Mol:BMFYB4ESa006
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 54 56 0 0 1 0 0 0 0 0999 V2000 | + | 54 56 0 0 1 0 0 0 0 0999 V2000 |
| − | 4.6254 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6254 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6473 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6473 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9781 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9781 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2872 -5.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2872 -5.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9344 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9344 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.9825 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.9825 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.1165 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.1165 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.1165 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.1165 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.9825 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.9825 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.8486 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.8486 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.8486 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.8486 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.5917 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.5917 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.1850 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.1850 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.1904 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.1904 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.7146 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.7146 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.5213 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 21.5213 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 21.7292 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 21.7292 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 20.8632 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 20.8632 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 20.1201 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 20.1201 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 19.1419 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.1419 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.6428 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.6428 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.7587 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.7587 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.5268 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.5268 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.4728 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.4728 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.5677 4.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.5677 4.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.1555 3.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.1555 3.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20.9799 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 20.9799 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.3767 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.3767 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.4946 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.4946 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.2867 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.2867 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.7025 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.7025 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.5165 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.5165 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.8474 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.8474 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.5905 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.5905 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.1042 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.1042 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.1782 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.1782 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.2001 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.2001 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.5309 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.5309 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.2741 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.2741 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.7878 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.7878 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.8618 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 12.8618 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 11.8837 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.8837 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.2145 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.2145 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.2364 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.2364 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.5673 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.5673 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.5891 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5891 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.9200 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.9200 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.9418 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.9418 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.2727 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.2727 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2946 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2946 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.1708 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.1708 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.5747 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.5747 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.2801 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.2801 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 20 24 1 6 0 0 0 | + | 20 24 1 6 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 17 24 1 6 0 0 0 | + | 17 24 1 6 0 0 0 |
| − | 19 18 1 0 0 0 0 | + | 19 18 1 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 25 1 0 0 0 0 | + | 21 25 1 0 0 0 0 |
| − | 17 15 1 0 0 0 0 | + | 17 15 1 0 0 0 0 |
| − | 25 30 1 0 0 0 0 | + | 25 30 1 0 0 0 0 |
| − | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
| − | 30 31 2 0 0 0 0 | + | 30 31 2 0 0 0 0 |
| − | 30 33 1 0 0 0 0 | + | 30 33 1 0 0 0 0 |
| − | 37 34 1 0 0 0 0 | + | 37 34 1 0 0 0 0 |
| − | 34 36 2 0 0 0 0 | + | 34 36 2 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 34 33 1 0 0 0 0 | + | 34 33 1 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 39 42 1 0 0 0 0 | + | 39 42 1 0 0 0 0 |
| − | 39 41 1 0 0 0 0 | + | 39 41 1 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 42 52 1 1 0 0 0 | + | 42 52 1 1 0 0 0 |
| − | 43 53 2 0 0 0 0 | + | 43 53 2 0 0 0 0 |
| − | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
| − | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 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 |
| − | 47 54 2 0 0 0 0 | + | 47 54 2 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 |
| − | 18 22 1 1 0 0 0 | + | 18 22 1 1 0 0 0 |
| − | 19 23 1 1 0 0 0 | + | 19 23 1 1 0 0 0 |
| − | 27 26 1 0 0 0 0 | + | 27 26 1 0 0 0 0 |
| − | 26 29 1 0 0 0 0 | + | 26 29 1 0 0 0 0 |
| − | 26 28 2 0 0 0 0 | + | 26 28 2 0 0 0 0 |
| − | 23 26 1 0 0 0 0 | + | 23 26 1 0 0 0 0 |
| − | 51 1 1 0 0 0 0 | + | 51 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 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 10 9 1 0 0 0 0 | + | 10 9 1 0 0 0 0 |
| − | 9 8 2 0 0 0 0 | + | 9 8 2 0 0 0 0 |
| − | 8 7 1 0 0 0 0 | + | 8 7 1 0 0 0 0 |
| − | 7 12 2 0 0 0 0 | + | 7 12 2 0 0 0 0 |
| − | 11 10 2 0 0 0 0 | + | 11 10 2 0 0 0 0 |
| − | 15 14 1 0 0 0 0 | + | 15 14 1 0 0 0 0 |
| − | 14 13 2 0 0 0 0 | + | 14 13 2 0 0 0 0 |
| − | 13 11 1 0 0 0 0 | + | 13 11 1 0 0 0 0 |
| − | 10 15 1 0 0 0 0 | + | 10 15 1 0 0 0 0 |
| − | 12 16 1 0 0 0 0 | + | 12 16 1 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 3 5 1 0 0 0 0 | + | 3 5 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMFYB4ESa006 | + | ID BMFYB4ESa006 |
| − | NAME 3-Methyl-butanoyl-CoA | + | NAME 3-Methyl-butanoyl-CoA |
| − | FORMULA C26H44N7O17P3S | + | FORMULA C26H44N7O17P3S |
| − | EXACTMASS 851.1727 | + | EXACTMASS 851.1727 |
| − | AVERAGEMASS 851.6518 | + | AVERAGEMASS 851.6518 |
| − | SMILES C([C@H](C(NCCC(=O)NCCSC(CC(C)C)=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(CC(C)C)=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+C02939 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02939 |
M END | M END | ||
| − | |||
Revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
54 56 0 0 1 0 0 0 0 0999 V2000
4.6254 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -5.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9825 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1165 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1165 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9825 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8486 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8486 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5917 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1850 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1904 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7146 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5213 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.7292 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.8632 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.1201 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.1419 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6428 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7587 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5268 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4728 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5677 4.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.1555 3.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9799 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3767 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4946 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.2867 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7025 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5165 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8474 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.5905 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1042 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1782 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2001 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2741 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7878 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8618 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8837 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2145 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5673 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9200 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2727 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.1708 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5747 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2801 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20 24 1 6 0 0 0
19 20 1 0 0 0 0
17 24 1 6 0 0 0
19 18 1 0 0 0 0
17 18 1 0 0 0 0
20 21 1 0 0 0 0
21 25 1 0 0 0 0
17 15 1 0 0 0 0
25 30 1 0 0 0 0
30 32 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
37 34 1 0 0 0 0
34 36 2 0 0 0 0
34 35 1 0 0 0 0
37 38 1 0 0 0 0
34 33 1 0 0 0 0
38 39 1 0 0 0 0
39 42 1 0 0 0 0
39 41 1 0 0 0 0
39 40 1 0 0 0 0
42 43 1 0 0 0 0
42 52 1 1 0 0 0
43 53 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 54 2 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
18 22 1 1 0 0 0
19 23 1 1 0 0 0
27 26 1 0 0 0 0
26 29 1 0 0 0 0
26 28 2 0 0 0 0
23 26 1 0 0 0 0
51 1 1 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
11 12 1 0 0 0 0
10 9 1 0 0 0 0
9 8 2 0 0 0 0
8 7 1 0 0 0 0
7 12 2 0 0 0 0
11 10 2 0 0 0 0
15 14 1 0 0 0 0
14 13 2 0 0 0 0
13 11 1 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
S SKP 7
ID BMFYB4ESa006
NAME 3-Methyl-butanoyl-CoA
FORMULA C26H44N7O17P3S
EXACTMASS 851.1727
AVERAGEMASS 851.6518
SMILES C([C@H](C(NCCC(=O)NCCSC(CC(C)C)=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+C02939
M END
