6442453 CDK 0216221459 71 79 0 0 0 0 0 0 0 0999 V2000 6.5887 3.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 2.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5679 1.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 4.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 1.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 -0.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 3.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0614 5.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6682 5.7263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1151 -3.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 -1.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 -5.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 -4.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7705 -3.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 -2.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6769 2.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0894 4.3608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7999 1.7376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4202 2.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 3.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6038 3.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2644 4.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3892 1.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 4.0172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6908 0.6205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9030 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 3.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3138 2.7745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7268 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 3.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2730 5.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 1.9588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4588 0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3359 1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2518 1.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 4.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5817 -0.4967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8387 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 -0.5047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7417 -0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 -0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 -1.3246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3379 -0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9367 -1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5303 -3.6782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9343 -2.4916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6533 -4.4939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8021 -3.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 -2.3686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6042 -1.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 -0.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -2.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4691 -4.3710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9835 -5.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0516 -1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6820 -5.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8673 -1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8663 -5.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6001 -0.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7993 -4.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 1.8674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5939 4.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 4.6894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 2.1275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 -0.2169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 -3.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 -2.6689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4435 -2.2642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 33 1 0 0 0 0 5 35 1 0 0 0 0 6 35 1 0 0 0 0 6 42 1 0 0 0 0 29 7 1 6 0 0 0 8 32 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 48 1 0 0 0 0 11 52 1 0 0 0 0 12 49 1 0 0 0 0 12 53 1 0 0 0 0 13 50 1 0 0 0 0 13 61 1 0 0 0 0 50 14 1 1 0 0 0 56 15 1 6 0 0 0 16 53 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 32 1 6 0 0 0 19 24 1 0 0 0 0 19 64 1 1 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 65 1 6 0 0 0 24 27 1 0 0 0 0 25 31 1 0 0 0 0 25 66 1 1 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 26 36 1 6 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 39 1 1 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 33 37 1 0 0 0 0 33 67 1 1 0 0 0 34 40 1 0 0 0 0 35 38 1 0 0 0 0 35 41 1 0 0 0 0 37 38 1 0 0 0 0 40 46 1 1 0 0 0 40 47 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 68 1 1 0 0 0 43 44 1 0 0 0 0 45 53 1 0 0 0 0 45 55 1 6 0 0 0 47 54 2 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 69 1 1 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 70 1 6 0 0 0 50 56 1 0 0 0 0 52 58 1 0 0 0 0 52 71 1 6 0 0 0 54 60 1 0 0 0 0 54 62 1 0 0 0 0 56 57 1 0 0 0 0 57 59 1 0 0 0 0 57 63 1 6 0 0 0 58 60 2 0 0 0 0 59 61 1 0 0 0 0 M END > CHEBI:189780 > Pectenotoxin 7 > 2 > (2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,27S,28S,29R,32R,33R,35R)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-carboxylic acid > C47H68O16 > 889.045 > 888.45074 > 0 > O1C23O[C@](C[C@]1(CC2)C(O)=O)([C@]4(O[C@@]([C@@H](O)[C@]5(OC6(O[C@@](CCC6)([C@H](C(O[C@@]7(C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])[H])=O)C)[H])CC5)[H])(CC4=O)C)[H])[H] > InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9+,25-20+/t26-,27+,28+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39-,42+,43+,44+,45?,46?,47+/m0/s1 > IJSPTHZVVHPQQN-WACQSWMTSA-N > 124760-17-4 > 124760-17-4 $$$$