Mrv1652306212100043D 103107 0 0 0 0 999 V2000 6.1996 -0.2751 -3.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 -0.9835 -3.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7097 -0.5157 -3.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 -1.2200 -3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 -0.7533 -3.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 -1.4181 -3.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -2.6203 -2.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 -0.9208 -3.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 -1.6448 -3.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 -2.7632 -2.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7433 -0.8693 -3.3245 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9801 -1.6602 -2.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 -0.5708 -4.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 -0.7141 -5.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 0.0228 -5.4031 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8553 -0.9654 -6.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 1.2047 -6.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 0.3663 -4.1943 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2990 1.2462 -3.1280 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5832 2.6809 -3.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 0.5333 -2.6442 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8046 0.4783 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 0.4050 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1066 0.3231 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4498 0.1430 1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 0.3960 2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5925 0.3288 3.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 0.0098 3.9412 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 0.6651 4.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0345 0.3275 6.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 1.2368 4.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5025 1.5082 5.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 1.5485 2.9888 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2077 3.0340 2.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 1.2599 2.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 0.1960 1.9868 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9431 0.8509 0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 -0.5691 1.8850 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1396 -1.3504 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 -1.5765 3.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 -2.1636 3.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 -1.8973 3.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 -2.8884 4.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -3.5937 5.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 -3.3835 5.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -4.3440 6.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 -4.8009 7.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -5.7651 8.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 -6.2521 9.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 -1.1517 3.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -0.9418 4.7408 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 -0.6122 2.4315 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3225 -1.7448 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 0.2998 2.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 0.6293 1.9580 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7209 -0.0565 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 -0.9096 -3.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 0.6688 -3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 -1.9317 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 0.4328 -3.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5694 -2.1684 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 0.1976 -3.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -3.0313 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9267 -1.9715 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 -2.5728 -3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8944 -1.0717 -3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 -1.9588 -5.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 -0.5889 -6.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 -1.0910 -7.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 0.9789 -6.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 0.9115 -4.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 1.3639 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 3.2917 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 3.1393 -4.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3849 2.7347 -4.