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 -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 -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 -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 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 15 11 1 0 0 0 0 16 12 2 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 11 1 0 0 0 0 28 2 2 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 10 1 0 0 0 0 31 28 1 0 0 0 0 32 14 1 0 0 0 0 33 21 1 0 0 0 0 33 32 1 0 0 0 0 34 22 1 0 0 0 0 35 21 1 0 0 0 0 35 34 1 0 0 0 0 36 22 1 0 0 0 0 37 23 1 0 0 0 0 37 36 1 0 0 0 0 38 25 1 0 0 0 0 39 26 1 0 0 0 0 40 20 1 0 0 0 0 40 39 1 0 0 0 0 41 23 1 0 0 0 0 41 38 1 0 0 0 0 42 24 1 0 0 0 0 43 24 1 0 0 0 0 44 27 1 0 0 0 0 45 27 1 0 0 0 0 46 25 1 0 0 0 0 47 26 1 0 0 0 0 48 29 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 30 1 0 0 0 0 52 5 1 0 0 0 0 52 16 1 0 0 0 0 52 51 1 0 0 0 0 53 6 1 0 0 0 0 53 15 1 0 0 0 0 53 46 1 0 0 0 0 54 7 1 0 0 0 0 54 17 1 0 0 0 0 54 45 1 0 0 0 0 55 8 1 0 0 0 0 55 18 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 31 1 0 0 0 0 58 50 1 0 0 0 0 59 52 1 0 0 0 0 66 19 1 0 0 0 0 67 32 1 0 0 0 0 67 34 1 0 0 0 0 68 35 1 0 0 0 0 68 37 1 0 0 0 0 69 36 1 0 0 0 0 69 38 1 0 0 0 0 70 33 1 0 0 0 0 70 44 1 0 0 0 0 71 42 1 0 0 0 0 71 45 1 0 0 0 0 72 43 1 0 0 0 0 72 47 1 0 0 0 0 73 39 1 0 0 0 0 73 51 1 0 0 0 0 74 48 1 0 0 0 0 74 49 1 0 0 0 0 75 41 1 0 0 0 0 75 53 1 0 0 0 0 76 40 1 0 0 0 0 76 56 1 0 0 0 0 77 46 1 0 0 0 0 78 54 1 0 0 0 0 78 55 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 > CHEM030287 > 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)C(O)C=C > InChI=1S/C56H84O22S2/c1-10-31(57)28(2)12-16-52(5,59)51-30(4)20-40-39(73-51)26-47-56(9,76-40)50(58)49-43(72-47)24-42-48(74-49)29(3)13-17-54(7)45(71-42)27-44-55(8,78-54)18-14-32-33(70-44)21-35-34(67-32)22-36-37(68-35)23-41-38(69-36)25-46(77-80(63,64)65)53(6,75-41)15-11-19-66-79(60,61)62/h10,12,16,29,31-51,57-59H,1-2,4,11,13-15,17-27H2,3,5-9H3,(H,60,61,62)(H,63,64,65)/b16-12+ > SAFIBVMKGBEOPD-FOWTUZBSSA-N > C56H84O22S2 > 1173.383 > 1172.489565752 > 20 > 123.89704312963654 > 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-[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 > 0.32 > -0.9339343650730751 > -4.39 > 1 > 11 > -2 > -1.885940894063725 > -2.386298771346129 > -1.3891790702190265 > 289.41999999999996 > 281.6006999999999 > 12 > 0 > 4.76e-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-[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 > 45-Hydroxyhomoyessotoxin > 196309-97-4 $$$$