Mol:FLIA1ANP0004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 25 28 0 0 0 0 0 0 0 0999 V2000 | + | 25 28 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.3286 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3286 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3286 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3286 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7723 0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7723 0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2160 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2160 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2160 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2160 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7723 2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7723 2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6597 0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6597 0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1034 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1034 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1034 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1034 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6597 2.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6597 2.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4527 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4527 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4527 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4527 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0475 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0475 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6423 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6423 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6423 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6423 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0475 1.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0475 1.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6597 0.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6597 0.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8290 1.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8290 1.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0475 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0475 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6423 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6423 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2371 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2371 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2371 -0.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2371 -0.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6423 -2.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6423 -2.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4091 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4091 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8290 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8290 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 14 1 0 0 0 0 | + | 22 14 1 0 0 0 0 |
| − | 20 23 1 0 0 0 0 | + | 20 23 1 0 0 0 0 |
| − | 21 24 1 0 0 0 0 | + | 21 24 1 0 0 0 0 |
| − | 21 25 1 0 0 0 0 | + | 21 25 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIA1ANP0004 | + | ID FLIA1ANP0004 |
| − | KNApSAcK_ID C00009437 | + | KNApSAcK_ID C00009437 |
| − | NAME Psoralenol | + | NAME Psoralenol |
| − | CAS_RN 70522-30-4 | + | CAS_RN 70522-30-4 |
| − | FORMULA C20H18O5 | + | FORMULA C20H18O5 |
| − | EXACTMASS 338.115423686 | + | EXACTMASS 338.115423686 |
| − | AVERAGEMASS 338.35392 | + | AVERAGEMASS 338.35392 |
| − | SMILES c(c4)(O1)c(ccc(O)4)C(C(c(c3)cc(c(c3)2)CC(C(C)(C)O2)O)=C1)=O | + | SMILES c(c4)(O1)c(ccc(O)4)C(C(c(c3)cc(c(c3)2)CC(C(C)(C)O2)O)=C1)=O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
25 28 0 0 0 0 0 0 0 0999 V2000
-2.3286 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3286 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2160 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2160 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6597 0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6597 2.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4527 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4527 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0475 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0475 1.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6597 0.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 1.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0475 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2371 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2371 -0.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 -2.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
8 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
7 17 2 0 0 0 0
1 18 1 0 0 0 0
13 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 14 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
S SKP 8
ID FLIA1ANP0004
KNApSAcK_ID C00009437
NAME Psoralenol
CAS_RN 70522-30-4
FORMULA C20H18O5
EXACTMASS 338.115423686
AVERAGEMASS 338.35392
SMILES c(c4)(O1)c(ccc(O)4)C(C(c(c3)cc(c(c3)2)CC(C(C)(C)O2)O)=C1)=O
M END
