Mrv1652307282022142D 61 68 0 0 1 0 999 V2000 -0.9522 2.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 1.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 4.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 -1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 -2.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 2.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5603 -4.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -4.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 -2.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 1.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 3.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 -3.1578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3306 1.2192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5765 1.9189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0294 -1.8155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9635 -0.2293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5595 0.4900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5425 -0.9388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1017 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 -0.2097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5506 1.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -3.2883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7176 -0.9290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4202 -2.3405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7346 0.4998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9805 1.1996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5989 -3.5796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5087 -0.0286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8512 -1.7431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7685 3.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -1.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 2.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 2.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 0.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 -4.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 -0.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 1.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 -0.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 -3.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 -0.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 2.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 1.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -2.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 -1.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 3.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 -3.2149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 1.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 1.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 -1.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -0.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1555 1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 -0.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -0.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -3.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 10 9 2 0 0 0 0 15 2 1 0 0 0 0 15 8 2 0 0 0 0 16 3 1 0 0 0 0 17 11 1 0 0 0 0 18 12 1 0 0 0 0 19 12 1 0 0 0 0 20 11 1 0 0 0 0 22 21 1 0 0 0 0 23 21 1 0 0 0 0 24 15 1 0 0 0 0 29 4 1 6 0 0 0 29 23 1 0 0 0 0 29 25 1 0 0 0 0 30 5 1 6 0 0 0 30 17 1 0 0 0 0 31 14 1 6 0 0 0 31 18 1 0 0 0 0 31 22 1 0 0 0 0 31 25 1 0 0 0 0 32 13 1 0 0 0 0 32 19 1 0 0 0 0 32 22 1 0 0 0 0 32 26 1 6 0 0 0 33 9 1 0 0 0 0 33 17 1 0 0 0 0 33 28 1 0 0 0 0 34 25 1 0 0 0 0 34 27 1 1 0 0 0 35 20 1 0 0 0 0 29 35 1 1 0 0 0 35 30 1 0 0 0 0 36 16 2 0 0 0 0 23 37 1 1 0 0 0 38 24 2 0 0 0 0 39 26 2 0 0 0 0 40 27 2 0 0 0 0 33 41 1 6 0 0 0 34 42 1 6 0 0 0 43 6 1 0 0 0 0 43 26 1 0 0 0 0 44 7 1 0 0 0 0 44 27 1 0 0 0 0 45 10 1 0 0 0 0 45 28 1 0 0 0 0 46 13 1 0 0 0 0 46 21 1 0 0 0 0 47 14 1 0 0 0 0 47 34 1 0 0 0 0 48 16 1 0 0 0 0 19 48 1 1 0 0 0 18 49 1 1 0 0 0 49 24 1 0 0 0 0 50 20 1 0 0 0 0 50 28 1 0 0 0 0 51 30 1 0 0 0 0 35 51 1 1 0 0 0 52 8 1 0 0 0 0 17 53 1 1 0 0 0 18 54 1 6 0 0 0 19 55 1 6 0 0 0 20 56 1 1 0 0 0 21 57 1 6 0 0 0 22 58 1 1 0 0 0 23 59 1 6 0 0 0 25 60 1 1 0 0 0 28 61 1 6 0 0 0 M END > CDB006186 > CDB > [H]\C(C)=C(\C)C(=O)O[C@@]1([H])C[C@@]([H])(OC(C)=O)[C@]2(CO[C@]3([H])[C@]2([H])[C@]11CO[C@](O)(C(=O)OC)[C@@]1([H])[C@@](C)([C@]3([H])O)[C@]12O[C@@]1(C)[C@@]1([H])C[C@]2([H])O[C@]2([H])OC=C[C@]12O)C(=O)OC > InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1 > FTNJWQUOZFUQQJ-NDAWSKJSSA-N > C35H44O16 > 720.721 > 720.262935337 > 12 > 95 > 70.3540331781818 > 0 > 3 > 0 > 0 > 4,11-dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-(acetyloxy)-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0^{2,6}.0^{9,11}]dodec-3-en-9-yl]-6-methyl-14-{[(2E)-2-methylbut-2-enoyl]oxy}-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecane-4,11-dicarboxylate > 1.53 > -0.13216088566666798 > -2.87 > 1 > 8 > 0 > 12.267823359991683 > 9.42915769108851 > -3.396151453593199 > 215.33999999999992 > 166.23890000000006 > 10 > 0 > 9.80e-01 g/l > 4,11-dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-(acetyloxy)-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0^{2,6}.0^{9,11}]dodec-3-en-9-yl]-6-methyl-14-{[(2E)-2-methylbut-2-enoyl]oxy}-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecane-4,11-dicarboxylate > 0 > CDB006186 > Azadirachtin $$$$