Mol:BMFYS6CAa009
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 58 60 0 0 1 0 0 0 0 0999 V2000 | + | 58 60 0 0 1 0 0 0 0 0999 V2000 |
| − | 6.9418 -3.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.9418 -3.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.9637 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.9637 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2946 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2946 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3164 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3164 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6473 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6473 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6691 -4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6691 -4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.2509 -4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2509 -4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6036 -4.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6036 -4.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -5.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -5.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3601 -3.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3601 -3.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.2989 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.2989 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.4329 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.4329 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.4329 -0.9776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.4329 -0.9776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.2989 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.2989 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.1650 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.1650 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.1650 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.1650 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.9081 -0.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.9081 -0.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.5014 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.5014 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.5069 0.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.5069 0.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 26.0310 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 26.0310 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.8377 1.2437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 23.8377 1.2437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 24.0456 2.2219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 24.0456 2.2219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 23.1796 2.7219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 23.1796 2.7219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 22.4365 2.0527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 22.4365 2.0527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 21.4583 2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.4583 2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.9592 2.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.9592 2.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.0751 3.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.0751 3.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.8432 1.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.8432 1.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.7892 1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.7892 1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.8841 4.3042 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.8841 4.3042 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.4719 3.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.4719 3.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.2963 5.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.2963 5.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.6931 4.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.6931 4.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.8110 1.7254 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.8110 1.7254 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.6031 0.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.6031 0.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.0190 2.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.0190 2.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.8329 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.8329 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.1638 1.1902 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.1638 1.1902 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.9069 0.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.9069 0.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.4206 1.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.4206 1.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.4946 0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.4946 0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.5165 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.5165 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.8474 -0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.8474 -0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.5905 -0.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.5905 -0.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.1042 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.1042 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.1782 -0.8313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 15.1782 -0.8313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 14.2001 -0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.2001 -0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.5309 -1.3666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.5309 -1.3666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.5528 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.5528 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.8837 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.8837 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.9055 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.9055 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.2364 -2.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.2364 -2.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.2582 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.2582 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.5891 -2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5891 -2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.6110 -2.7644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.6110 -2.7644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.4872 -1.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.4872 -1.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.8911 0.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.8911 0.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.5965 -0.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.5965 -0.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