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4601 1.1409 -3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 0.4846 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 0.3742 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5546 -0.0052 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9362 0.8870 6.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -0.7431 6.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 0.5626 6.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 1.8061 4.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3321 3.6607 3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 3.2897 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 3.3153 2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 1.1411 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -0.7130 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 -2.1961 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 -1.7736 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 -3.2410 4.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 -2.9511 5.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 -4.8141 6.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -4.3284 7.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 -6.2414 8.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -6.0986 10.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7959 -5.7323 9.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 -7.3223 9.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3172 -2.1080 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6523 -2.6072 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 -1.4013 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 0.1675 3.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 1.1611 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 3 2 2 0 0 0 0 11 13 1 0 0 0 0 38 55 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 33 55 1 0 0 0 0 2 1 1 0 0 0 0 18 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 2 0 0 0 0 18 19 1 0 0 0 0 33 31 1 0 0 0 0 55 26 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 29 31 2 0 0 0 0 8 9 1 0 0 0 0 50 51 2 0 0 0 0 18 71 1 6 0 0 0 52 54 1 1 0 0 0 11 9 1 0 0 0 0 52 53 1 0 0 0 0 15 16 1 0 0 0 0 38 39 1 6 0 0 0 13 15 1 0 0 0 0 55103 1 6 0 0 0 19 20 1 0 0 0 0 33 34 1 6 0 0 0 8 6 2 0 0 0 0 27 28 2 0 0 0 0 15 17 1 6 0 0 0 31 32 1 0 0 0 0 21 11 1 0 0 0 0 29 30 1 0 0 0 0 21 76 1 6 0 0 0 36 37 1 6 0 0 0 6 5 1 0 0 0 0 40 41 2 0 0 0 0 21 22 1 0 0 0 0 26 24 2 0 0 0 0 15 18 1 0 0 0 0 24 23 1 0 0 0 0 23 22 2 0 0 0 0 5 4 2 0 0 0 0 24 25 1 0 0 0 0 19 21 1 0 0 0 0 42 43 2 0 0 0 0 4 3 1 0 0 0 0 43 45 1 0 0 0 0 38 40 1 0 0 0 0 45 46 2 0 0 0 0 36 52 1 0 0 0 0 46 47 1 0 0 0 0 52 50 1 0 0 0 0 47 48 2 0 0 0 0 50 42 1 0 0 0 0 48 49 1 0 0 0 0 42 40 1 0 0 0 0 11 12 1 1 0 0 0 36 38 1 0 0 0 0 43 44 1 0 0 0 0 19 72 1 1 0 0 0 5 62 1 0 0 0 0 4 61 1 0 0 0 0 3 60 1 0 0 0 0 2 59 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 7 63 1 0 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 16 69 1 0 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 17 70 1 0 0 0 0 22 77 1 0 0 0 0 54102 1 0 0 0 0 53 99 1 0 0 0 0 53100 1 0 0 0 0 53101 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 32 83 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 37 87 1 0 0 0 0 23 78 1 0 0 0 0 25 79 1 0 0 0 0 45 92 1 0 0 0 0 46 93 1 0 0 0 0 47 94 1 0 0 0 0 48 95 1 0 0 0 0 49 96 1 0 0 0 0 49 97 1 0 0 0 0 49 98 1 0 0 0 0 12 64 1 0 0 0 0 12 65 1 0 0 0 0 12 66 1 0 0 0 0 44 91 1 0 0 0 0 M END > NP0039721 > NP-MRD > [H]O\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])=C1/C(=O)[C@@]2(C([H])([H])[H])[C@@]3([H])\C(=C(\O[H])/C(/[H])=C(\[H])[C@@]4([H])[C@]([H])(C([H])([H])[H])[C@@]5([H])\C(=C(\O[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[H])C(=O)[C@@]4(C(=O)[C@]5(O[H])C([H])([H])[H])C([H])([H])[H])C(=O)C(=C(O[H])[C@]3(O[C@@]2(O[H])[C@@](O[H])(C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C42H48O13/c1-10-12-14-16-23(43)26-29-20(3)22(37(5,33(26)48)36(51)39(29,7)52)18-19-25(45)27-30(46)21(4)32(47)40(8)31(27)38(6)34(49)28(24(44)17-15-13-11-2)35(50)41(9,53)42(38,54)55-40/h10-20,22,29,31,43-45,47,52-54H,1-9H3/b12-10+,13-11+,16-14+,17-15+,19-18+,26-23-,27-25+,28-24+/t20-,22-,29-,31+,37+,38+,39-,40-,41-,42+/m0/s1 > GOTBBVGAWIKHAG-AUPKMUEQSA-N > C42H48O13 > 760.833 > 760.309491606 > 13 > 103 > 79.71566112782241 > 0 > 7 > 0 > 0 > (1R,2R,4E,6S,7R,9S,13Z)-6,7,10-trihydroxy-13-[(2E)-1-hydroxy-3-[(1R,2S,3S,4S,5S,8Z)-5-hydroxy-8-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,3,5-trimethyl-6,7-dioxobicyclo[2.2.2]octan-2-yl]prop-2-en-1-ylidene]-4-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-10-ene-3,5,12-trione > 2.66 > 4.548630306666665 > -5.57 > 1 > 5 > -2 > 3.9022166066044437 > 3.1713543705827547 > -3.7099027087300422 > 236.18999999999994 > 211.00560000000007 > 6 > 0 > 2.03e-03 g/l > (1R,2R,4E,6S,7R,9S,13Z)-6,7,10-trihydroxy-13-[(2E)-1-hydroxy-3-[(1R,2S,3S,4S,5S,8Z)-5-hydroxy-8-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,3,5-trimethyl-6,7-dioxobicyclo[2.2.2]octan-2-yl]prop-2-en-1-ylidene]-4-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-10-ene-3,5,12-trione > 0 > NP0039721 > trisorbicillinone B $$$$