Mol:FLIBALNP0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 27 30 0 0 0 0 0 0 0 0999 V2000 | + | 27 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.3827 1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3827 1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3827 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3827 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8264 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8264 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2701 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2701 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2701 1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2701 1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8264 1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8264 1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7138 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7138 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1575 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1575 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1575 1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1575 1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7138 1.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7138 1.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3986 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3986 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3986 -0.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3986 -0.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9934 -0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9934 -0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5882 -0.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5882 -0.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5882 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5882 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9934 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9934 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7138 -0.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7138 -0.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9388 1.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9388 1.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8264 -0.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8264 -0.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9934 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9934 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5882 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5882 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1830 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1830 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1830 -0.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1830 -0.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9388 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9388 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3640 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3640 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3159 -0.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3159 -0.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3986 -0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3986 -0.4759 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 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 |
| − | 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 |
| − | 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 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 13 20 1 0 0 0 0 | + | 13 20 1 0 0 0 0 |
| − | 20 21 2 0 0 0 0 | + | 20 21 2 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 14 1 0 0 0 0 | + | 23 14 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 12 26 1 0 0 0 0 | + | 12 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 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 29 | + | M SBL 1 1 29 |
| − | M SMT 1 ^OCH3 | + | M SMT 1 ^OCH3 |
| − | M SBV 1 29 -6.8262 5.0518 | + | M SBV 1 29 -6.8262 5.0518 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIBALNP0003 | + | ID FLIBALNP0003 |
| − | KNApSAcK_ID C00009559 | + | KNApSAcK_ID C00009559 |
| − | NAME Isosophoronol | + | NAME Isosophoronol |
| − | CAS_RN 64280-19-9 | + | CAS_RN 64280-19-9 |
| − | FORMULA C21H20O6 | + | FORMULA C21H20O6 |
| − | EXACTMASS 368.125988372 | + | EXACTMASS 368.125988372 |
| − | AVERAGEMASS 368.37989999999996 | + | AVERAGEMASS 368.37989999999996 |
| − | SMILES COc(c34)c(ccc(OC(C=C4)(C)C)3)C(C(=O)1)COc(c2)c1c(cc(O)2)O | + | SMILES COc(c34)c(ccc(OC(C=C4)(C)C)3)C(C(=O)1)COc(c2)c1c(cc(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/
27 30 0 0 0 0 0 0 0 0999 V2000
-2.3827 1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1575 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1575 1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 1.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3986 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3986 -0.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 -0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5882 -0.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5882 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 -0.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 1.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 -0.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5882 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1830 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1830 -0.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3640 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3159 -0.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3986 -0.4759 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 1 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
7 17 2 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
13 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 14 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
12 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 29
M SMT 1 ^OCH3
M SBV 1 29 -6.8262 5.0518
S SKP 8
ID FLIBALNP0003
KNApSAcK_ID C00009559
NAME Isosophoronol
CAS_RN 64280-19-9
FORMULA C21H20O6
EXACTMASS 368.125988372
AVERAGEMASS 368.37989999999996
SMILES COc(c34)c(ccc(OC(C=C4)(C)C)3)C(C(=O)1)COc(c2)c1c(cc(O)2)O
M END
