Mol:FLIBALNI0004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 34 0 0 0 0 0 0 0 0999 V2000 | + | 32 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.4634 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4634 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4634 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4634 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9071 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9071 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3508 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3508 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3508 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3508 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9071 2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9071 2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2055 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2055 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7618 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7618 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7618 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7618 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2055 2.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2055 2.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3179 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3179 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3179 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3179 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9127 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9127 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5075 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5075 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5075 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5075 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9127 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9127 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2055 0.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2055 0.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9071 0.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9071 0.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1023 -0.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1023 -0.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0197 2.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0197 2.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0195 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0195 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0195 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0195 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5429 -0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5429 -0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5429 -0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5429 -0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1023 0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1023 0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9127 -0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9127 -0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5069 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5069 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5069 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5069 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9139 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9139 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0999 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0999 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6034 0.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6034 0.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3179 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3179 -0.1289 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 19 14 1 0 0 0 0 | + | 19 14 1 0 0 0 0 |
| − | 20 1 1 0 0 0 0 | + | 20 1 1 0 0 0 0 |
| − | 2 21 1 0 0 0 0 | + | 2 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 |
| − | 13 26 1 0 0 0 0 | + | 13 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
| − | 12 31 1 0 0 0 0 | + | 12 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 ^OCH3 | + | M SMT 1 ^OCH3 |
| − | M SBV 1 33 -5.9069 5.3988 | + | M SBV 1 33 -5.9069 5.3988 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIBALNI0004 | + | ID FLIBALNI0004 |
| − | KNApSAcK_ID C00009564 | + | KNApSAcK_ID C00009564 |
| − | NAME Isosophoranone | + | NAME Isosophoranone |
| − | CAS_RN 64280-18-8 | + | CAS_RN 64280-18-8 |
| − | FORMULA C26H30O6 | + | FORMULA C26H30O6 |
| − | EXACTMASS 438.204238692 | + | EXACTMASS 438.204238692 |
| − | AVERAGEMASS 438.51279999999997 | + | AVERAGEMASS 438.51279999999997 |
| − | SMILES Oc(c3)c(c(c(c3)C(C2)C(=O)c(c(O)1)c(O2)cc(c(CC=C(C)C)1)O)OC)CC=C(C)C | + | SMILES Oc(c3)c(c(c(c3)C(C2)C(=O)c(c(O)1)c(O2)cc(c(CC=C(C)C)1)O)OC)CC=C(C)C |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 34 0 0 0 0 0 0 0 0999 V2000
-1.4634 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4634 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9071 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3508 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3508 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9071 2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2055 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7618 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7618 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2055 2.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9127 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5075 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5075 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9127 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2055 0.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9071 0.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1023 -0.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0197 2.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0195 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0195 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5429 -0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5429 -0.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1023 0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9127 -0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9139 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0999 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6034 0.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 -0.1289 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
3 18 1 0 0 0 0
19 14 1 0 0 0 0
20 1 1 0 0 0 0
2 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
13 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
12 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 33
M SMT 1 ^OCH3
M SBV 1 33 -5.9069 5.3988
S SKP 8
ID FLIBALNI0004
KNApSAcK_ID C00009564
NAME Isosophoranone
CAS_RN 64280-18-8
FORMULA C26H30O6
EXACTMASS 438.204238692
AVERAGEMASS 438.51279999999997
SMILES Oc(c3)c(c(c(c3)C(C2)C(=O)c(c(O)1)c(O2)cc(c(CC=C(C)C)1)O)OC)CC=C(C)C
M END
