Mol:BMFYS8ESa003
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 |
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| − | 25.2771 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.2771 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 26.1431 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 26.1431 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 26.1431 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 26.1431 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 26.8863 -0.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 26.8863 -0.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 26.4795 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 26.4795 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 25.4850 0.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 25.4850 0.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 27.0091 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 27.0091 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 15.1782 -0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.1782 -0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.5091 -1.3666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.5091 -1.3666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.5309 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.5309 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 11.8837 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.8837 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.2145 -2.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.2145 -2.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.2364 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.2364 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.5673 -2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.5673 -2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.5891 -2.7644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5891 -2.7644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.4654 -1.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.4654 -1.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 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 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
| − | 29 32 2 0 0 0 0 | + | 29 32 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 |
| − | 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 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 1 9 2 0 0 0 0 | + | 1 9 2 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMFYS8ESa003 | + | ID BMFYS8ESa003 |
| − | NAME Octanoyl-CoA | + | NAME Octanoyl-CoA |
| − | FORMULA C29H50N7O17P3S | + | FORMULA C29H50N7O17P3S |
| − | EXACTMASS 893.2196 | + | EXACTMASS 893.2196 |
| − | AVERAGEMASS 893.7315 | + | AVERAGEMASS 893.7315 |
| − | SMILES C(CCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(C)(C)COP(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)O)=O)CC | + | SMILES C(CCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(C)(C)COP(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)O)=O)CC |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01944 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01944 |
M END | M END | ||
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Latest 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
7.9200 -3.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2727 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -5.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2290 -4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.2771 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.4111 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4111 -0.9776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.2771 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1431 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1431 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8863 -0.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.4795 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4850 0.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.0091 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8159 1.2437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.0238 2.2219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.1578 2.7219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.4146 2.0527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.4365 2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9373 2.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0532 3.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8214 1.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7673 1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8622 4.3042 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.4500 3.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2745 5.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6713 4.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7892 1.7254 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.5813 0.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9971 2.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8110 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1419 1.1902 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.8851 0.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3988 1.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4728 0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4946 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8255 -0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5686 -0.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0824 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1564 -0.8313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1782 -0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5091 -1.3666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8618 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8837 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2145 -2.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5673 -2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -2.7644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.4654 -1.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8692 0.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5747 -0.7428 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 31 1 0 0 0 0
29 32 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
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
1 9 2 0 0 0 0
S SKP 7
ID BMFYS8ESa003
NAME Octanoyl-CoA
FORMULA C29H50N7O17P3S
EXACTMASS 893.2196
AVERAGEMASS 893.7315
SMILES C(CCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(C)(C)COP(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)O)=O)CC
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01944
M END
