Mol:BMCCPPBL0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 43 46 0 0 0 0 0 0 0 0999 V2000 -1.9192 -1.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 -2.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 -3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -2.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 -2.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3655 -2.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 -1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 0.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2238 0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 1.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 2.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6989 2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 2.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 -1.8459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 1.8379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 -2.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 -3.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 -4.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -3.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 1.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 2.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 2.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 3.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 4.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 -1.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 3.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 2.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 3.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 2.2397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 -0.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 -1.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 22 1 0 16 23 1 1 4 20 1 1 4 3 1 0 3 2 2 0 1 20 1 0 14 15 1 0 4 5 1 0 5 6 1 0 16 15 1 0 1 36 2 0 7 6 2 0 19 37 2 0 12 11 2 0 3 25 1 0 16 17 1 0 25 26 1 0 8 28 1 0 23 19 1 0 28 29 1 0 19 18 1 0 21 9 1 0 12 30 1 0 9 8 2 0 30 31 1 0 8 7 1 0 6 21 1 0 31 38 1 0 18 17 2 0 29 39 1 0 9 10 1 0 7 27 1 0 10 11 1 0 13 32 1 0 2 1 1 0 17 33 1 0 22 14 1 0 18 34 1 0 14 13 2 0 34 35 2 0 13 12 1 0 2 24 1 0 38 40 2 0 38 41 1 0 39 42 1 0 39 43 2 0 S SKP 7 ID BMCCPPBL0003 NAME 3- [2- [ [3- (2-Carboxyethyl) -5- [(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl) methyl] -4-methyl-1H-pyrrol-2-yl] methyl] -5- [(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl) methyl] -4-methyl-1H-pyrrol-3-yl] propanoicacid CAS_RN 17208-65-0 FORMULA C33H42N4O6 EXACTMASS 590.310435096 AVERAGEMASS 590.70994 SMILES C(C=1CC)(Cc(c4C)nc(c4CCC(O)=O)Cc(c(CCC(O)=O)2)nc(CC(C(C)=3)NC(C3C=C)=O)c2C)NC(=O)C1C SMILES C(C=1CC)(Cc(c4C)nc(c4CCC(O)=O)Cc(c(CCC(O)=O)2)nc(CC(C(C)=3)NC(C3C=C)=O)c2C)NC(=O)C1C SMILES C(C=1CC)(Cc(c4C)nc(c4CCC(O)=O)Cc(c(CCC(O)=O)2)nc(CC(C(C)=3)NC(C3C=C)=O)c2C)NC(=O)C1C M END