Mol:FL1CAENR0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 36 0 0 0 0 0 0 0 0999 V2000 | + | 34 36 0 0 0 0 0 0 0 0999 V2000 |
| − | 0.7832 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7832 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7832 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7832 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3395 -0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3395 -0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8958 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8958 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8958 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8958 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3395 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3395 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3500 -0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3500 -0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2063 -0.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2063 -0.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9061 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9061 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4671 -0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4671 -0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9061 -1.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9061 -1.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4671 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4671 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0197 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0197 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5723 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5723 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5723 -0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5723 -0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0197 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0197 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0197 -1.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0197 -1.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9145 0.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9145 0.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4519 -0.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4519 -0.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1664 0.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1664 0.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3395 1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3395 1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7834 1.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7834 1.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7834 2.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7834 2.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2273 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2273 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3395 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3395 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3501 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3501 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1132 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1132 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1041 -1.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1041 -1.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7244 -1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7244 -1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0620 -2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0620 -2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3714 -2.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3714 -2.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2063 0.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2063 0.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4519 0.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4519 0.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1664 0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1664 0.1264 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 1 0 0 0 0 | + | 7 8 1 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 |
| − | 8 26 1 0 0 0 0 | + | 8 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 3 1 0 0 0 0 | + | 27 3 1 0 0 0 0 |
| − | 26 28 1 1 0 0 0 | + | 26 28 1 1 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 |
| − | 28 31 1 0 0 0 0 | + | 28 31 1 0 0 0 0 |
| − | 8 32 1 1 0 0 0 | + | 8 32 1 1 0 0 0 |
| − | 5 33 1 0 0 0 0 | + | 5 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 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 33 34 | + | M SAL 1 2 33 34 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 35 -6.2466 3.9626 | + | M SBV 1 35 -6.2466 3.9626 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CAENR0001 | + | ID FL1CAENR0001 |
| − | KNApSAcK_ID C00007114 | + | KNApSAcK_ID C00007114 |
| − | NAME Antiarone J | + | NAME Antiarone J |
| − | CAS_RN 137196-96-4 | + | CAS_RN 137196-96-4 |
| − | FORMULA C26H32O7 | + | FORMULA C26H32O7 |
| − | EXACTMASS 456.214803378 | + | EXACTMASS 456.214803378 |
| − | AVERAGEMASS 456.52807999999993 | + | AVERAGEMASS 456.52807999999993 |
| − | SMILES CC(C)(O)C(C1)C(CC(=O)c(c(O)3)c(O)cc(c3)O)(c(c2)c(c(c(OC)c(CC=C(C)C)2)O)1)[H] | + | SMILES CC(C)(O)C(C1)C(CC(=O)c(c(O)3)c(O)cc(c3)O)(c(c2)c(c(c(OC)c(CC=C(C)C)2)O)1)[H] |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
34 36 0 0 0 0 0 0 0 0999 V2000
0.7832 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7832 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 -0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8958 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8958 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 -0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 -0.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9061 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4671 -0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9061 -1.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4671 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0197 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 -0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0197 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0197 -1.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9145 0.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4519 -0.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1664 0.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 1.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 2.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3501 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1132 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1041 -1.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7244 -1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0620 -2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3714 -2.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 0.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4519 0.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1664 0.1264 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 1 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
8 26 1 0 0 0 0
26 27 1 0 0 0 0
27 3 1 0 0 0 0
26 28 1 1 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
8 32 1 1 0 0 0
5 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 35
M SMT 1 OCH3
M SBV 1 35 -6.2466 3.9626
S SKP 8
ID FL1CAENR0001
KNApSAcK_ID C00007114
NAME Antiarone J
CAS_RN 137196-96-4
FORMULA C26H32O7
EXACTMASS 456.214803378
AVERAGEMASS 456.52807999999993
SMILES CC(C)(O)C(C1)C(CC(=O)c(c(O)3)c(O)cc(c3)O)(c(c2)c(c(c(OC)c(CC=C(C)C)2)O)1)[H]
M END
