Mol:BMFYS7CAa004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 58 60 0 0 1 0 0 0 0 0999 V2000 2.9781 -4.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 -2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -5.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 -3.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2771 -2.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4111 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4111 -0.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2771 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1431 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1431 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8863 0.1671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4795 1.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4850 0.9761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0091 -2.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8159 1.7193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.0238 2.6974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1578 3.1974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4146 2.5283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4365 2.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9373 3.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0532 4.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8214 1.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7673 1.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8622 4.7797 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.4500 3.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2745 5.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6713 5.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7892 2.2010 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.5813 1.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9971 3.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8110 2.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1419 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.8851 0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3988 2.3348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4728 0.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4946 1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8255 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5686 -0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0824 1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1564 -0.3558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1782 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5091 -0.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5309 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8618 -1.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8837 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2145 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2364 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5673 -2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5891 -2.2888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.4654 -1.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8692 0.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5747 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38 40 1 0 0 0 0 22 26 1 1 0 0 0 38 41 1 0 0 0 0 23 27 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 30 31 1 0 0 0 0 43 46 1 0 0 0 0 30 33 1 0 0 0 0 46 47 1 0 0 0 0 27 30 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 21 19 1 0 0 0 0 49 50 1 0 0 0 0 24 28 1 6 0 0 0 50 51 1 0 0 0 0 23 24 1 0 0 0 0 51 52 1 0 0 0 0 19 14 1 0 0 0 0 52 53 1 0 0 0 0 15 17 1 0 0 0 0 53 54 1 0 0 0 0 17 18 2 0 0 0 0 54 55 1 0 0 0 0 18 19 1 0 0 0 0 43 44 1 0 0 0 0 21 28 1 6 0 0 0 43 45 1 0 0 0 0 23 22 1 0 0 0 0 46 56 1 1 0 0 0 21 22 1 0 0 0 0 47 57 2 0 0 0 0 24 25 1 0 0 0 0 51 58 2 0 0 0 0 25 29 1 0 0 0 0 55 7 1 0 0 0 0 29 34 1 0 0 0 0 7 6 1 0 0 0 0 15 14 2 0 0 0 0 14 13 1 0 0 0 0 13 12 2 0 0 0 0 7 10 2 0 0 0 0 12 11 1 0 0 0 0 11 16 2 0 0 0 0 16 20 1 0 0 0 0 30 32 2 0 0 0 0 6 5 1 0 0 0 0 16 15 1 0 0 0 0 5 4 1 0 0 0 0 34 36 1 0 0 0 0 4 3 1 0 0 0 0 37 38 1 0 0 0 0 3 2 1 0 0 0 0 34 35 2 0 0 0 0 2 1 1 0 0 0 0 38 39 2 0 0 0 0 1 9 2 0 0 0 0 34 37 1 0 0 0 0 1 8 1 0 0 0 0 S SKP 7 ID BMFYS7CAa004 NAME Pimeloyl-CoA FORMULA C28H46N7O19P3S EXACTMASS 909.1782 AVERAGEMASS 909.6879 SMILES C(CCCCCC(O)=O)(=O)SCCNC(CCNC(=O)[C@@H](C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c23)cnc2c(ncn3)N)[C@@H]1O)(O)=O)(O)=O)O)=O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01063 M END