Mol:FL1CAENI0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 33 0 0 0 0 0 0 0 0999 V2000 | + | 32 33 0 0 0 0 0 0 0 0999 V2000 |
| − | 0.8451 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8451 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8451 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8451 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4014 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4014 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9577 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9577 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9577 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9577 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4014 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4014 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4119 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4119 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1444 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1444 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9680 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9680 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5289 -0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5289 -0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9680 -1.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9680 -1.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5289 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5289 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0816 0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0816 0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6342 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6342 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6342 -0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6342 -0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0816 -0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0816 -0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0816 -1.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0816 -1.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9764 0.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9764 0.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5138 -0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5138 -0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2282 0.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2282 0.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4014 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4014 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8453 1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8453 1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8453 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8453 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2892 2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2892 2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4014 2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4014 2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4014 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4014 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9575 -1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9575 -1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9575 -2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9575 -2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5136 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5136 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4014 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4014 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5138 0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5138 0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2282 0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2282 0.2297 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 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 7 9 1 0 0 0 0 | + | 7 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 9 11 2 0 0 0 0 | + | 9 11 2 0 0 0 0 |
| − | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
| − | 10 12 2 0 0 0 0 | + | 10 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 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 12 18 1 0 0 0 0 | + | 12 18 1 0 0 0 0 |
| − | 4 19 1 0 0 0 0 | + | 4 19 1 0 0 0 0 |
| − | 20 14 1 0 0 0 0 | + | 20 14 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 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 |
| − | 3 26 1 0 0 0 0 | + | 3 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 |
| − | 5 31 1 0 0 0 0 | + | 5 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 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 32 -6.1847 4.0660 | + | M SBV 1 32 -6.1847 4.0660 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CAENI0001 | + | ID FL1CAENI0001 |
| − | KNApSAcK_ID C00007113 | + | KNApSAcK_ID C00007113 |
| − | NAME Antiarone E | + | NAME Antiarone E |
| − | CAS_RN 130756-18-2 | + | CAS_RN 130756-18-2 |
| − | FORMULA C26H30O6 | + | FORMULA C26H30O6 |
| − | EXACTMASS 438.204238692 | + | EXACTMASS 438.204238692 |
| − | AVERAGEMASS 438.51279999999997 | + | AVERAGEMASS 438.51279999999997 |
| − | SMILES c(c(C=CC(=O)c(c2O)c(cc(c2)O)O)1)(c(O)c(c(CC=C(C)C)c1)OC)CC=C(C)C | + | SMILES c(c(C=CC(=O)c(c2O)c(cc(c2)O)O)1)(c(O)c(c(CC=C(C)C)c1)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 33 0 0 0 0 0 0 0 0999 V2000
0.8451 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8451 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4119 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9680 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5289 -0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9680 -1.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5289 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0816 0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 -0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0816 -0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0816 -1.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9764 0.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5138 -0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 0.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8453 1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8453 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2892 2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9575 -1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9575 -2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5138 0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2282 0.2297 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 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 10 1 0 0 0 0
16 17 1 0 0 0 0
12 18 1 0 0 0 0
4 19 1 0 0 0 0
20 14 1 0 0 0 0
6 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
3 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
5 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 32
M SMT 1 OCH3
M SBV 1 32 -6.1847 4.0660
S SKP 8
ID FL1CAENI0001
KNApSAcK_ID C00007113
NAME Antiarone E
CAS_RN 130756-18-2
FORMULA C26H30O6
EXACTMASS 438.204238692
AVERAGEMASS 438.51279999999997
SMILES c(c(C=CC(=O)c(c2O)c(cc(c2)O)O)1)(c(O)c(c(CC=C(C)C)c1)OC)CC=C(C)C
M END
