Mol:BMMCQN--s009
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 34 0 0 1 0 0 0 0 0999 V2000 | + | 33 34 0 0 1 0 0 0 0 0999 V2000 |
| − | 16.7224 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.7224 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.8564 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.8564 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 15.8564 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 15.8564 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.7224 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.7224 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.4545 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.4545 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.3205 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.3205 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 19.3205 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 19.3205 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 18.4545 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 18.4545 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.5885 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.5885 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 17.5885 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 17.5885 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.9904 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.9904 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.9904 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.9904 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 14.1244 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.1244 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.2583 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.2583 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 12.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.7942 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 9.7942 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 6.3301 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13.2583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.2583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.7224 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.7224 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 16.7224 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 16.7224 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 6 5 2 0 0 0 0 | + | 6 5 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 5 10 1 0 0 0 0 | + | 5 10 1 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 9 8 1 0 0 0 0 | + | 9 8 1 0 0 0 0 |
| − | 14 28 1 0 0 0 0 | + | 14 28 1 0 0 0 0 |
| − | 10 9 2 0 0 0 0 | + | 10 9 2 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 3 2 2 0 0 0 0 | + | 3 2 2 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 2 1 1 0 0 0 0 | + | 2 1 1 0 0 0 0 |
| − | 18 29 1 4 0 0 0 | + | 18 29 1 4 0 0 0 |
| − | 1 9 1 0 0 0 0 | + | 1 9 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 2 11 1 0 0 0 0 | + | 2 11 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 1 32 2 0 0 0 0 | + | 1 32 2 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 4 33 2 0 0 0 0 | + | 4 33 2 0 0 0 0 |
| − | 22 30 1 4 0 0 0 | + | 22 30 1 4 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 3 12 1 0 0 0 0 | + | 3 12 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 7 6 1 0 0 0 0 | + | 7 6 1 0 0 0 0 |
| − | 26 31 1 0 0 0 0 | + | 26 31 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCQN--s009 | + | ID BMMCQN--s009 |
| − | NAME Phylloquinone | + | NAME Phylloquinone |
| − | FORMULA C31H46O2 | + | FORMULA C31H46O2 |
| − | EXACTMASS 450.3497 | + | EXACTMASS 450.3497 |
| − | AVERAGEMASS 450.6957 | + | AVERAGEMASS 450.6957 |
| − | SMILES CC(C)CCCC(CCCC(C)CCCC(C)=CCc(c(C)2)c(=O)c(c(c(=O)2)1)cccc1)C | + | SMILES CC(C)CCCC(CCCC(C)CCCC(C)=CCc(c(C)2)c(=O)c(c(c(=O)2)1)cccc1)C |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02059 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02059 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 34 0 0 1 0 0 0 0 0999 V2000
16.7224 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8564 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8564 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7224 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4545 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3205 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3205 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4545 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5885 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5885 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9904 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9904 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1244 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7224 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7224 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 14 2 0 0 0 0
6 5 2 0 0 0 0
14 15 1 0 0 0 0
5 10 1 0 0 0 0
15 16 1 0 0 0 0
9 8 1 0 0 0 0
14 28 1 0 0 0 0
10 9 2 0 0 0 0
16 17 1 0 0 0 0
10 4 1 0 0 0 0
17 18 1 0 0 0 0
4 3 1 0 0 0 0
18 19 1 0 0 0 0
3 2 2 0 0 0 0
19 20 1 0 0 0 0
2 1 1 0 0 0 0
18 29 1 4 0 0 0
1 9 1 0 0 0 0
20 21 1 0 0 0 0
2 11 1 0 0 0 0
21 22 1 0 0 0 0
1 32 2 0 0 0 0
22 23 1 0 0 0 0
4 33 2 0 0 0 0
22 30 1 4 0 0 0
23 24 1 0 0 0 0
3 12 1 0 0 0 0
24 25 1 0 0 0 0
7 8 2 0 0 0 0
25 26 1 0 0 0 0
12 13 1 0 0 0 0
26 27 1 0 0 0 0
7 6 1 0 0 0 0
26 31 1 0 0 0 0
S SKP 7
ID BMMCQN--s009
NAME Phylloquinone
FORMULA C31H46O2
EXACTMASS 450.3497
AVERAGEMASS 450.6957
SMILES CC(C)CCCC(CCCC(C)CCCC(C)=CCc(c(C)2)c(=O)c(c(c(=O)2)1)cccc1)C
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02059
M END