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| − | 15 14 2 0 0 0 0 | + | 15 14 2 0 0 0 0 |
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| − | 18 17 2 0 0 0 0 | + | 18 17 2 0 0 0 0 |
| − | 17 15 1 0 0 0 0 | + | 17 15 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
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| − | 23 22 1 0 0 0 0 | + | 23 22 1 0 0 0 0 |
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| − | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
| − | 34 37 1 0 0 0 0 | + | 34 37 1 0 0 0 0 |
| − | 41 38 1 0 0 0 0 | + | 41 38 1 0 0 0 0 |
| − | 38 39 2 0 0 0 0 | + | 38 39 2 0 0 0 0 |
| − | 38 40 1 0 0 0 0 | + | 38 40 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 38 37 1 0 0 0 0 | + | 38 37 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 43 46 1 0 0 0 0 | + | 43 46 1 0 0 0 0 |
| − | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
| − | 43 45 1 0 0 0 0 | + | 43 45 1 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 46 56 1 1 0 0 0 | + | 46 56 1 1 0 0 0 |
| − | 47 57 2 0 0 0 0 | + | 47 57 2 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 |
| − | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
| − | 51 58 2 0 0 0 0 | + | 51 58 2 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 |
| − | 54 55 1 0 0 0 0 | + | 54 55 1 0 0 0 0 |
| − | 22 26 1 1 0 0 0 | + | 22 26 1 1 0 0 0 |
| − | 23 27 1 1 0 0 0 | + | 23 27 1 1 0 0 0 |
| − | 31 30 1 0 0 0 0 | + | 31 30 1 0 0 0 0 |
| − | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
| − | 30 33 2 0 0 0 0 | + | 30 33 2 0 0 0 0 |
| − | 27 30 1 0 0 0 0 | + | 27 30 1 0 0 0 0 |
| − | 5 4 1 0 0 0 0 | + | 5 4 1 0 0 0 0 |
| − | 6 10 1 0 0 0 0 | + | 6 10 1 0 0 0 0 |
| − | 6 9 2 0 0 0 0 | + | 6 9 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
| − | 3 2 1 0 0 0 0 | + | 3 2 1 0 0 0 0 |
| − | 3 8 2 0 0 0 0 | + | 3 8 2 0 0 0 0 |
| − | 1 7 2 0 0 0 0 | + | 1 7 2 0 0 0 0 |
| − | 2 1 1 0 0 0 0 | + | 2 1 1 0 0 0 0 |
| − | 1 55 1 0 0 0 0 | + | 1 55 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMFYS6CAa009 | + | ID BMFYS6CAa009 |
| − | NAME 3-Oxo-adipyl-CoA | + | NAME 3-Oxo-adipyl-CoA |
| − | FORMULA C27H42N7O20P3S | + | FORMULA C27H42N7O20P3S |
| − | EXACTMASS 909.1418 | + | EXACTMASS 909.1418 |
| − | AVERAGEMASS 909.6448 | + | AVERAGEMASS 909.6448 |
| − | SMILES C([C@H](C(NCCC(NCCSC(CC(CCC(O)=O)=O)=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(NCCSC(CC(CCC(O)=O)=O)=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+C02232 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02232 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
58 60 0 0 1 0 0 0 0 0999 V2000
6.9418 -3.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9637 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2509 -4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 -4.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -5.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 -3.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2989 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4329 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4329 -0.9776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.2989 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1650 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1650 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9081 -0.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.5014 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5069 0.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0310 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8377 1.2437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.0456 2.2219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.1796 2.7219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.4365 2.0527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.4583 2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9592 2.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0751 3.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8432 1.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7892 1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8841 4.3042 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.4719 3.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2963 5.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6931 4.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8110 1.7254 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.6031 0.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0190 2.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8329 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1638 1.1902 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.9069 0.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4206 1.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4946 0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5165 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8474 -0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5905 -0.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1042 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1782 -0.8313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2001 -0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 -1.3666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5528 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9055 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -2.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2582 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6110 -2.7644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15.4872 -1.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8911 0.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5965 -0.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 16 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
15 14 2 0 0 0 0
19 18 1 0 0 0 0
18 17 2 0 0 0 0
17 15 1 0 0 0 0
14 19 1 0 0 0 0
16 20 1 0 0 0 0
24 28 1 6 0 0 0
23 24 1 0 0 0 0
21 28 1 6 0 0 0
23 22 1 0 0 0 0
21 22 1 0 0 0 0
24 25 1 0 0 0 0
25 29 1 0 0 0 0
21 19 1 0 0 0 0
29 34 1 0 0 0 0
34 36 1 0 0 0 0
34 35 2 0 0 0 0
34 37 1 0 0 0 0
41 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
41 42 1 0 0 0 0
38 37 1 0 0 0 0
42 43 1 0 0 0 0
43 46 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
46 47 1 0 0 0 0
46 56 1 1 0 0 0
47 57 2 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
51 52 1 0 0 0 0
51 58 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
22 26 1 1 0 0 0
23 27 1 1 0 0 0
31 30 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
27 30 1 0 0 0 0
5 4 1 0 0 0 0
6 10 1 0 0 0 0
6 9 2 0 0 0 0
5 6 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
3 8 2 0 0 0 0
1 7 2 0 0 0 0
2 1 1 0 0 0 0
1 55 1 0 0 0 0
S SKP 7
ID BMFYS6CAa009
NAME 3-Oxo-adipyl-CoA
FORMULA C27H42N7O20P3S
EXACTMASS 909.1418
AVERAGEMASS 909.6448
SMILES C([C@H](C(NCCC(NCCSC(CC(CCC(O)=O)=O)=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+C02232
M END
