Mol:BMMCBZ1Sa041
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 60 0 0 1 0 0 0 0 0999 V2000 | + | 57 60 0 0 1 0 0 0 0 0999 V2000 |
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| − | 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 |
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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 |
| − | 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 8 1 0 0 0 0 | + | 54 8 1 0 0 0 0 |
| − | 8 7 1 0 0 0 0 | + | 8 7 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 1 6 1 0 0 0 0 | + | 1 6 1 0 0 0 0 |
| − | 6 5 2 0 0 0 0 | + | 6 5 2 0 0 0 0 |
| − | 5 4 1 0 0 0 0 | + | 5 4 1 0 0 0 0 |
| − | 4 3 2 0 0 0 0 | + | 4 3 2 0 0 0 0 |
| − | 3 2 1 0 0 0 0 | + | 3 2 1 0 0 0 0 |
| − | 7 1 1 0 0 0 0 | + | 7 1 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCBZ1Sa041 | + | ID BMMCBZ1Sa041 |
| − | NAME Phenyl-acetyl-CoA | + | NAME Phenyl-acetyl-CoA |
| − | FORMULA C29H42N7O17P3S | + | FORMULA C29H42N7O17P3S |
| − | EXACTMASS 885.157 | + | EXACTMASS 885.157 |
| − | AVERAGEMASS 885.668 | + | AVERAGEMASS 885.668 |
| − | SMILES C(C([C@H](C(=O)NCCC(NCCSC(Cc(c4)cccc4)=O)=O)O)(C)C)OP(OP(OC[C@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c23)cnc2c(ncn3)N)[C@@H]1O)(O)=O)(O)=O | + | SMILES C(C([C@H](C(=O)NCCC(NCCSC(Cc(c4)cccc4)=O)=O)O)(C)C)OP(OP(OC[C@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c23)cnc2c(ncn3)N)[C@@H]1O)(O)=O)(O)=O |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00582 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00582 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
57 60 0 0 1 0 0 0 0 0999 V2000
3.6473 -3.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -3.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3090 -5.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -5.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 -4.6819 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
5.2946 -3.1956 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
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
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 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 8 1 0 0 0 0
8 7 1 0 0 0 0
8 9 2 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
6 5 2 0 0 0 0
5 4 1 0 0 0 0
4 3 2 0 0 0 0
3 2 1 0 0 0 0
7 1 1 0 0 0 0
S SKP 7
ID BMMCBZ1Sa041
NAME Phenyl-acetyl-CoA
FORMULA C29H42N7O17P3S
EXACTMASS 885.157
AVERAGEMASS 885.668
SMILES C(C([C@H](C(=O)NCCC(NCCSC(Cc(c4)cccc4)=O)=O)O)(C)C)OP(OP(OC[C@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c23)cnc2c(ncn3)N)[C@@H]1O)(O)=O)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00582
M END
