Mrv1652307282022242D 84 90 0 0 1 0 999 V2000 12.5599 0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0313 -0.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -2.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8610 -2.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3707 2.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 4.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6919 -2.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1633 -3.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6547 -6.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 -6.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9087 0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9075 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0873 -0.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1910 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 2.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5492 0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3524 -5.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 -4.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4267 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1444 0.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7944 -1.7187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2098 -1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6064 1.7795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9705 3.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5787 -3.6303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3990 -3.7450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7184 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2004 0.0304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6624 1.3542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5958 2.0567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1167 -4.9541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5216 -4.8728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7013 -4.7582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9835 -3.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2429 2.9901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2299 -4.1369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4455 -2.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4933 0.9623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2858 -4.5622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2158 2.1656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2469 1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0778 1.1582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8315 1.7461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5423 3.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9942 -3.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 0.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 2.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7679 -5.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4084 -5.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8144 -3.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7478 -3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0112 1.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 -3.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9370 -5.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9647 0.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7290 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4921 -0.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 -0.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4827 1.2395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7956 -0.0509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1432 -1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2576 1.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3430 -3.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0501 -4.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8515 -0.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 2.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3516 2.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8810 -4.6435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1727 -5.3794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4656 -4.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 -2.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 3.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0471 -4.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -2.5359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3801 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6347 -4.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 2.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 16 15 1 0 0 0 0 18 17 2 0 0 0 0 25 2 1 6 0 0 0 25 11 1 0 0 0 0 26 3 1 1 0 0 0 26 13 1 0 0 0 0 27 4 1 0 0 0 0 27 15 2 0 0 0 0 28 5 1 6 0 0 0 28 17 1 0 0 0 0 29 6 1 0 0 0 0 29 19 2 0 0 0 0 30 7 1 1 0 0 0 31 8 1 1 0 0 0 32 14 2 0 0 0 0 32 24 1 0 0 0 0 33 16 1 0 0 0 0 33 20 1 0 0 0 0 34 20 1 0 0 0 0 34 23 1 0 0 0 0 35 19 1 0 0 0 0 36 21 1 0 0 0 0 37 22 1 0 0 0 0 38 21 1 0 0 0 0 39 22 1 0 0 0 0 40 29 1 0 0 0 0 41 30 1 0 0 0 0 41 36 1 0 0 0 0 42 26 1 0 0 0 0 42 27 1 0 0 0 0 43 25 1 1 0 0 0 43 28 1 0 0 0 0 44 31 1 0 0 0 0 44 37 1 0 0 0 0 45 40 1 0 0 0 0 46 35 1 0 0 0 0 47 18 1 0 0 0 0 47 23 1 0 0 0 0 48 32 1 0 0 0 0 48 35 1 0 0 0 0 48 45 1 0 0 0 0 40 49 1 6 0 0 0 41 50 1 6 0 0 0 51 46 2 0 0 0 0 48 52 1 1 0 0 0 53 9 1 0 0 0 0 36 53 1 1 0 0 0 54 10 1 0 0 0 0 37 54 1 1 0 0 0 55 24 1 0 0 0 0 55 45 1 0 0 0 0 56 30 1 0 0 0 0 56 38 1 0 0 0 0 57 31 1 0 0 0 0 57 39 1 0 0 0 0 58 34 1 0 0 0 0 58 46 1 0 0 0 0 39 59 1 6 0 0 0 42 59 1 1 0 0 0 38 60 1 1 0 0 0 44 60 1 1 0 0 0 61 33 1 0 0 0 0 47 61 1 6 0 0 0 62 43 1 0 0 0 0 62 47 1 0 0 0 0 63 12 1 0 0 0 0 64 13 1 0 0 0 0 65 14 1 0 0 0 0 66 15 1 0 0 0 0 25 67 1 1 0 0 0 26 68 1 6 0 0 0 28 69 1 1 0 0 0 30 70 1 6 0 0 0 31 71 1 6 0 0 0 33 72 1 1 0 0 0 34 73 1 1 0 0 0 35 74 1 6 0 0 0 36 75 1 6 0 0 0 37 76 1 6 0 0 0 38 77 1 1 0 0 0 39 78 1 1 0 0 0 40 79 1 1 0 0 0 41 80 1 1 0 0 0 42 81 1 6 0 0 0 43 82 1 6 0 0 0 44 83 1 1 0 0 0 45 84 1 1 0 0 0 M END > CDB006276 > CDB > [H]\C1=C(C)/[C@@]([H])(O[C@@]2([H])C[C@]([H])(OC)[C@@]([H])(O[C@@]3([H])C[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(C)O2)[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C2/CO[C@]3([H])[C@]([H])(O)C(C)=C[C@@]([H])(C(=O)O[C@@]4([H])C[C@@]([H])(C1)O[C@@]1(C4)O[C@]([H])([C@@]([H])(C)CC)[C@@]([H])(C)C=C1)[C@]23O > InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 > RRZXIRBKKLTSOM-XPNPUAGNSA-N > C48H72O14 > 873.09 > 872.492206998 > 13 > 134 > 95.15482613663802 > 0 > 3 > 0 > 0 > (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one > 4.22 > 5.848432925000001 > -5.08 > 1 > 7 > 0 > 13.169097735979488 > 12.467904935832085 > -3.449075134180017 > 170.05999999999997 > 231.17980000000003 > 8 > 0 > 7.24e-03 g/l > (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one > 0 > CDB006276 > Avermectin B1a $$$$