CDK 1018121544 94104 0 0 0 0 0 0 0 0999 V2000 10.3339 -2.3109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0360 -2.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7530 -2.3425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7718 -1.5202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0674 -1.0944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3440 -1.4908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6391 -1.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0847 -0.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4926 -1.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4561 -2.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1957 -1.5508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1755 -2.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8745 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5976 -2.4037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6173 -1.5807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9139 -1.1499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3887 -1.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9304 -0.3278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2990 -2.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3394 -1.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6148 -2.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3127 -3.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -5.6003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7517 -4.7728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4647 -4.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 -6.0155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9998 -6.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 -5.6003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8958 -6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 -5.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 -4.7738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6135 -3.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 -4.3627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3311 -5.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 -4.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7623 -4.3627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7623 -3.5363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4757 -3.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4757 -3.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4757 -2.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7623 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2931 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 -2.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 -3.1211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0488 -3.9474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 -3.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 -3.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -3.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -4.3627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1824 -4.7738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1824 -3.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -5.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 -6.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 -3.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4757 -4.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 -4.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 -6.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -6.5044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9061 -3.9462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9025 -4.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6154 -5.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3333 -4.7736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3339 -3.9463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6165 -3.5319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0462 -3.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0449 -5.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 -5.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 -4.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -6.8378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3309 -7.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 -8.0691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0436 -8.4816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7559 -8.0692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7567 -7.2442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3236 -6.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -6.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 -9.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 -8.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -8.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 -8.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -8.4796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5141 -8.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -8.4774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2287 -9.2999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5169 -9.7135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8005 -9.3043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8109 -7.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -9.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9424 -9.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 -10.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -8.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9312 -7.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7570 -5.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 8 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 1 0 0 0 37 45 1 0 0 0 0 45 47 1 0 0 0 0 33 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 31 50 1 0 0 0 0 50 51 1 0 0 0 0 25 51 1 0 0 0 0 28 51 1 0 0 0 0 51 52 1 1 0 0 0 50 53 1 6 0 0 0 28 54 1 6 0 0 0 38 55 1 0 0 0 0 38 56 2 0 0 0 0 24 57 1 1 0 0 0 23 58 1 1 0 0 0 27 59 1 0 0 0 0 11 17 1 6 0 0 0 60 55 1 1 0 0 0 60 61 1 0 0 0 0 1 6 1 0 0 0 0 16 18 1 6 0 0 0 4 9 1 1 0 0 0 14 19 1 6 0 0 0 2 3 1 0 0 0 0 60 65 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 15 20 1 1 0 0 0 64 66 1 1 0 0 0 3 10 1 6 0 0 0 63 67 1 1 0 0 0 65 21 1 6 0 0 0 57 68 1 0 0 0 0 68 69 2 0 0 0 0 26 68 1 0 0 0 0 3 4 1 0 0 0 0 58 70 1 0 0 0 0 70 71 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 4 5 1 0 0 0 0 70 75 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 70 76 1 6 0 0 0 75 77 1 6 0 0 0 5 6 1 0 0 0 0 73 78 1 6 0 0 0 74 79 1 1 0 0 0 1 2 1 0 0 0 0 72 80 1 1 0 0 0 80 81 1 0 0 0 0 6 7 1 6 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 11 16 1 0 0 0 0 82 87 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 12 13 1 0 0 0 0 82 88 1 6 0 0 0 1 21 1 0 0 0 0 87 89 1 6 0 0 0 13 14 1 0 0 0 0 85 90 1 6 0 0 0 1 22 1 6 0 0 0 86 91 1 1 0 0 0 14 15 1 0 0 0 0 84 92 1 1 0 0 0 15 16 1 0 0 0 0 92 93 1 0 0 0 0 36 94 1 6 0 0 0 M END > CHEBI:70433 > deapio-platyconic acid B lactone > A natural product found in Platycodon grandiflorum. > 2 > platycogenic acid A 3-O-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl]-28-O-[beta-Dxylopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinoside]-gamma-lactone > C58H90O29 > 1251.31780 > 1250.55678 > 0 > [H][C@@]1(OC[C@H]2O[C@@]([H])(O[C@H]3[C@@H]4C[C@@]5(C)[C@@]([H])(CC[C@]6(C)[C@]5([H])CC=C5[C@]7([H])CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(=O)O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@]5([H])O[C@@H](C)[C@H](O[C@]6([H])OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@]3(CO)C(=O)O4)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C58H90O29/c1-21-43(84-47-39(71)32(64)24(61)17-77-47)38(70)42(74)48(80-21)85-44-33(65)25(62)18-78-50(44)87-51(75)57-12-11-53(2,3)13-23(57)22-7-8-29-54(4)14-26-45(58(20-60,52(76)83-26)30(54)9-10-55(29,5)56(22,6)15-31(57)63)86-49-41(73)37(69)35(67)28(82-49)19-79-46-40(72)36(68)34(66)27(16-59)81-46/h7,21,23-50,59-74H,8-20H2,1-6H3/t21-,23-,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44+,45-,46+,47-,48-,49-,50-,54+,55+,56+,57+,58+/m0/s1 > AEPOICLPQIZZPB-PHOUOENISA-N > 20939516 $$$$