Mol:FL4DCENI0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 31 0 0 0 0 0 0 0 0999 V2000 | + | 29 31 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.4344 -0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4344 -0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9135 -1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9135 -1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3926 -0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3926 -0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3926 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3926 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9135 0.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9135 0.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4344 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4344 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1283 -1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1283 -1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6492 -0.7718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.6492 -0.7718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.6492 -0.1704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.6492 -0.1704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.1283 0.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1283 0.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1283 -1.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1283 -1.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9135 -1.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9135 -1.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2333 0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2333 0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7552 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7552 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2771 0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2771 0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2771 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2771 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7552 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7552 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2333 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2333 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7552 1.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7552 1.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1852 -1.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1852 -1.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9547 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9547 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4751 -0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4751 -0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9943 -1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9943 -1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5135 -0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5135 -0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9943 -1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9943 -1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7916 0.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7916 0.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2915 1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2915 1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7990 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7990 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5135 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5135 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 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 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 2 12 1 0 0 0 0 | + | 2 12 1 0 0 0 0 |
| − | 9 13 1 6 0 0 0 | + | 9 13 1 6 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 19 17 1 0 0 0 0 | + | 19 17 1 0 0 0 0 |
| − | 8 20 1 1 0 0 0 | + | 8 20 1 1 0 0 0 |
| − | 1 21 1 0 0 0 0 | + | 1 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 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 |
| − | 6 26 1 0 0 0 0 | + | 6 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 16 28 1 0 0 0 0 | + | 16 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 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 28 29 | + | M SAL 2 2 28 29 |
| − | M SBL 2 1 30 | + | M SBL 2 1 30 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 30 2.799 1.0708 | + | M SVB 2 30 2.799 1.0708 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 26 27 | + | M SAL 1 2 26 27 |
| − | M SBL 1 1 28 | + | M SBL 1 1 28 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 28 -1.7916 0.4484 | + | M SVB 1 28 -1.7916 0.4484 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DCENI0001 | + | ID FL4DCENI0001 |
| − | KNApSAcK_ID C00008642 | + | KNApSAcK_ID C00008642 |
| − | NAME Isotirumalin | + | NAME Isotirumalin |
| − | CAS_RN 119736-72-0 | + | CAS_RN 119736-72-0 |
| − | FORMULA C22H24O7 | + | FORMULA C22H24O7 |
| − | EXACTMASS 400.152203122 | + | EXACTMASS 400.152203122 |
| − | AVERAGEMASS 400.42176000000006 | + | AVERAGEMASS 400.42176000000006 |
| − | SMILES O(C)c(c3CC=C(C)C)cc(c2c3O)O[C@@H]([C@H](C(=O)2)O)c(c1)cc(c(OC)c1)O | + | SMILES O(C)c(c3CC=C(C)C)cc(c2c3O)O[C@@H]([C@H](C(=O)2)O)c(c1)cc(c(OC)c1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 31 0 0 0 0 0 0 0 0999 V2000
-1.4344 -0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 -1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3926 -0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3926 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 0.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1283 -1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6492 -0.7718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6492 -0.1704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1283 0.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1283 -1.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 -1.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2333 0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7552 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7552 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2333 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7552 1.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 -1.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9547 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4751 -0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9943 -1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5135 -0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9943 -1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7916 0.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2915 1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5135 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 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 4 1 0 0 0 0
7 11 2 0 0 0 0
2 12 1 0 0 0 0
9 13 1 6 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
19 17 1 0 0 0 0
8 20 1 1 0 0 0
1 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
6 26 1 0 0 0 0
26 27 1 0 0 0 0
16 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 28 29
M SBL 2 1 30
M SMT 2 OCH3
M SVB 2 30 2.799 1.0708
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 28
M SMT 1 OCH3
M SVB 1 28 -1.7916 0.4484
S SKP 8
ID FL4DCENI0001
KNApSAcK_ID C00008642
NAME Isotirumalin
CAS_RN 119736-72-0
FORMULA C22H24O7
EXACTMASS 400.152203122
AVERAGEMASS 400.42176000000006
SMILES O(C)c(c3CC=C(C)C)cc(c2c3O)O[C@@H]([C@H](C(=O)2)O)c(c1)cc(c(OC)c1)O
M END
