Mol:BMFYB5CAa010
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 57 59 0 0 1 0 0 0 0 0999 V2000 | + | 57 59 0 0 1 0 0 0 0 0999 V2000 |
| − | 6.2727 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.2727 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2946 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2946 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6254 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6254 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6473 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6473 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9781 -4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9781 -4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9344 -4.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9344 -4.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.5817 -4.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5817 -4.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2872 -5.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2872 -5.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -4.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -4.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.6298 -2.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.6298 -2.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.7638 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.7638 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.7638 -0.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.7638 -0.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.6298 -0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.6298 -0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.4958 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.4958 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.4958 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.4958 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.2390 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.2390 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.8322 0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.8322 0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.8377 0.7085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.8377 0.7085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.3619 -2.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.3619 -2.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.1686 1.4516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 23.1686 1.4516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 23.3765 2.4298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 23.3765 2.4298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 22.5105 2.9298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 22.5105 2.9298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 21.7673 2.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 21.7673 2.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 20.7892 2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.7892 2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.2901 2.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.2901 2.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.4060 3.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.4060 3.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.1741 1.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.1741 1.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.1201 1.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.1201 1.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.2150 4.5121 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.2150 4.5121 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.8028 3.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.8028 3.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.6272 5.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.6272 5.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.0240 5.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.0240 5.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.1419 1.9333 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.1419 1.9333 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.9340 0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.9340 0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.3498 2.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.3498 2.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.1638 2.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.1638 2.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.4946 1.3981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.4946 1.3981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.2378 0.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.2378 0.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.7515 2.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.7515 2.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.8255 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.8255 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.8474 0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.8474 0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.1782 0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.1782 0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.9214 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.9214 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.4351 0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.4351 0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.5091 -0.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 14.5091 -0.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 13.5309 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.5309 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.8618 -1.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.8618 -1.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.8837 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.8837 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.2145 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.2145 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.2364 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.2364 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.5673 -2.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.5673 -2.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.5891 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5891 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.9200 -2.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.9200 -2.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.9418 -2.5564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.9418 -2.5564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.8181 -1.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.8181 -1.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.2219 0.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.2219 0.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.9274 -0.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.9274 -0.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 1 7 2 0 0 0 0 | + | 1 7 2 0 0 0 0 |
