Mrv0541 05061309142D 79 89 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 14.6901 8.5150 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 14.0894 7.9495 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 14.5007 9.3180 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 16.6815 9.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6540 8.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1288 10.4362 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 15.1013 9.8835 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 15.8914 9.6461 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 12 10 1 0 0 0 0 16 11 1 0 0 0 0 17 13 2 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 11 1 0 0 0 0 29 2 2 0 0 0 0 29 12 1 0 0 0 0 29 13 1 0 0 0 0 30 3 1 0 0 0 0 30 14 1 0 0 0 0 31 4 2 0 0 0 0 31 21 1 0 0 0 0 32 15 1 0 0 0 0 33 22 1 0 0 0 0 33 32 1 0 0 0 0 34 23 1 0 0 0 0 35 22 1 0 0 0 0 35 34 1 0 0 0 0 36 23 1 0 0 0 0 37 24 1 0 0 0 0 37 36 1 0 0 0 0 38 26 1 0 0 0 0 39 27 1 0 0 0 0 40 21 1 0 0 0 0 40 39 1 0 0 0 0 41 24 1 0 0 0 0 41 38 1 0 0 0 0 42 25 1 0 0 0 0 43 25 1 0 0 0 0 44 28 1 0 0 0 0 45 28 1 0 0 0 0 46 26 1 0 0 0 0 47 27 1 0 0 0 0 48 30 1 0 0 0 0 48 42 1 0 0 0 0 49 43 1 0 0 0 0 50 49 1 0 0 0 0 51 31 1 0 0 0 0 52 5 1 0 0 0 0 52 17 1 0 0 0 0 52 51 1 0 0 0 0 53 6 1 0 0 0 0 53 16 1 0 0 0 0 53 46 1 0 0 0 0 54 7 1 0 0 0 0 54 18 1 0 0 0 0 54 45 1 0 0 0 0 55 8 1 0 0 0 0 55 19 1 0 0 0 0 55 44 1 0 0 0 0 56 9 1 0 0 0 0 56 47 1 0 0 0 0 56 50 1 0 0 0 0 57 50 1 0 0 0 0 58 52 1 0 0 0 0 65 20 1 0 0 0 0 66 32 1 0 0 0 0 66 34 1 0 0 0 0 67 35 1 0 0 0 0 67 37 1 0 0 0 0 68 36 1 0 0 0 0 68 38 1 0 0 0 0 69 33 1 0 0 0 0 69 44 1 0 0 0 0 70 42 1 0 0 0 0 70 45 1 0 0 0 0 71 43 1 0 0 0 0 71 47 1 0 0 0 0 72 39 1 0 0 0 0 72 51 1 0 0 0 0 73 48 1 0 0 0 0 73 49 1 0 0 0 0 74 41 1 0 0 0 0 74 53 1 0 0 0 0 75 40 1 0 0 0 0 75 56 1 0 0 0 0 76 46 1 0 0 0 0 77 54 1 0 0 0 0 77 55 1 0 0 0 0 78 59 1 0 0 0 0 78 60 2 0 0 0 0 78 61 2 0 0 0 0 78 65 1 0 0 0 0 79 62 1 0 0 0 0 79 63 2 0 0 0 0 79 64 2 0 0 0 0 79 76 1 0 0 0 0 M END > CHEM003007 > chemdb > CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C > InChI=1S/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b17-13+ > RVOXLHZDVJPIKK-GHRIWEEISA-N > C56H84O21S2 > 1157.384 > 1156.49465113 > 19 > 122.97437895777496 > 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-[3-(sulfooxy)propyl]-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 > 0.58 > 0.1473717638847427 > -4.64 > 1 > 11 > -2 > -1.5857538203332346 > -2.249938420849893 > -3.414592145476327 > 269.1899999999999 > 280.2391999999999 > 12 > 0 > 2.68e-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-[3-(sulfooxy)propyl]-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 > T3D4047 > Homoyessotoxin > 196309-94-1 > 3-De(2-(sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)-Yessotoxin; 3-De(2-(sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)yessotoxin > Organic Compound; Ether; Ester; Food Toxin; Metabolite; Animal Toxin; Natural Compound; PFAS $$$$