Mol:BMFYS5ESa002
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 |
| − | 5.2946 -3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2946 -3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3164 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3164 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6473 -4.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6473 -4.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6691 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6691 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -4.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -4.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6036 -4.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6036 -4.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.6517 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.6517 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.7856 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7856 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 21.7856 -1.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.7856 -1.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.6517 -0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.6517 -0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.5177 -1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.5177 -1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.5177 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.5177 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.2608 -0.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.2608 -0.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.8541 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.8541 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.8596 0.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.8596 0.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 24.3837 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 24.3837 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.1904 0.9761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 22.1904 0.9761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 22.3984 1.9543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 22.3984 1.9543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 21.5323 2.4543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 21.5323 2.4543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
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| − | 19.8110 1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.8110 1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 23.3119 2.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.3119 2.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 21.1959 0.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 21.1959 0.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.1419 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.1419 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 22.2368 4.0366 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 22.2368 4.0366 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 23.0458 4.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 23.0458 4.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.1638 1.4578 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.1638 1.4578 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.9559 0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.9559 0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.3717 2.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.3717 2.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 16.5165 0.9226 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.5165 0.9226 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 13.5309 -1.0990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 13.5309 -1.0990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 12.5528 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.5528 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.8837 -1.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.8837 -1.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.9055 -1.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.9055 -1.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.2364 -2.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.2364 -2.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.2582 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.2582 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.5891 -2.7046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5891 -2.7046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.6110 -2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.6110 -2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.9418 -3.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.9418 -3.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.9637 -3.0320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.9637 -3.0320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.8400 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.8400 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 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 |
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| − | 47 54 2 0 0 0 0 | + | 47 54 2 0 0 0 0 |
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| − | 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 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 |
| − | 2 1 1 0 0 0 0 | + | 2 1 1 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMFYS5ESa002 | + | ID BMFYS5ESa002 |
| − | NAME Pentanoyl-CoA | + | NAME Pentanoyl-CoA |
| − | FORMULA C26H44N7O17P3S | + | FORMULA C26H44N7O17P3S |
| − | EXACTMASS 851.1727 | + | EXACTMASS 851.1727 |
| − | AVERAGEMASS 851.6518 | + | AVERAGEMASS 851.6518 |
| − | SMILES C([C@H](C(NCCC(NCCSC(=O)CCCC)=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(=O)CCCC)=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+C00888 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00888 |
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
5.2946 -3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -4.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 -4.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6517 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.7856 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7856 -1.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.6517 -0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5177 -1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5177 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2608 -0.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8541 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8596 0.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.3837 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1904 0.9761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.3984 1.9543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.5323 2.4543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7892 1.7851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.8110 1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3119 2.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4278 3.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1959 0.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1419 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2368 4.0366 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.8246 3.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6490 4.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0458 4.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1638 1.4578 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.9559 0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3717 2.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1856 1.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5165 0.9226 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.2596 0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7733 1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8474 0.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8692 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2001 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9432 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4569 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 -1.0990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5528 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 -1.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9055 -1.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -2.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2582 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -2.7046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6110 -2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -3.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9637 -3.0320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.8400 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2438 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9492 -1.0104 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 35 2 0 0 0 0
34 36 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 40 1 0 0 0 0
39 41 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 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
2 1 1 0 0 0 0
4 5 1 0 0 0 0
S SKP 7
ID BMFYS5ESa002
NAME Pentanoyl-CoA
FORMULA C26H44N7O17P3S
EXACTMASS 851.1727
AVERAGEMASS 851.6518
SMILES C([C@H](C(NCCC(NCCSC(=O)CCCC)=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+C00888
M END
