CDK 1030232201 82 82 0 0 0 0 0 0 0 0999 V2000 8.2973 3.2765 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0653 2.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7103 3.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5874 4.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4784 3.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8639 3.9176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2648 2.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4020 4.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4490 2.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2340 1.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8409 5.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0658 5.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3874 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8220 5.3628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6533 5.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6326 5.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8282 5.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0658 6.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0028 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2072 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5709 6.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4571 5.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8908 6.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6533 7.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6024 -1.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8325 -1.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2540 5.2718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5800 6.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5619 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9833 4.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3480 6.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3588 -1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2605 -2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4481 5.5679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6087 4.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2359 -2.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1832 -1.8319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4447 -2.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0986 3.6843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2134 4.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9939 -1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1433 -3.2464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4285 2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0018 4.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0299 5.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7500 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2370 -2.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2169 3.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5819 2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1625 -2.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4138 -0.8586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6759 -3.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5510 1.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4046 2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9520 -0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9191 -3.8599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3375 0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8693 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6337 -0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1055 0.1947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6920 1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5720 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1569 0.8775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2537 -1.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 2 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 2 0 0 0 0 34 40 1 0 0 0 0 36 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 2 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 40 46 1 0 0 0 0 40 47 1 0 0 0 0 42 48 1 0 0 0 0 42 49 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 46 52 1 0 0 0 0 47 53 1 0 0 0 0 47 54 1 0 0 0 0 49 55 1 0 0 0 0 50 56 1 0 0 0 0 50 57 1 0 0 0 0 52 58 2 0 0 0 0 52 59 1 0 0 0 0 55 60 1 0 0 0 0 56 61 2 0 0 0 0 56 62 1 0 0 0 0 57 63 1 0 0 0 0 59 64 1 0 0 0 0 59 65 1 0 0 0 0 60 66 1 0 0 0 0 62 67 1 0 0 0 0 63 68 1 0 0 0 0 64 69 1 0 0 0 0 65 70 1 0 0 0 0 66 71 1 0 0 0 0 67 72 1 0 0 0 0 69 73 2 0 0 0 0 70 74 1 0 0 0 0 71 75 1 0 0 0 0 72 76 1 0 0 0 0 74 77 1 0 0 0 0 75 78 1 0 0 0 0 76 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 67 69 1 0 0 0 0 M END > CHEBI:213104 > Syringostatin B > 2 > 2-[(9Z)-21,24-bis(2-aminoethyl)-15-(3-aminopropyl)-3-(2-chloro-1-hydroxyethyl)-27-(3,4-dihydroxytetradecanoylamino)-9-ethylidene-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid > C50H87ClN12O19 > 1195.760 > 1194.58990 > 0 > ClCC(O)C1NC(=O)C(NC(=O)/C(/NC(=O)C(NC(=O)C(NC(=O)C(NC(C(NC(C(NC(C(COC1=O)NC(=O)CC(O)C(O)CCCCCCCCCC)=O)CCN)=O)CCN)=O)CCO)CCCN)C(O)C)=C/C)C(O)C(=O)O > InChI=1S/C50H87ClN12O19/c1-4-6-7-8-9-10-11-12-15-33(66)34(67)23-36(69)55-32-25-82-50(81)38(35(68)24-51)62-48(78)39(40(70)49(79)80)63-41(71)27(5-2)56-47(77)37(26(3)65)61-45(75)28(14-13-19-52)57-44(74)31(18-22-64)60-43(73)29(16-20-53)58-42(72)30(17-21-54)59-46(32)76/h5,26,28-35,37-40,64-68,70H,4,6-25,52-54H2,1-3H3,(H,55,69)(H,56,77)(H,57,74)(H,58,72)(H,59,76)(H,60,73)(H,61,75)(H,62,78)(H,63,71)(H,79,80)/b27-5- > FXAAMFXCTWRSIJ-HCEIJDMSSA-N $$$$