Mol:BMFYB4CAa001
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 |
| − | 5.2946 -3.1956 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 |
| − | 4.3164 -2.9877 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 |
| − | 3.6473 -3.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 3.6473 -3.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 2.9781 -4.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9781 -4.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3904 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3904 -4.4000 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 | + | 5.6036 -4.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9041 -3.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9041 -3.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2872 -5.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2872 -5.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -4.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -4.2661 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 | + | 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 -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 | + | 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 | + | 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 -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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 22.1904 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 21.4278 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 | + | 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 | + | 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 | + | 22.2368 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 15.7733 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 | + | 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 | + | 14.8692 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 | + | 14.2001 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 | + | 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 | + | 13.4569 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 | + | 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 | + | 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 | + | 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 | + | 10.9055 -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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 8.9492 -0.4310 0.0000 O 0 0 0 0 0 0 0 0 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 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
| − | 37 39 1 0 0 0 0 | + | 37 39 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 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 42 44 1 0 0 0 0 | + | 42 44 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 |
| − | 54 1 1 0 0 0 0 | + | 54 1 1 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 1 6 2 0 0 0 0 | + | 1 6 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 13 12 1 0 0 0 0 | + | 13 12 1 0 0 0 0 |
| − | 12 11 2 0 0 0 0 | + | 12 11 2 0 0 0 0 |
| − | 11 10 1 0 0 0 0 | + | 11 10 1 0 0 0 0 |
| − | 10 15 2 0 0 0 0 | + | 10 15 2 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 |
| − | 3 2 1 0 0 0 0 | + | 3 2 1 0 0 0 0 |
| − | 3 7 1 1 0 0 0 | + | 3 7 1 1 0 0 0 |
| − | 3 5 1 6 0 0 0 | + | 3 5 1 6 0 0 0 |
| − | 4 8 1 0 0 0 0 | + | 4 8 1 0 0 0 0 |
| − | 4 9 2 0 0 0 0 | + | 4 9 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMFYB4CAa001 | + | ID BMFYB4CAa001 |
| − | NAME (3S)-Citramalyl-CoA | + | NAME (3S)-Citramalyl-CoA |
| − | FORMULA C26H42N7O20P3S | + | FORMULA C26H42N7O20P3S |
| − | EXACTMASS 897.1418 | + | EXACTMASS 897.1418 |
| − | AVERAGEMASS 897.6341 | + | AVERAGEMASS 897.6341 |
| − | SMILES C([C@H](C(NCCC(NCCSC(C[C@](C(O)=O)(C)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(C[C@](C(O)=O)(C)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+C01011 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01011 |
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
5.2946 -3.1956 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
3.6473 -3.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9781 -4.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3904 -4.4000 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
2.9041 -3.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -5.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.2661 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
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 1 1 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
14 15 1 0 0 0 0
13 12 1 0 0 0 0
12 11 2 0 0 0 0
11 10 1 0 0 0 0
10 15 2 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
3 2 1 0 0 0 0
3 7 1 1 0 0 0
3 5 1 6 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
3 4 1 0 0 0 0
S SKP 7
ID BMFYB4CAa001
NAME (3S)-Citramalyl-CoA
FORMULA C26H42N7O20P3S
EXACTMASS 897.1418
AVERAGEMASS 897.6341
SMILES C([C@H](C(NCCC(NCCSC(C[C@](C(O)=O)(C)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+C01011
M END
