Mol:BMMCBZ1Sa041
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 57 60 0 0 1 0 0 0 0 0999 V2000 3.6473 -3.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -3.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -5.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -5.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -4.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 -2.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -4.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6517 -2.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7856 -1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7856 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6517 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5177 -0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5177 -1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2608 0.0034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8541 0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8596 0.8124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3837 -2.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1904 1.5556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3984 2.5337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5323 3.0337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7892 2.3646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8110 2.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3119 2.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4278 4.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1959 1.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1419 1.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2368 4.6160 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.8246 3.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6490 5.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0458 5.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1638 2.0373 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.9559 1.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3717 3.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1856 2.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5165 1.5021 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.2596 0.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7733 2.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8474 0.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8692 0.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2001 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9432 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4569 0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5309 -0.5195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5528 -0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8837 -1.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9055 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2364 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2582 -1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5891 -2.1252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6110 -1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9637 -2.4525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.8400 -1.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2438 0.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9492 -0.4310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 13 2 0 0 0 0 18 17 1 0 0 0 0 17 16 2 0 0 0 0 16 14 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 23 27 1 6 0 0 0 22 23 1 0 0 0 0 20 27 1 6 0 0 0 22 21 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 24 28 1 0 0 0 0 20 18 1 0 0 0 0 28 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 40 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 40 41 1 0 0 0 0 37 36 1 0 0 0 0 41 42 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 45 46 1 0 0 0 0 45 55 1 1 0 0 0 46 56 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 57 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 21 25 1 1 0 0 0 22 26 1 1 0 0 0 30 29 1 0 0 0 0 29 32 1 0 0 0 0 29 31 2 0 0 0 0 26 29 1 0 0 0 0 54 8 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 6 5 2 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 3 2 1 0 0 0 0 7 1 1 0 0 0 0 S SKP 7 ID BMMCBZ1Sa041 NAME Phenyl-acetyl-CoA FORMULA C29H42N7O17P3S EXACTMASS 885.157 AVERAGEMASS 885.668 SMILES C(C([C@H](C(=O)NCCC(NCCSC(Cc(c4)cccc4)=O)=O)O)(C)C)OP(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 KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00582 M END