CDK 1029232200 72 74 0 0 0 0 0 0 0 0999 V2000 9.2881 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5901 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4151 -0.5230 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 7.8592 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -3.7125 0.0000 C 0 0 0 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 12.8605 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.8875 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 5.7158 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -0.4125 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 4.2868 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7144 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7144 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.4750 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 2 4 1 0 0 0 0 5 3 1 1 0 0 0 4 6 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 10 5 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 1 0 0 0 7 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 1 0 0 0 10 17 1 0 0 0 0 18 11 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 21 15 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 6 0 0 0 25 18 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 1 0 0 0 21 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 1 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 35 29 1 0 0 0 0 34 36 1 0 0 0 0 37 34 1 1 0 0 0 35 38 1 0 0 0 0 35 39 1 1 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 2 0 0 0 0 38 43 1 0 0 0 0 40 44 2 0 0 0 0 40 45 1 0 0 0 0 43 46 2 0 0 0 0 43 47 1 0 0 0 0 48 45 1 1 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 48 51 1 0 0 0 0 48 52 1 0 0 0 0 51 53 2 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 54 56 1 0 0 0 0 57 54 1 0 0 0 0 55 58 1 0 0 0 0 55 59 1 0 0 0 0 56 60 1 0 0 0 0 57 61 1 6 0 0 0 57 62 1 0 0 0 0 60 63 1 0 0 0 0 61 64 2 0 0 0 0 61 65 1 0 0 0 0 66 65 1 1 0 0 0 66 67 1 0 0 0 0 68 66 1 0 0 0 0 67 69 2 0 0 0 0 67 70 1 0 0 0 0 68 71 1 6 0 0 0 68 72 1 0 0 0 0 19 25 1 0 0 0 0 28 32 1 0 0 0 0 62 63 1 0 0 0 0 M END > CHEBI:202374 > GE-3B > 2 > (2R,3S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(3R)-2-[(2S,3S)-2-[[2-[(2R,5S,6S)-6-[(2E,4S,6E)-4,6-dimethyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxypropanoyl]amino]-3-hydroxy-4-methylpentanoyl]diazinane-3-carbonyl]-hydroxyamino]propanoyl]-methylamino]-4-methylpentanoyl]diazinane-3-carbonyl]amino]-3-hydroxybutanoic acid > C49H82N8O15 > 1023.236 > 1022.58996 > 0 > O=C(N[C@H](C(=O)N1NCCC[C@@H]1C(=O)N(O)[C@H](C(=O)N([C@@H](C(=O)N2NCCC[C@H]2C(=O)N[C@@H](C(=O)O)[C@@H](O)C)CC(C)C)C)C)[C@@H](O)C(C)C)C(O)([C@@]3(O[C@H](/C(=C/[C@@H](C(=O)/C(=C/C)/C)C)/C)[C@@H](C)CC3)O)C > InChI=1S/C49H82N8O15/c1-14-27(6)39(60)29(8)24-30(9)40-28(7)19-20-49(70,72-40)48(12,69)47(68)53-37(38(59)26(4)5)45(65)56-34(18-16-22-51-56)44(64)57(71)31(10)42(62)54(13)35(23-25(2)3)43(63)55-33(17-15-21-50-55)41(61)52-36(32(11)58)46(66)67/h14,24-26,28-29,31-38,40,50-51,58-59,69-71H,15-23H2,1-13H3,(H,52,61)(H,53,68)(H,66,67)/b27-14+,30-24+/t28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,48?,49+/m0/s1 > JZHHEDXKUYAXEI-XEOSYUJQSA-N $$$$