442674 -OEChem-09272320492D 98105 0 1 0 0 0 0 0999 V2000 7.5699 -1.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0843 -1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0944 -0.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2960 1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -1.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6880 -4.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 0.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3206 -5.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4862 -2.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7335 -1.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3842 -6.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5227 -4.6945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -5.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5380 -2.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9032 2.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2124 -4.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3595 -2.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 4.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7272 4.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5259 5.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 5.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 4.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 3.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8204 0.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0093 2.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9992 1.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.6179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0372 0.0893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0830 0.3351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3642 -0.8767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3718 -3.4094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9385 -1.1563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3006 -3.3268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3157 -2.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9694 -4.3863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3982 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4466 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9442 -4.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8288 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8851 -3.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7462 -0.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6693 -5.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9469 -1.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0039 -3.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0372 2.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0706 -4.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5384 -2.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6618 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4323 1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 2.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 2.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3982 2.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2461 -0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0779 3.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 3.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 3.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 2.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 4.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8355 0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2411 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 4.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8254 0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4199 1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4148 1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7291 -1.2189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 0.6903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6424 0.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 -1.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -3.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5038 -0.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7043 -3.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 -4.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8363 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7082 -0.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0779 -4.8666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5626 -4.3067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2367 -1.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5281 -5.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1425 -4.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6749 3.2859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5136 -6.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8320 -2.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 1.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2187 0.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4957 -1.1841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 4.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6803 5.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1242 5.0031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 6.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 5.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1827 0.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3716 2.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6161 1.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 33 1 0 0 0 0 2 28 1 0 0 0 0 2 38 1 0 0 0 0 3 30 1 0 0 0 0 3 42 1 0 0 0 0 4 29 1 0 0 0 0 4 46 1 0 0 0 0 33 5 1 6 0 0 0 5 49 1 0 0 0 0 6 41 1 0 0 0 0 6 43 1 0 0 0 0 7 37 1 0 0 0 0 7 51 1 0 0 0 0 36 8 1 1 0 0 0 8 82 1 0 0 0 0 9 38 2 0 0 0 0 10 42 2 0 0 0 0 11 43 2 0 0 0 0 12 45 1 0 0 0 0 12 83 1 0 0 0 0 13 47 1 0 0 0 0 13 85 1 0 0 0 0 14 48 1 0 0 0 0 14 86 1 0 0 0 0 15 46 2 0 0 0 0 16 47 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 90 1 0 0 0 0 20 58 1 0 0 0 0 20 91 1 0 0 0 0 21 60 1 0 0 0 0 21 92 1 0 0 0 0 22 61 1 0 0 0 0 22 93 1 0 0 0 0 23 64 1 0 0 0 0 23 94 1 0 0 0 0 24 65 1 0 0 0 0 24 95 1 0 0 0 0 25 66 1 0 0 0 0 25 96 1 0 0 0 0 26 67 1 0 0 0 0 26 97 1 0 0 0 0 27 68 1 0 0 0 0 27 98 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 69 1 1 0 0 0 29 30 1 0 0 0 0 29 70 1 1 0 0 0 30 33 1 0 0 0 0 30 71 1 6 0 0 0 31 37 1 0 0 0 0 31 72 1 1 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 32 73 1 6 0 0 0 33 74 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 6 0 0 0 34 75 1 0 0 0 0 35 40 1 0 0 0 0 35 41 2 0 0 0 0 36 43 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 39 47 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 40 42 1 0 0 0 0 40 44 2 0 0 0 0 41 45 1 0 0 0 0 44 48 1 0 0 0 0 44 81 1 0 0 0 0 45 48 2 0 0 0 0 46 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 87 1 0 0 0 0 60 61 2 0 0 0 0 62 67 1 0 0 0 0 62 88 1 0 0 0 0 63 66 2 0 0 0 0 63 89 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 > 442674 > 1 > 1970 > 27 > 13 > 5 > AAADceB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAACRVAAAGgAACAAADRSwmAMwDoAABgCIAiDSCAICCAAkIAAAiAFGiMgdNzKGNRqieyOlwBUPuYfL7vzOoAABCAAYQABAAAIQADCAAAAAAAAAAA== > 2-[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid > 2-[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid > 2-[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid > 2-[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid > 2-[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonakis(oxidanyl)-2,10,23,28,32-pentakis(oxidanylidene)-5-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]ethanoic acid > 2-[(4R,5S,7R,25S,26R,29S,30S,31S)-5-galloyloxy-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaketo-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid > InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1 > HGJXAVROWQLCTP-YABCKIEDSA-N > 0.4 > 954.09744568 > C41H30O27 > 954.7 > C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=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]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O > 447 > 954.09744568 > 0 > 68 > 8 > 0 > 0 > 0 > 0 > 1 > 994 > 1 5 255 > 28 69 5 29 70 5 30 71 6 31 72 5 32 73 6 34 39 6 35 40 8 35 41 8 40 44 8 41 45 8 44 48 8 45 48 8 33 5 6 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 36 8 5 $$$$