| − | 1 54 1 0 0 0 0 | + | 1 54 1 0 0 0 0 |
| − | 2 1 1 0 0 0 0 | + | 2 1 1 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 8 1 0 0 0 0 | + | 5 8 1 0 0 0 0 |
| − | 5 9 2 0 0 0 0 | + | 5 9 2 0 0 0 0 |
| − | 10 15 2 0 0 0 0 | + | 10 15 2 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 14 13 2 0 0 0 0 | + | 14 13 2 0 0 0 0 |
| − | 18 17 1 0 0 0 0 | + | 18 17 1 0 0 0 0 |
| − | 17 16 2 0 0 0 0 | + | 17 16 2 0 0 0 0 |
| − | 16 14 1 0 0 0 0 | + | 16 14 1 0 0 0 0 |
| − | 13 18 1 0 0 0 0 | + | 13 18 1 0 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 23 27 1 6 0 0 0 | + | 23 27 1 6 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 20 27 1 6 0 0 0 | + | 20 27 1 6 0 0 0 |
| − | 22 21 1 0 0 0 0 | + | 22 21 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 20 18 1 0 0 0 0 | + | 20 18 1 0 0 0 0 |
| − | 28 33 1 0 0 0 0 | + | 28 33 1 0 0 0 0 |
| − | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
| − | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
| − | 33 36 1 0 0 0 0 | + | 33 36 1 0 0 0 0 |
| − | 40 37 1 0 0 0 0 | + | 40 37 1 0 0 0 0 |
| − | 37 39 2 0 0 0 0 | + | 37 39 2 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 37 36 1 0 0 0 0 | + | 37 36 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 42 45 1 0 0 0 0 | + | 42 45 1 0 0 0 0 |
| − | 42 44 1 0 0 0 0 | + | 42 44 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 45 55 1 1 0 0 0 | + | 45 55 1 1 0 0 0 |
| − | 46 56 2 0 0 0 0 | + | 46 56 2 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 47 48 1 0 0 0 0 | + | 47 48 1 0 0 0 0 |
| − | 48 49 1 0 0 0 0 | + | 48 49 1 0 0 0 0 |
| − | 49 50 1 0 0 0 0 | + | 49 50 1 0 0 0 0 |
| − | 50 51 1 0 0 0 0 | + | 50 51 1 0 0 0 0 |
| − | 50 57 2 0 0 0 0 | + | 50 57 2 0 0 0 0 |
| − | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
| − | 52 53 1 0 0 0 0 | + | 52 53 1 0 0 0 0 |
| − | 53 54 1 0 0 0 0 | + | 53 54 1 0 0 0 0 |
| − | 21 25 1 1 0 0 0 | + | 21 25 1 1 0 0 0 |
| − | 22 26 1 1 0 0 0 | + | 22 26 1 1 0 0 0 |
| − | 30 29 1 0 0 0 0 | + | 30 29 1 0 0 0 0 |
| − | 29 32 1 0 0 0 0 | + | 29 32 1 0 0 0 0 |
| − | 29 31 2 0 0 0 0 | + | 29 31 2 0 0 0 0 |
| − | 26 29 1 0 0 0 0 | + | 26 29 1 0 0 0 0 |
| − | 3 6 1 0 0 0 0 | + | 3 6 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMFYB5CAa010 | + | ID BMFYB5CAa010 |
| − | NAME 3-Methyl-glutaconyl-CoA | + | NAME 3-Methyl-glutaconyl-CoA |
| − | FORMULA C27H42N7O19P3S | + | FORMULA C27H42N7O19P3S |
| − | EXACTMASS 893.1469 | + | EXACTMASS 893.1469 |
| − | AVERAGEMASS 893.6454 | + | AVERAGEMASS 893.6454 |
| − | SMILES C([C@H](C(NCCC(=O)NCCSC(=O)C=C(C)CC(O)=O)=O)O)(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)3)O[C@H]([C@@H]3O)n(c21)cnc(c(N)ncn2)1)(O)=O)(O)=O | + | SMILES C([C@H](C(NCCC(=O)NCCSC(=O)C=C(C)CC(O)=O)=O)O)(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)3)O[C@H]([C@@H]3O)n(c21)cnc(c(N)ncn2)1)(O)=O)(O)=O |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03231 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03231 |
M END | M END | ||
| − | |||
Revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
57 59 0 0 1 0 0 0 0 0999 V2000
6.2727 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -4.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -4.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -5.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6298 -2.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7638 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7638 -0.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.6298 -0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4958 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4958 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2390 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8322 0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8377 0.7085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.3619 -2.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1686 1.4516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.3765 2.4298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.5105 2.9298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.7673 2.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7892 2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2901 2.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4060 3.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1741 1.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1201 1.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2150 4.5121 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.8028 3.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6272 5.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0240 5.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1419 1.9333 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.9340 0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3498 2.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1638 2.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4946 1.3981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.2378 0.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7515 2.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8474 0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1782 0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9214 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4351 0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 -0.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5309 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8618 -1.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2145 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5673 -2.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9200 -2.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -2.5564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.8181 -1.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2219 0.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9274 -0.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0 0 0 0
1 7 2 0 0 0 0
1 54 1 0 0 0 0
2 1 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 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 39 2 0 0 0 0
37 38 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 44 1 0 0 0 0
42 43 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
3 6 1 0 0 0 0
S SKP 7
ID BMFYB5CAa010
NAME 3-Methyl-glutaconyl-CoA
FORMULA C27H42N7O19P3S
EXACTMASS 893.1469
AVERAGEMASS 893.6454
SMILES C([C@H](C(NCCC(=O)NCCSC(=O)C=C(C)CC(O)=O)=O)O)(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)3)O[C@H]([C@@H]3O)n(c21)cnc(c(N)ncn2)1)(O)=O)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03231
M END
