Mol:BMCCCC--a015
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 63 67 0 0 1 0 0 0 0 0999 V2000 2.0933 -4.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -5.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 -3.4327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0388 -2.5192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 -2.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 -3.6018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7024 -4.1018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4237 -3.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0710 -3.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7401 -2.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 -2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0754 -1.5402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2094 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2094 -0.0402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0754 0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9414 -0.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9414 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6846 0.6289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2778 1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2833 1.4379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8074 -1.5402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6142 2.1811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.8221 3.1592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.9561 3.6592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.2129 2.9901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2348 3.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2929 1.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6238 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3669 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8807 1.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9547 0.1060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9765 0.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3074 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3292 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6601 -0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6820 -0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0128 -1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0347 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3656 -2.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3874 -1.8270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0273 -3.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7356 3.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8515 4.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6197 2.0765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5656 2.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6606 5.2415 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.2483 4.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0728 6.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4696 5.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5875 2.6628 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.7954 3.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3796 1.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6093 2.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9402 2.1275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.6834 1.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1971 2.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2711 1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2637 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6675 1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3730 0.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 1 0 0 0 8 7 1 0 0 0 0 7 1 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 8 3 1 1 0 0 0 2 44 2 0 0 0 0 4 9 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 43 2 0 0 0 0 13 42 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 17 2 0 0 0 0 22 21 1 0 0 0 0 21 20 2 0 0 0 0 20 18 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 27 47 1 1 0 0 0 26 27 1 0 0 0 0 24 47 1 1 0 0 0 26 25 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 24 22 1 0 0 0 0 48 53 1 0 0 0 0 53 55 1 0 0 0 0 53 54 2 0 0 0 0 53 56 1 0 0 0 0 60 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 60 29 1 0 0 0 0 57 56 1 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 6 0 0 0 34 62 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 63 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 25 45 1 1 0 0 0 26 46 1 1 0 0 0 50 49 1 0 0 0 0 49 51 1 0 0 0 0 49 52 2 0 0 0 0 46 49 1 0 0 0 0 S SKP 7 ID BMCCCC--a015 NAME Biotinyl-CoA FORMULA C31H50N9O18P3S2 EXACTMASS 993.1928 AVERAGEMASS 993.8318 SMILES O(P(O)(=O)OCC(C)(C)[C@H](O)C(=O)NCCC(NCCSC(CCCC[C@H](S4)[C@@H](N5)[C@@H](NC5=O)C4)=O)=O)P(OC[C@@H]([C@@H](OP(O)(O)=O)1)O[C@H](n(c32)cnc(c(N)ncn3)2)[C@@H]1O)(O)=O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01894 M END