Mol:FL3F1CNS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 22 24 0 0 0 0 0 0 0 0999 V2000 | + | 22 24 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.4197 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4197 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4197 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4197 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8634 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8634 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3070 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3070 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3070 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3070 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8634 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8634 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7507 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7507 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1944 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1944 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1944 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1944 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7507 0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7507 0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7507 -1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7507 -1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3617 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3617 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9286 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9286 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4956 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4956 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4956 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4956 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9286 1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9286 1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3617 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3617 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9286 1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9286 1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7769 0.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7769 0.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2769 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2769 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0624 1.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0624 1.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7769 0.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7769 0.6439 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 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 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 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 21 22 | + | M SAL 2 2 21 22 |
| − | M SBL 2 1 23 | + | M SBL 2 1 23 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 23 2.0624 1.0564 | + | M SVB 2 23 2.0624 1.0564 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 19 20 | + | M SAL 1 2 19 20 |
| − | M SBL 1 1 21 | + | M SBL 1 1 21 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 21 -2.7769 0.3721 | + | M SVB 1 21 -2.7769 0.3721 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3F1CNS0003 | + | ID FL3F1CNS0003 |
| − | KNApSAcK_ID C00003827 | + | KNApSAcK_ID C00003827 |
| − | NAME Tithonine | + | NAME Tithonine |
| − | CAS_RN 30867-08-4 | + | CAS_RN 30867-08-4 |
| − | FORMULA C17H14O5 | + | FORMULA C17H14O5 |
| − | EXACTMASS 298.084123558 | + | EXACTMASS 298.084123558 |
| − | AVERAGEMASS 298.29006 | + | AVERAGEMASS 298.29006 |
| − | SMILES COc(c3)cc(O1)c(c3)C(=O)C=C1c(c2)cc(O)c(OC)c2 | + | SMILES COc(c3)cc(O1)c(c3)C(=O)C=C1c(c2)cc(O)c(OC)c2 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-2.4197 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1944 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1944 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 -1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4956 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4956 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 0.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2769 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0624 1.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7769 0.6439 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
7 11 2 0 0 0 0
9 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 17 2 0 0 0 0
17 12 1 0 0 0 0
16 18 1 0 0 0 0
1 19 1 0 0 0 0
19 20 1 0 0 0 0
15 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 23
M SMT 2 OCH3
M SVB 2 23 2.0624 1.0564
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 21
M SMT 1 OCH3
M SVB 1 21 -2.7769 0.3721
S SKP 8
ID FL3F1CNS0003
KNApSAcK_ID C00003827
NAME Tithonine
CAS_RN 30867-08-4
FORMULA C17H14O5
EXACTMASS 298.084123558
AVERAGEMASS 298.29006
SMILES COc(c3)cc(O1)c(c3)C(=O)C=C1c(c2)cc(O)c(OC)c2
M END
