3001497 -OEChem-09272320502D 96104 0 1 0 0 0 0 0999 V2000 12.9580 -0.9629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4538 -1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4851 -2.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7490 0.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3194 -3.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6373 -3.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8202 -0.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8046 -2.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 -0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 -1.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8507 -3.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4457 -3.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4574 0.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9223 1.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0884 2.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0614 1.6880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8275 -2.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -0.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 3.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2514 3.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0501 3.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0716 4.4969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4092 3.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 2.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 -2.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 -4.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 -4.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0553 -1.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9079 -2.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8543 -1.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8656 -2.0116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5614 -1.1099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9899 -0.2781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1440 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8883 -2.0758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4176 -2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 -0.3045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0914 -0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2868 -2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6533 0.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3116 -3.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4501 -2.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7517 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4716 0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8383 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8053 1.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5614 0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 -1.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8543 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 -0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8883 1.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 -2.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6021 2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6033 2.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 2.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3402 3.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3341 3.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3530 -3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6643 2.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 2.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3834 -2.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 -3.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7253 -3.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1660 -2.6737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7029 -1.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3285 -1.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5085 0.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8883 -2.9258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 0.3155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2400 -3.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 -2.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2324 -1.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2579 -3.9768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1935 -3.8442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2804 -1.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3817 1.4649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6728 1.3128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6911 2.4179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1990 2.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9636 -3.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 -1.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4236 3.7607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2045 3.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8919 4.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 4.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 3.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 1.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6624 -4.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 -4.3738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 38 1 0 0 0 0 2 35 1 0 0 0 0 2 37 1 0 0 0 0 3 30 1 0 0 0 0 3 42 1 0 0 0 0 4 33 1 0 0 0 0 4 44 1 0 0 0 0 5 29 1 0 0 0 0 5 78 1 0 0 0 0 6 29 1 0 0 0 0 6 79 1 0 0 0 0 7 32 1 0 0 0 0 7 48 1 0 0 0 0 31 8 1 6 0 0 0 8 80 1 0 0 0 0 37 9 1 1 0 0 0 9 49 1 0 0 0 0 10 43 1 0 0 0 0 10 51 1 0 0 0 0 11 39 2 0 0 0 0 12 42 2 0 0 0 0 13 45 1 0 0 0 0 13 82 1 0 0 0 0 14 44 2 0 0 0 0 15 47 1 0 0 0 0 15 83 1 0 0 0 0 16 48 2 0 0 0 0 17 49 2 0 0 0 0 18 51 2 0 0 0 0 19 57 1 0 0 0 0 19 88 1 0 0 0 0 20 58 1 0 0 0 0 20 89 1 0 0 0 0 21 60 1 0 0 0 0 21 90 1 0 0 0 0 22 61 1 0 0 0 0 22 91 1 0 0 0 0 23 64 1 0 0 0 0 23 92 1 0 0 0 0 24 65 1 0 0 0 0 24 93 1 0 0 0 0 25 66 1 0 0 0 0 25 94 1 0 0 0 0 26 67 1 0 0 0 0 26 95 1 0 0 0 0 27 68 1 0 0 0 0 27 96 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 28 36 1 0 0 0 0 28 69 1 6 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 1 0 0 0 31 39 1 0 0 0 0 32 33 1 0 0 0 0 32 71 1 6 0 0 0 33 37 1 0 0 0 0 33 72 1 1 0 0 0 34 38 2 0 0 0 0 34 40 1 0 0 0 0 35 43 1 0 0 0 0 35 73 1 6 0 0 0 36 41 2 0 0 0 0 36 42 1 0 0 0 0 37 74 1 0 0 0 0 38 45 1 0 0 0 0 39 41 1 0 0 0 0 40 44 1 0 0 0 0 40 46 2 0 0 0 0 41 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 45 47 2 0 0 0 0 46 47 1 0 0 0 0 46 81 1 0 0 0 0 48 50 1 0 0 0 0 49 55 1 0 0 0 0 50 52 1 0 0 0 0 50 56 2 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 52 57 2 0 0 0 0 53 54 1 0 0 0 0 53 59 2 0 0 0 0 54 58 2 0 0 0 0 55 62 2 0 0 0 0 55 63 1 0 0 0 0 56 60 1 0 0 0 0 56 84 1 0 0 0 0 57 61 1 0 0 0 0 58 64 1 0 0 0 0 59 65 1 0 0 0 0 59 85 1 0 0 0 0 60 61 2 0 0 0 0 62 67 1 0 0 0 0 62 86 1 0 0 0 0 63 66 2 0 0 0 0 63 87 1 0 0 0 0 64 65 2 0 0 0 0 66 68 1 0 0 0 0 67 68 2 0 0 0 0 M END > 3001497 > 1 > 2080 > 27 > 14 > 3 > AAADceB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAACRVAAAGgAACAAADRSwmAMwDoAABgCIAqDSCAICCAAkIAAAiAFGiMgdJzaGNR6ieSOl4BUPuYfK7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA== > [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate > 3,4,5-trihydroxybenzoic acid [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] ester > [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate > [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate > [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecakis(oxidanyl)-2,5,10,23,31-pentakis(oxidanylidene)-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-tris(oxidanyl)benzoate > 3,4,5-trihydroxybenzoic acid [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaketo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] ester > InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1 > JQQBXPCJFAKSPG-SVYIMCMUSA-N > -0.6 > 952.08179561 > C41H28O27 > 952.6 > C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O > C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O > 450 > 952.08179561 > 0 > 68 > 7 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 28 69 6 30 70 5 32 71 6 33 72 5 34 38 8 34 40 8 35 73 6 38 45 8 40 46 8 45 47 8 46 47 8 50 52 8 50 56 8 52 57 8 53 54 8 53 59 8 54 58 8 55 62 8 55 63 8 56 60 8 57 61 8 58 64 8 59 65 8 60 61 8 62 67 8 63 66 8 64 65 8 66 68 8 67 68 8 31 8 6 37 9 5 $$$$