Mrv1652305221920162D 64 72 0 0 0 0 999 V2000 10.3338 1.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4169 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7956 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7059 6.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0950 2.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 4.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2961 7.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7860 8.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6229 7.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6397 2.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2101 3.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9153 8.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 3.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3136 4.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0096 8.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3537 2.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7025 8.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 3.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6843 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1799 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7631 4.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5190 1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4959 7.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 5.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9486 2.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3586 1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1663 3.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8849 6.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8192 7.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7720 7.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6527 3.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8257 7.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9388 4.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 5.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 3.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9865 3.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 6.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3896 2.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0173 7.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9447 5.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 2.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1885 4.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1907 7.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1758 8.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 3.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7603 3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 7.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2422 2.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 6.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2374 5.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3442 2.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9077 4.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3002 3.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6576 5.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5306 8.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6189 7.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8481 4.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 2.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8687 6.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8616 4.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1712 1.8706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8623 2.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4103 0.9386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 8 1 0 0 0 0 11 10 2 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 19 18 1 0 0 0 0 20 14 1 0 0 0 0 26 1 1 0 0 0 0 26 10 1 0 0 0 0 26 21 2 0 0 0 0 27 2 1 0 0 0 0 27 21 1 0 0 0 0 27 23 1 0 0 0 0 28 3 1 0 0 0 0 28 14 1 0 0 0 0 29 4 1 0 0 0 0 30 24 1 0 0 0 0 31 9 1 0 0 0 0 31 29 1 0 0 0 0 32 11 1 0 0 0 0 33 12 1 0 0 0 0 34 22 1 0 0 0 0 34 32 1 0 0 0 0 35 25 1 0 0 0 0 36 13 1 0 0 0 0 37 22 1 0 0 0 0 38 30 1 0 0 0 0 38 35 1 0 0 0 0 39 28 1 0 0 0 0 40 33 1 0 0 0 0 41 29 1 0 0 0 0 42 5 1 0 0 0 0 42 16 1 0 0 0 0 42 23 1 0 0 0 0 43 6 1 0 0 0 0 43 18 1 0 0 0 0 43 25 1 0 0 0 0 44 7 1 0 0 0 0 44 24 1 0 0 0 0 44 40 1 0 0 0 0 45 15 1 0 0 0 0 45 17 1 0 0 0 0 46 19 1 0 0 0 0 46 36 1 0 0 0 0 47 37 1 0 0 0 0 47 39 1 0 0 0 0 48 30 2 0 0 0 0 49 39 1 0 0 0 0 50 40 1 0 0 0 0 51 41 2 0 0 0 0 52 47 1 0 0 0 0 53 20 1 0 0 0 0 53 47 1 0 0 0 0 54 32 1 0 0 0 0 54 37 1 0 0 0 0 55 34 1 0 0 0 0 55 41 1 0 0 0 0 56 31 1 0 0 0 0 56 45 1 0 0 0 0 57 33 1 0 0 0 0 57 45 1 0 0 0 0 58 35 1 0 0 0 0 58 46 1 0 0 0 0 59 36 1 0 0 0 0 59 42 1 0 0 0 0 60 38 1 0 0 0 0 60 44 1 0 0 0 0 61 43 1 0 0 0 0 61 46 1 0 0 0 0 62 10 1 0 0 0 0 63 11 1 0 0 0 0 64 21 1 0 0 0 0 M END > CHEM003343 > chemdb > [H]\C1=C(/[H])\C(\C)=C([H])/C(C)CC2(C)CCC(O2)C23CCC(C)(CC(O2)C2OC(C)(CC2=O)C(O)C2CCC4(CCCC(O4)C(C)C(=O)OC4CC(OC14)C1(O)OCCC(C)C1O)O2)O3 > InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10-,26-21- > PTKFEDGHUVZLPL-QSCLRLNNSA-N > C47H70O14 > 859.0503 > 858.476556948 > 13 > 131 > 91.73985271844899 > 0 > 3 > 0 > 0 > (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-18,31-dione > 3.00 > 5.402498722666666 > -4.93 > 0 > 9 > 0 > 12.959701871111879 > 10.218226780133154 > -3.6547845591913735 > 177.89999999999995 > 221.0918 > 1 > 0 > 1.02e-02 g/l > (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-18,31-dione > 0 > T3D4383 > Pectenotoxin 2 > 97564-91-5 > 43-Dioxy-Pectenotoxin; 43-Dioxypectenotoxin; Pectenotoxin II; pectenotoxin-2 > Organic Compound; Ether; Ester; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound $$$$