CDK 1028232200 73 73 0 0 0 0 0 0 0 0999 V2000 9.9415 -0.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3039 -0.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5648 -0.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8133 5.5069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1667 6.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5969 5.7648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8419 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3213 6.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2121 5.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7654 6.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1029 1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1059 7.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7199 7.3945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9957 5.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0339 2.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 0.7067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9208 7.1893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9251 8.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 1.0105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 6.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7196 8.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2049 5.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8524 6.2671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3091 7.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9248 9.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 2.0758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1152 2.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 -0.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3536 6.9242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8934 3.1802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5347 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5315 6.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0612 4.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0865 3.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4502 3.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 -1.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 7.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1493 6.1241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8773 4.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6712 4.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 2.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7989 4.1249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2613 3.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 5.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 6.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 4.7821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4998 2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0067 4.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1198 4.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8475 5.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 5.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5025 4.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 5.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 4.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 6.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 1 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 1 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 16 10 1 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 6 0 0 0 23 19 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 1 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 31 25 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 6 0 0 0 40 35 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 40 45 1 0 0 0 0 40 46 1 6 0 0 0 41 47 2 0 0 0 0 41 48 1 0 0 0 0 42 49 1 0 0 0 0 43 50 2 0 0 0 0 51 43 1 0 0 0 0 44 52 2 0 0 0 0 44 53 1 0 0 0 0 45 54 2 0 0 0 0 45 55 1 0 0 0 0 46 56 1 0 0 0 0 49 57 1 0 0 0 0 51 58 1 0 0 0 0 51 59 1 1 0 0 0 60 55 1 0 0 0 0 56 61 1 0 0 0 0 56 62 1 0 0 0 0 57 63 1 0 0 0 0 58 64 1 0 0 0 0 59 65 1 0 0 0 0 59 66 1 0 0 0 0 60 67 1 6 0 0 0 63 68 1 0 0 0 0 63 69 1 0 0 0 0 64 70 2 0 0 0 0 67 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 60 64 1 0 0 0 0 M END > CHEBI:197938 > [Ile7]-surfactin > 2 > 3-[(3S,6R,9S,12S,15R,18S,21S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid > C53H93N7O13 > 1036.363 > 1035.68314 > 0 > O=C1OC(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(N[C@H](C(N[C@H](C(N[C@@H](C(N[C@H]1[C@H](CC)C)=O)CC(C)C)=O)CC(=O)O)=O)C(C)C)=O)CC(C)C)CCC(=O)O)CCCCCCCCCC(C)C > InChI=1S/C53H93N7O13/c1-13-35(12)46-53(72)73-36(22-20-18-16-14-15-17-19-21-30(2)3)28-42(61)54-37(23-24-43(62)63)47(66)55-38(25-31(4)5)48(67)56-39(26-32(6)7)50(69)59-45(34(10)11)52(71)58-41(29-44(64)65)49(68)57-40(27-33(8)9)51(70)60-46/h30-41,45-46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,67)(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,62,63)(H,64,65)/t35-,36?,37-,38-,39+,40+,41-,45-,46-/m0/s1 > JNNXJHQKBJBXQH-RBBWHCKKSA-N $$$$