Mrv0541 05061307032D 78 88 0 0 0 0 999 V2000 -3.0409 10.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 10.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 6.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0367 7.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0135 1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2628 1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 4.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2229 10.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 9.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 8.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6959 2.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 8.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2976 1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9227 2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0894 7.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2993 8.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 5.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8713 4.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9712 4.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2606 6.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3605 5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 6.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3445 3.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 9.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 2.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9529 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5003 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1476 4.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6949 4.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3422 4.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8896 5.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5369 5.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 6.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 5.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0842 6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 3.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1071 3.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6905 3.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7315 6.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 5.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 3.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 7.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 7.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2789 7.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7991 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2156 2.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 4.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 3.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 7.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3112 10.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2761 8.9547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1450 10.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3181 5.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6976 6.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4605 5.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1099 8.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7766 3.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0659 5.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1659 4.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6788 4.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 3.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7666 5.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 7.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 3.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4552 7.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 4.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5552 6.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5616 2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7106 9.5554 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.0078 5.8142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10 1 2 0 0 0 0 11 10 1 0 0 0 0 15 12 2 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 19 18 1 0 0 0 0 28 2 2 0 0 0 0 28 11 1 0 0 0 0 28 12 1 0 0 0 0 29 3 1 0 0 0 0 29 13 1 0 0 0 0 30 4 2 0 0 0 0 30 20 1 0 0 0 0 31 14 1 0 0 0 0 32 21 1 0 0 0 0 32 31 1 0 0 0 0 33 22 1 0 0 0 0 34 21 1 0 0 0 0 34 33 1 0 0 0 0 35 22 1 0 0 0 0 36 23 1 0 0 0 0 36 35 1 0 0 0 0 37 25 1 0 0 0 0 38 26 1 0 0 0 0 39 20 1 0 0 0 0 39 38 1 0 0 0 0 40 23 1 0 0 0 0 40 37 1 0 0 0 0 41 24 1 0 0 0 0 42 24 1 0 0 0 0 43 27 1 0 0 0 0 44 27 1 0 0 0 0 45 25 1 0 0 0 0 46 26 1 0 0 0 0 47 29 1 0 0 0 0 47 41 1 0 0 0 0 48 42 1 0 0 0 0 49 48 1 0 0 0 0 50 30 1 0 0 0 0 51 5 1 0 0 0 0 51 15 1 0 0 0 0 51 50 1 0 0 0 0 52 6 1 0 0 0 0 52 18 1 0 0 0 0 52 45 1 0 0 0 0 53 7 1 0 0 0 0 53 16 1 0 0 0 0 53 44 1 0 0 0 0 54 8 1 0 0 0 0 54 17 1 0 0 0 0 54 43 1 0 0 0 0 55 9 1 0 0 0 0 55 46 1 0 0 0 0 55 49 1 0 0 0 0 56 49 1 0 0 0 0 57 51 1 0 0 0 0 64 19 1 0 0 0 0 65 31 1 0 0 0 0 65 33 1 0 0 0 0 66 34 1 0 0 0 0 66 36 1 0 0 0 0 67 35 1 0 0 0 0 67 37 1 0 0 0 0 68 32 1 0 0 0 0 68 43 1 0 0 0 0 69 41 1 0 0 0 0 69 44 1 0 0 0 0 70 42 1 0 0 0 0 70 46 1 0 0 0 0 71 38 1 0 0 0 0 71 50 1 0 0 0 0 72 47 1 0 0 0 0 72 48 1 0 0 0 0 73 40 1 0 0 0 0 73 52 1 0 0 0 0 74 39 1 0 0 0 0 74 55 1 0 0 0 0 75 45 1 0 0 0 0 76 53 1 0 0 0 0 76 54 1 0 0 0 0 77 58 1 0 0 0 0 77 59 2 0 0 0 0 77 60 2 0 0 0 0 77 64 1 0 0 0 0 78 61 1 0 0 0 0 78 62 2 0 0 0 0 78 63 2 0 0 0 0 78 75 1 0 0 0 0 M END > CHEM002996 > chemdb > CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C > InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+ > HCYDZFJGUKMTQB-NTCAYCPXSA-N > C55H82O21S2 > 1143.357 > 1142.479001066 > 19 > 121.44682328385724 > 0 > 4 > 0 > 0 > {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]nonatetracontan-14-yl}oxidanesulfonic acid > 0.48 > -0.4383913164538173 > -4.50 > 1 > 11 > -2 > -1.6435830994144567 > -2.2791826549666254 > -3.414592145476327 > 269.1899999999999 > 275.5945999999999 > 11 > 0 > 3.63e-02 g/l > {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]nonatetracontan-14-yl}oxidanesulfonic acid > 0 > T3D4036 > Yessotoxin > 112514-54-2 > Organic Compound; Ether; Ester; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound; PFAS $$$$