60 65 0 0 1 0 0 0 0 0999 V2000 39.5458 -27.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5458 -25.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3538 -25.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0917 -25.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0917 -27.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3538 -27.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6676 -27.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9297 -27.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9297 -25.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6676 -25.1018 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 38.3538 -29.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8997 -25.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.1217 -25.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3137 -25.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6459 -25.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6459 -23.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3838 -22.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1217 -23.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.8379 -22.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.1217 -27.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.8379 -25.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0917 -30.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8997 -29.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7077 -30.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7077 -31.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8997 -32.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0917 -31.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5157 -29.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3238 -30.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4456 -32.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8997 -33.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.3538 -32.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1318 -29.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9398 -30.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1318 -27.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7478 -29.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5559 -30.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7478 -27.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3341 -28.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3345 -30.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5472 -30.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7594 -30.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7590 -28.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5464 -27.9061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.9614 -27.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5476 -32.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.1040 -30.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.9729 -30.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.1734 -28.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.3524 -27.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5649 -28.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7773 -27.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9897 -28.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3524 -26.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.9897 -30.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.2022 -30.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.4146 -30.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.4146 -28.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.2022 -27.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.6311 -30.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 2 10 1 0 0 0 6 11 1 0 0 0 4 12 1 0 0 0 9 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 13 18 1 0 0 0 16 19 1 0 0 0 8 20 1 0 0 0 15 21 1 0 0 0 22 11 1 1 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 22 27 1 0 0 0 24 28 1 1 0 0 28 29 1 0 0 0 25 30 1 6 0 0 26 31 1 1 0 0 27 32 1 6 0 0 29 33 1 0 0 0 33 34 1 0 0 0 33 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 39 20 1 6 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 39 44 1 0 0 0 43 45 1 6 0 0 41 46 1 6 0 0 40 47 1 1 0 0 42 48 1 1 0 0 45 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 2 0 0 0 52 53 1 0 0 0 50 54 2 0 0 0 53 55 2 0 0 0 55 56 1 0 0 0 56 57 2 0 0 0 57 58 1 0 0 0 58 59 2 0 0 0 53 59 1 0 0 0 57 60 1 0 0 0 M CHG 1 10 1 M END > CHEBI:80435 > Malonylshisonin > 2 > C39H39O21 > 843.71440 > 843.19783 > 1 > O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O > InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 > HCZDGTUAMVKZNE-KMKFZPLVSA-O > C16299 > C00006824 $$$$