Mrv0541 05061306092D 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 -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 -1.9064 9.6707 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 -2.4079 9.0157 0.0000 O 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 14 11 2 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 18 17 1 0 0 0 0 27 2 2 0 0 0 0 27 11 1 0 0 0 0 28 3 1 0 0 0 0 28 12 1 0 0 0 0 29 4 2 0 0 0 0 29 19 1 0 0 0 0 30 10 1 0 0 0 0 30 27 1 0 0 0 0 31 13 1 0 0 0 0 32 20 1 0 0 0 0 32 31 1 0 0 0 0 33 21 1 0 0 0 0 34 20 1 0 0 0 0 34 33 1 0 0 0 0 35 21 1 0 0 0 0 36 22 1 0 0 0 0 36 35 1 0 0 0 0 37 24 1 0 0 0 0 38 25 1 0 0 0 0 39 19 1 0 0 0 0 39 38 1 0 0 0 0 40 22 1 0 0 0 0 40 37 1 0 0 0 0 41 23 1 0 0 0 0 42 23 1 0 0 0 0 43 26 1 0 0 0 0 44 26 1 0 0 0 0 45 24 1 0 0 0 0 46 25 1 0 0 0 0 47 28 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 29 1 0 0 0 0 51 5 1 0 0 0 0 51 14 1 0 0 0 0 51 50 1 0 0 0 0 52 6 1 0 0 0 0 52 17 1 0 0 0 0 52 45 1 0 0 0 0 53 7 1 0 0 0 0 53 15 1 0 0 0 0 53 44 1 0 0 0 0 54 8 1 0 0 0 0 54 16 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 30 1 0 0 0 0 57 49 1 0 0 0 0 58 51 1 0 0 0 0 65 18 1 0 0 0 0 66 31 1 0 0 0 0 66 33 1 0 0 0 0 67 34 1 0 0 0 0 67 36 1 0 0 0 0 68 35 1 0 0 0 0 68 37 1 0 0 0 0 69 32 1 0 0 0 0 69 43 1 0 0 0 0 70 41 1 0 0 0 0 70 44 1 0 0 0 0 71 42 1 0 0 0 0 71 46 1 0 0 0 0 72 38 1 0 0 0 0 72 50 1 0 0 0 0 73 47 1 0 0 0 0 73 48 1 0 0 0 0 74 40 1 0 0 0 0 74 52 1 0 0 0 0 75 39 1 0 0 0 0 75 55 1 0 0 0 0 76 45 1 0 0 0 0 77 53 1 0 0 0 0 77 54 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 > CHEM026663 > 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)C(O)C=C > InChI=1S/C55H82O22S2/c1-10-30(56)27(2)11-14-51(5,58)50-29(4)19-39-38(72-50)25-46-55(9,75-39)49(57)48-42(71-46)23-41-47(73-48)28(3)12-15-53(7)44(70-41)26-43-54(8,77-53)16-13-31-32(69-43)20-34-33(66-31)21-35-36(67-34)22-40-37(68-35)24-45(76-79(62,63)64)52(6,74-40)17-18-65-78(59,60)61/h10-11,14,28,30-50,56-58H,1-2,4,12-13,15-26H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b14-11+ > CWRLIVGLMMHNBD-SDNWHVSQSA-N > C55H82O22S2 > 1159.356 > 1158.473915688 > 20 > 122.35480938616287 > 0 > 5 > 0 > 0 > {40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-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 > 0.24 > -1.5196969859771798 > -4.27 > 1 > 11 > -2 > -1.9158543589900594 > -2.4079289369875747 > -1.4250541829736072 > 289.41999999999996 > 276.95609999999994 > 11 > 0 > 6.21e-02 g/l > {40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-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 > 45-Hydroxyyessotoxin > 124863-39-4 $$$$