6436198 -OEChem-04172423502D 128131 0 1 0 0 0 0 0999 V2000 16.3931 0.8163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7181 1.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5271 -1.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7950 -0.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8950 1.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7950 -1.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2591 -1.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5271 -3.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7950 -4.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0630 -3.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6495 0.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1970 -2.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3988 4.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0630 -0.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3309 -0.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4153 4.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 -1.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5271 1.3163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6611 0.8163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5271 -0.6837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6611 -0.1837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3931 -0.1837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3361 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6611 -2.1837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0271 2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0271 2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2591 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6611 -3.1837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7950 -3.6837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9290 -3.1837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9290 -2.1837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3515 1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7121 3.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0545 2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0630 -1.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7326 3.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9290 -0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7554 0.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8157 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3309 -1.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6420 2.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4649 -2.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7023 2.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5989 -1.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5287 3.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5890 3.7968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7329 -2.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 2.2517 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8230 3.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 2.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 2.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 2.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8668 -1.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8833 3.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9966 2.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1775 3.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 2.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 -2.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1348 -1.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 -2.1837 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2688 -3.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 -3.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0640 -0.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0992 0.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6611 -0.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9301 0.1263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1980 -2.4937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0919 3.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4206 2.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8697 -0.7913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4712 -0.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6611 -3.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3320 -3.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9290 -3.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9290 -1.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0027 2.0697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5137 4.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6604 2.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4615 -1.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6645 -1.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7961 -1.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5271 -4.3037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2581 -4.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0630 -4.3037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2544 0.5814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2303 1.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2050 4.7658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3407 0.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1170 2.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4649 -2.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2274 2.0715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5989 -1.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1487 3.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6363 4.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0639 4.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7329 -2.