Mrv0541 05061309152D 80 90 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 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 5.4797 1.7224 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 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 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 -1.0883 9.5639 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 -0.5868 10.2190 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 -0.9033 10.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 10.1122 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 9 1 2 0 0 0 0 10 9 1 0 0 0 0 14 12 2 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 18 17 1 0 0 0 0 27 2 1 0 0 0 0 27 11 1 0 0 0 0 28 3 2 0 0 0 0 28 19 1 0 0 0 0 29 10 1 0 0 0 0 29 12 1 0 0 0 0 30 13 1 0 0 0 0 31 20 1 0 0 0 0 31 30 1 0 0 0 0 32 21 1 0 0 0 0 33 20 1 0 0 0 0 33 32 1 0 0 0 0 34 21 1 0 0 0 0 35 22 1 0 0 0 0 35 34 1 0 0 0 0 36 24 1 0 0 0 0 37 25 1 0 0 0 0 38 19 1 0 0 0 0 38 37 1 0 0 0 0 39 22 1 0 0 0 0 39 36 1 0 0 0 0 40 23 1 0 0 0 0 41 23 1 0 0 0 0 42 26 1 0 0 0 0 43 26 1 0 0 0 0 44 24 1 0 0 0 0 45 25 1 0 0 0 0 46 27 1 0 0 0 0 46 40 1 0 0 0 0 47 41 1 0 0 0 0 48 47 1 0 0 0 0 49 28 1 0 0 0 0 50 29 1 0 0 0 0 51 4 1 0 0 0 0 51 14 1 0 0 0 0 51 49 1 0 0 0 0 52 5 1 0 0 0 0 52 17 1 0 0 0 0 52 44 1 0 0 0 0 53 6 1 0 0 0 0 53 15 1 0 0 0 0 53 43 1 0 0 0 0 54 7 1 0 0 0 0 54 16 1 0 0 0 0 54 42 1 0 0 0 0 55 8 1 0 0 0 0 55 45 1 0 0 0 0 55 48 1 0 0 0 0 56 48 1 0 0 0 0 57 50 2 0 0 0 0 58 50 1 0 0 0 0 59 51 1 0 0 0 0 66 18 1 0 0 0 0 67 30 1 0 0 0 0 67 32 1 0 0 0 0 68 33 1 0 0 0 0 68 35 1 0 0 0 0 69 34 1 0 0 0 0 69 36 1 0 0 0 0 70 31 1 0 0 0 0 70 42 1 0 0 0 0 71 40 1 0 0 0 0 71 43 1 0 0 0 0 72 41 1 0 0 0 0 72 45 1 0 0 0 0 73 37 1 0 0 0 0 73 49 1 0 0 0 0 74 46 1 0 0 0 0 74 47 1 0 0 0 0 75 39 1 0 0 0 0 75 52 1 0 0 0 0 76 38 1 0 0 0 0 76 55 1 0 0 0 0 77 44 1 0 0 0 0 78 53 1 0 0 0 0 78 54 1 0 0 0 0 79 60 1 0 0 0 0 79 61 2 0 0 0 0 79 62 2 0 0 0 0 79 66 1 0 0 0 0 80 63 1 0 0 0 0 80 64 2 0 0 0 0 80 65 2 0 0 0 0 80 77 1 0 0 0 0 M END > CHEM030284 > 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(CC=C)C(O)=O > InChI=1S/C55H82O23S2/c1-9-10-29(50(57)58)12-14-51(4,59)49-28(3)19-38-37(73-49)25-45-55(8,76-38)48(56)47-41(72-45)23-40-46(74-47)27(2)11-15-53(6)43(71-40)26-42-54(7,78-53)16-13-30-31(70-42)20-33-32(67-30)21-34-35(68-33)22-39-36(69-34)24-44(77-80(63,64)65)52(5,75-39)17-18-66-79(60,61)62/h9,12,14,27,29-49,56,59H,1,3,10-11,13,15-26H2,2,4-8H3,(H,57,58)(H,60,61,62)(H,63,64,65)/b14-12+ > BQABHFBKXNDLTF-WYMLVPIESA-N > C55H82O23S2 > 1175.356 > 1174.46883031 > 21 > 123.64419584579426 > 0 > 5 > 0 > 0 > (3E)-5-hydroxy-5-[34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-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-40-yl]-2-(prop-2-en-1-yl)hex-3-enoic acid > 0.34 > -1.155012194794698 > -4.28 > 1 > 11 > -3 > -1.644774791387305 > -2.2831472308473595 > -3.4087991927057644 > 306.49 > 277.50839999999994 > 12 > 0 > 6.22e-02 g/l > (3E)-5-hydroxy-5-[34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-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-40-yl]-2-(prop-2-en-1-yl)hex-3-enoic acid > 0 > Carboxyyessotoxin > 262842-91-1 $$$$