Mol:FLIAAANP0008
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 |
| − | -1.7296 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7296 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7296 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7296 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1733 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1733 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6170 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6170 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6170 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6170 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1733 0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1733 0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0607 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0607 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4956 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4956 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4956 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4956 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0607 0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0607 0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0517 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0517 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0517 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0517 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6464 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6464 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2412 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2412 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2412 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2412 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6464 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6464 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0607 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0607 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2857 0.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2857 0.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8354 -1.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8354 -1.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1733 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1733 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1733 1.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1733 1.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7294 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7294 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2857 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2857 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2857 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2857 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8354 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8354 0.8591 0.0000 C 0 0 0 0 0 0 0 0 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 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 11 2 0 0 0 0 | + | 16 11 2 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 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 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 23 25 1 0 0 0 0 | + | 23 25 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAAANP0008 | + | ID FLIAAANP0008 |
| − | KNApSAcK_ID C00009908 | + | KNApSAcK_ID C00009908 |
| − | NAME Crotalarin | + | NAME Crotalarin |
| − | CAS_RN 109517-68-2 | + | CAS_RN 109517-68-2 |
| − | FORMULA C20H18O5 | + | FORMULA C20H18O5 |
| − | EXACTMASS 338.115423686 | + | EXACTMASS 338.115423686 |
| − | AVERAGEMASS 338.35392 | + | AVERAGEMASS 338.35392 |
| − | SMILES c(c14)(OC=C(C4=O)c(c3)ccc(O)c3)c(C2)c(OC(C2)(C)C)cc1O | + | SMILES c(c14)(OC=C(C4=O)c(c3)ccc(O)c3)c(C2)c(OC(C2)(C)C)cc1O |
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
-1.7296 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7296 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2412 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2412 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 0.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8354 -1.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 1.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7294 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8354 0.8591 0.0000 C 0 0 0 0 0 0 0 0 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 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 11 2 0 0 0 0
1 2 1 0 0 0 0
7 17 2 0 0 0 0
1 18 1 0 0 0 0
14 19 1 0 0 0 0
3 20 1 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 18 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
S SKP 8
ID FLIAAANP0008
KNApSAcK_ID C00009908
NAME Crotalarin
CAS_RN 109517-68-2
FORMULA C20H18O5
EXACTMASS 338.115423686
AVERAGEMASS 338.35392
SMILES c(c14)(OC=C(C4=O)c(c3)ccc(O)c3)c(C2)c(OC(C2)(C)C)cc1O
M END