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 2.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 3.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 3.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 3.1307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 2.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8864 2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 1.1592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 0.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 1.3746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8668 -1.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8327 4.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7756 4.1066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3860 2.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1043 1.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6072 2.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 2.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 1.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 1.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0699 3.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2249 2.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 -2.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1348 -1.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 -1.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 -3.7663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 -3.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -1.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 -3.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -3.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 -4.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 1 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 20 3 1 1 0 0 0 24 3 1 1 0 0 0 21 4 1 6 0 0 0 4 37 1 0 0 0 0 19 5 1 1 0 0 0 5 78 1 0 0 0 0 6 24 1 0 0 0 0 6 31 1 0 0 0 0 7 27 1 0 0 0 0 7 83 1 0 0 0 0 28 8 1 6 0 0 0 8 84 1 0 0 0 0 29 9 1 1 0 0 0 9 85 1 0 0 0 0 30 10 1 1 0 0 0 10 86 1 0 0 0 0 11 32 1 0 0 0 0 11 87 1 0 0 0 0 12 35 1 0 0 0 0 12 40 1 0 0 0 0 13 36 1 0 0 0 0 13 89 1 0 0 0 0 14 37 2 0 0 0 0 15 40 2 0 0 0 0 16 46 1 0 0 0 0 16110 1 0 0 0 0 17 62 1 0 0 0 0 17125 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 66 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 65 1 0 0 0 0 21 67 1 0 0 0 0 22 27 1 6 0 0 0 22 68 1 0 0 0 0 23 25 2 0 0 0 0 23 32 1 0 0 0 0 24 28 1 0 0 0 0 24 69 1 0 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 29 1 0 0 0 0 28 74 1 0 0 0 0 29 30 1 0 0 0 0 29 75 1 0 0 0 0 30 31 1 0 0 0 0 30 76 1 0 0 0 0 31 35 1 1 0 0 0 31 77 1 0 0 0 0 32 34 2 0 0 0 0 33 36 2 0 0 0 0 33 79 1 0 0 0 0 34 36 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 88 1 0 0 0 0 39 41 1 0 0 0 0 39 90 1 0 0 0 0 40 42 1 0 0 0 0 41 43 2 0 0 0 0 41 91 1 0 0 0 0 42 44 2 0 0 0 0 42 92 1 0 0 0 0 43 45 1 0 0 0 0 43 93 1 0 0 0 0 44 47 1 0 0 0 0 44 94 1 0 0 0 0 45 46 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 49 1 0 0 0 0 46 97 1 0 0 0 0 47 54 2 0 0 0 0 47 98 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 53 1 0 0 0 0 48 99 1 0 0 0 0 49 55 2 0 0 0 0 49 56 1 0 0 0 0 50 52 1 0 0 0 0 50100 1 0 0 0 0 50101 1 0 0 0 0 51 57 1 0 0 0 0 51102 1 0 0 0 0 51103 1 0 0 0 0 52 58 1 0 0 0 0 52104 1 0 0 0 0 52105 1 0 0 0 0 53106 1 0 0 0 0 53107 1 0 0 0 0 53108 1 0 0 0 0 54 60 1 0 0 0 0 54109 1 0 0 0 0 55 59 1 0 0 0 0 55111 1 0 0 0 0 56112 1 0 0 0 0 56113 1 0 0 0 0 56114 1 0 0 0 0 57115 1 0 0 0 0 57116 1 0 0 0 0 57117 1 0 0 0 0 58 59 2 0 0 0 0 58118 1 0 0 0 0 59119 1 0 0 0 0 60 61 2 0 0 0 0 60120 1 0 0 0 0 61 62 1 0 0 0 0 61121 1 0 0 0 0 62 63 1 0 0 0 0 62122 1 0 0 0 0 63 64 1 0 0 0 0 63123 1 0 0 0 0 63124 1 0 0 0 0 64126 1 0 0 0 0 64127 1 0 0 0 0 64128 1 0 0 0 0 M END > 6436198 > 1 > 1670 > 17 > 9 > 23 > AAADcfB8PgAAAAAAAAAAAAAAAAAAASAAAAA0SIAAAAAAAEgBAAAAGgAACAAADRSwmAMyDoAABgCIAiDSCAACAAAgIAAIiAAGCMgZNyKCMRqicAAlwBUPuYfA4PwOoAABCAAYAABAAAIQADAAAAAAAAAAAA== > [(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl]oxymethyl]tetrahydropyran-2-yl]oxy-spiro[1H-isobenzofuran-3,2'-tetrahydropyran]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethyl-hexadeca-2,4,8,10-tetraenoate > (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoic acid [(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E)-8-hydroxy-1-oxodeca-2,4,6-trienoxy]methyl]-2-oxanyl]oxy]-4'-spiro[1H-isobenzofuran-3,2'-oxane]yl] ester > [(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate > [(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate > [(3S,3'R,4'R,5'R,6'R)-6'-(hydroxymethyl)-3',4,6-tris(oxidanyl)-5'-[(2S,3R,4S,5R,6R)-3,4,5-tris(oxidanyl)-6-[[(2E,4E,6E)-8-oxidanyldeca-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxy-spiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-8,14-dimethyl-7-oxidanyl-hexadeca-2,4,8,10-tetraenoate > (2E,4E,8E,10E)-7-hydroxy-8,14-dimethyl-hexadeca-2,4,8,10-tetraenoic acid [(1S,3'R,4'R,5'R,6'R)-3',5,7-trihydroxy-6'-methylol-5'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl]oxymethyl]tetrahydropyran-2-yl]oxy-spiro[phthalan-1,2'-tetrahydropyran]-4'-yl] ester > InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7+,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28?,31?,33?,35-,36-,40+,41+,42-,43-,44+,45-,46+,47+/m1/s1 > UJLFRJFJTPPIOK-DOERTBJDSA-N > 3.5 > 900.41435057 > C47H64O17 > 901.0 > CCC(C)CCC=CC=C(C)C(CC=CC=CC(=O)OC1C(C(OC2(C1O)C3=C(CO2)C=C(C=C3O)O)CO)OC4C(C(C(C(O4)COC(=O)C=CC=CC=CC(CC)O)O)O)O)O > CCC(C)CC/C=C/C=C(\C)/C(C/C=C/C=C/C(=O)O[C@H]1[C@@H]([C@H](O[C@]2([C@@H]1O)C3=C(CO2)C=C(C=C3O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)/C=C/C=C/C=C/C(CC)O)O)O)O)O > 272 > 900.41435057 > 0 > 64 > 10 > 3 > 7 > 0 > 0 > 1 > -1 > 1 5 255 > 18 1 5 30 10 5 46 16 3 62 17 3 22 27 6 23 25 8 23 32 8 25 33 8 20 3 5 24 3 5 31 35 5 32 34 8 33 36 8 34 36 8 21 4 6 48 53 3 19 5 5 28 8 6 29 9 5 $$$$