16760133 -OEChem-05112410292D 118121 0 1 0 0 0 0 0999 V2000 6.6227 -1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 2.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -2.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -2.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 1.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 0.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 0.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 1.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -5.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 -4.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 -3.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0868 -0.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 4.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -6.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 6.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 -1.9283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.6877 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4888 -4.9283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 5.4102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -0.4283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8907 1.5717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4888 0.0717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7567 0.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 1.0717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3548 -1.4283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3548 -0.4283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9771 1.1650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4888 -1.9283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3080 1.9081 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8080 2.7741 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6227 -3.4283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6227 -4.4283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7567 -4.9283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8907 -4.4283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8907 -3.4283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0246 -2.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 3.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0868 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 4.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -5.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 5.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9528 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 -6.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8189 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6849 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5509 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4170 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2830 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1490 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0150 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8811 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7471 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6131 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4791 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6131 -2.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 -0.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 1.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 0.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 0.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 -0.5109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 1.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -1.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -0.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 0.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -2.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 2.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 3.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -2.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1597 -4.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -5.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -5.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 -2.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -2.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 1.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 2.1917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 0.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -0.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 1.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -4.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4232 -2.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 -2.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 3.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 -6.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 -5.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 5.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 4.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 5.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9528 -2.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -3.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0448 -6.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -6.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6648 -5.8914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8189 -0.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2864 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0834 -2.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9495 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1524 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0184 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8155 -2.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6815 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8844 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7505 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5475 -2.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4136 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6165 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4825 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2796 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1456 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3485 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1500 -2.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7891 -1.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0161 -1.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1691 -0.8914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9931 -2.9283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6131 -3.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2331 -2.9283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 29 1 0 0 0 0 2 22 1 0 0 0 0 2 31 1 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 23 1 0 0 0 0 4 76 1 0 0 0 0 5 32 1 0 0 0 0 5 36 1 0 0 0 0 6 25 1 0 0 0 0 6 77 1 0 0 0 0 7 27 1 0 0 0 0 7 78 1 0 0 0 0 8 28 1 0 0 0 0 8 79 1 0 0 0 0 9 30 1 0 0 0 0 9 80 1 0 0 0 0 10 34 1 0 0 0 0 10 85 1 0 0 0 0 11 35 1 0 0 0 0 11 86 1 0 0 0 0 12 37 1 0 0 0 0 12 91 1 0 0 0 0 13 39 2 0 0 0 0 14 40 2 0 0 0 0 15 42 2 0 0 0 0 16 43 2 0 0 0 0 17 26 1 0 0 0 0 17 39 1 0 0 0 0 17 74 1 0 0 0 0 18 31 1 0 0 0 0 18 38 2 0 0 0 0 18 40 1 0 0 0 0 19 33 1 0 0 0 0 19 42 1 0 0 0 0 19 81 1 0 0 0 0 20 40 1 0 0 0 0 20 43 1 0 0 0 0 20 89 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 58 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 33 71 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 36 37 1 0 0 0 0 36 75 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 38 41 1 0 0 0 0 38 84 1 0 0 0 0 39 44 1 0 0 0 0 41 43 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 42 45 1 0 0 0 0 44 46 2 0 0 0 0 44 90 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 46 47 1 0 0 0 0 46 95 1 0 0 0 0 47 48 1 0 0 0 0 47 96 1 0 0 0 0 47 97 1 0 0 0 0 48 49 1 0 0 0 0 48 98 1 0 0 0 0 48 99 1 0 0 0 0 49 50 1 0 0 0 0 49100 1 0 0 0 0 49101 1 0 0 0 0 50 51 1 0 0 0 0 50102 1 0 0 0 0 50103 1 0 0 0 0 51 52 1 0 0 0 0 51104 1 0 0 0 0 51105 1 0 0 0 0 52 53 1 0 0 0 0 52106 1 0 0 0 0 52107 1 0 0 0 0 53 54 1 0 0 0 0 53108 1 0 0 0 0 53109 1 0 0 0 0 54 55 1 0 0 0 0 54110 1 0 0 0 0 54111 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55112 1 0 0 0 0 56113 1 0 0 0 0 56114 1 0 0 0 0 56115 1 0 0 0 0 57116 1 0 0 0 0 57117 1 0 0 0 0 57118 1 0 0 0 0 M CHG 1 18 1 M END > 16760133 > 1 > 1420 > 16 > 11 > 19 > AAADcfB/vgAAAAAAAAAAAAAAAAAAASAAAAAkSIAAAAAAAAAAAAAAHgAQCAAADTzxgAcDCAPABgCoADFzFACAAAAgAAAICIE4AEiTEAIAgQAvQAAPlyKfAYPw8O8MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (E)-N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[2-[5-(2,4-dioxo-5H-pyrimidin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-hydroxy-ethyl]-4,5-dihydroxy-tetrahydropyran-3-yl]-12-methyl-tridec-2-enamide > (E)-N-[2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[2-[5-(2,4-dioxo-5H-pyrimidin-1-ium-1-yl)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl]-4,5-dihydroxy-3-oxanyl]-12-methyl-2-tridecenamide > (E)-N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxo-5H-pyrimidin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltridec-2-enamide > (E)-N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxo-5H-pyrimidin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltridec-2-enamide > (E)-N-[2-[3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[2-[5-[2,4-bis(oxidanylidene)-5H-pyrimidin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl]-4,5-bis(oxidanyl)oxan-3-yl]-12-methyl-tridec-2-enamide > (E)-N-[2-(3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-6-[2-[5-(2,4-diketo-5H-pyrimidin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-hydroxy-ethyl]-4,5-dihydroxy-tetrahydropyran-3-yl]-12-methyl-tridec-2-enamide > InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13,15,18,20-22,25-36,42,44,47-52H,4-10,12,14,16-17H2,1-3H3,(H2-,38,39,40,43,45,46,53)/p+1/b13-11+ > YBMLDQPRJCNYOE-ACCUITESSA-O > -0.6 > 817.40825687 > C37H61N4O16+ > 817.9 > CC(C)CCCCCCCCC=CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)[N+]4=CCC(=O)NC4=O)O)O)O)O)O > CC(C)CCCCCCCC/C=C/C(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)[N+]4=CCC(=O)NC4=O)O)O)O)O)O > 306 > 817.40825687 > 1 > 57 > 0 > 15 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 34 10 3 35 11 3 26 17 3 31 18 3 33 19 3 22 2 3 21 24 3 29 3 3 32 3 3 36 37 3 23 4 3 25 6 3 27 7 3 28 8 3 30 9 3 $$$$