1 0 0 0 0 2 1 1 0 0 0 0 26 28 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 21 22 1 0 0 0 0 15 16 2 0 0 0 0 8 6 1 0 0 0 0 19 20 1 1 0 0 0 23 22 1 0 0 0 0 12 13 1 1 0 0 0 23 24 1 0 0 0 0 3 40 1 6 0 0 0 12 14 1 0 0 0 0 24 6 1 0 0 0 0 11 51 1 6 0 0 0 17 15 1 0 0 0 0 21 65 1 1 0 0 0 17 18 1 0 0 0 0 24 25 1 1 0 0 0 15 12 1 0 0 0 0 28 29 1 0 0 0 0 19 21 1 0 0 0 0 30 32 1 0 0 0 0 11 10 1 0 0 0 0 32 33 1 0 0 0 0 6 5 1 0 0 0 0 32 34 1 0 0 0 0 5 4 1 0 0 0 0 32 35 1 1 0 0 0 4 3 1 0 0 0 0 6 7 1 6 0 0 0 3 24 1 0 0 0 0 26 27 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 9 48 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 2 39 1 6 0 0 0 26 73 1 1 0 0 0 28 75 1 1 0 0 0 30 77 1 1 0 0 0 31 78 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 29 76 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 85 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 27 74 1 0 0 0 0 M END > NP0036606 > NP-MRD > [H]O[C@@]([H])([C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C30H50O5/c1-17(23(32)24(33)25(34)27(4,5)35)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25,32-35H,10-16H2,1-8H3/t17-,18+,19+,21+,23-,24+,25+,28-,29+,30-/m1/s1 > VJZLXWOKCKPDRO-QJZFJMQFSA-N > C30H50O5 > 490.725 > 490.36582471 > 5 > 85 > 57.46320569365341 > 1 > 4 > 0 > 0 > (1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one > 4.68 > 4.101565756666666 > -4.73 > 0 > 4 > 0 > 13.841754978640271 > 12.724074222053659 > -3.127451200017463 > 97.99000000000001 > 138.9826 > 5 > 1 > 9.19e-03 g/l > (1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one > 0 > NP0036606 > toonaciliatavarin E $$$$