Mol:FL2FAAGC0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 41 46 0 0 0 0 0 0 0 0999 V2000 | + | 41 46 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.5807 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5807 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5807 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5807 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0244 -2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0244 -2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4680 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4680 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4680 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4680 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0244 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0244 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0883 -2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0883 -2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6446 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6446 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6446 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6446 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0883 -0.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0883 -0.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2007 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2007 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7676 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7676 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3346 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3346 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3346 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3346 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7676 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7676 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2007 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2007 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0883 -2.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0883 -2.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9014 0.1664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9014 0.1664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1367 -0.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1367 -0.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0244 -2.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0244 -2.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2365 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2365 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6697 1.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6697 1.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3115 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3115 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4428 0.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4428 0.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8034 0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8034 0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2159 1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2159 1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4964 2.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4964 2.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9014 2.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9014 2.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3703 1.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3703 1.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7676 0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7676 0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3362 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3362 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3362 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3362 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7676 2.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7676 2.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1990 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1990 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1990 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1990 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7153 2.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7153 2.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7153 2.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7153 2.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1005 1.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1005 1.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1367 -2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1367 -2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7892 0.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7892 0.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6310 0.8213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6310 0.8213 0.0000 O 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 1 0 0 0 0 | + | 8 9 1 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 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 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 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 26 29 1 0 0 0 0 | + | 26 29 1 0 0 0 0 |
| − | 19 24 1 0 0 0 0 | + | 19 24 1 0 0 0 0 |
| − | 15 30 1 0 0 0 0 | + | 15 30 1 0 0 0 0 |
| − | 30 31 2 0 0 0 0 | + | 30 31 2 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
| − | 35 30 1 0 0 0 0 | + | 35 30 1 0 0 0 0 |
| − | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
| − | 36 37 2 0 0 0 0 | + | 36 37 2 0 0 0 0 |
| − | 36 38 1 0 0 0 0 | + | 36 38 1 0 0 0 0 |
| − | 29 38 1 0 0 0 0 | + | 29 38 1 0 0 0 0 |
| − | 2 39 1 0 0 0 0 | + | 2 39 1 0 0 0 0 |
| − | 23 40 1 0 0 0 0 | + | 23 40 1 0 0 0 0 |
| − | 35 41 1 0 0 0 0 | + | 35 41 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2FAAGC0002 | + | ID FL2FAAGC0002 |
| − | KNApSAcK_ID C00008389 | + | KNApSAcK_ID C00008389 |
| − | NAME Isoporiolide | + | NAME Isoporiolide |
| − | CAS_RN 39262-31-2 | + | CAS_RN 39262-31-2 |
| − | FORMULA C29H26O12 | + | FORMULA C29H26O12 |
| − | EXACTMASS 566.1424262959999 | + | EXACTMASS 566.1424262959999 |
| − | AVERAGEMASS 566.50954 | + | AVERAGEMASS 566.50954 |
| − | SMILES Oc(c(C)1)c(C6=O)c(O5)cc1OC(C(O)2)OC(COC(=O)c(c3)c(c(c(c(O)4)cc(C(C6)5)cc4)cc3)O)C(C(O)2)O | + | SMILES Oc(c(C)1)c(C6=O)c(O5)cc1OC(C(O)2)OC(COC(=O)c(c3)c(c(c(c(O)4)cc(C(C6)5)cc4)cc3)O)C(C(O)2)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/
41 46 0 0 0 0 0 0 0 0999 V2000
-1.5807 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5807 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4680 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4680 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 -2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6446 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6446 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 -0.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2007 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7676 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3346 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3346 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7676 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2007 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 -2.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9014 0.1664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1367 -0.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -2.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2365 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6697 1.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4428 0.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2159 1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 2.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9014 2.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3703 1.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7676 0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3362 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3362 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7676 2.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1990 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1990 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 2.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 2.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1005 1.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1367 -2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 0.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6310 0.8213 0.0000 O 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 6 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
14 18 1 0 0 0 0
1 19 1 0 0 0 0
3 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
26 29 1 0 0 0 0
19 24 1 0 0 0 0
15 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 30 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
29 38 1 0 0 0 0
2 39 1 0 0 0 0
23 40 1 0 0 0 0
35 41 1 0 0 0 0
S SKP 8
ID FL2FAAGC0002
KNApSAcK_ID C00008389
NAME Isoporiolide
CAS_RN 39262-31-2
FORMULA C29H26O12
EXACTMASS 566.1424262959999
AVERAGEMASS 566.50954
SMILES Oc(c(C)1)c(C6=O)c(O5)cc1OC(C(O)2)OC(COC(=O)c(c3)c(c(c(c(O)4)cc(C(C6)5)cc4)cc3)O)C(C(O)2)O
M END
