Mol:FL1CAFNR0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 32 0 0 0 0 0 0 0 0999 V2000 | + | 30 32 0 0 0 0 0 0 0 0999 V2000 |
| − | 0.8244 1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8244 1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8244 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8244 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3807 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3807 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9370 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9370 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9370 1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9370 1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3807 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3807 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4326 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4326 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1237 0.3067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.1237 0.3067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.9887 0.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9887 0.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5496 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5496 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9887 -0.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9887 -0.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5496 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5496 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1023 1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1023 1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6549 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6549 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6549 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6549 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1023 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1023 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1023 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1023 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9971 1.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9971 1.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2076 1.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2076 1.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3245 -0.4427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.3245 -0.4427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.0992 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0992 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1237 0.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1237 0.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0649 -0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0649 -0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5961 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5961 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4769 -1.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4769 -1.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1402 -1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1402 -1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4931 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4931 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2076 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2076 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8030 0.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8030 0.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6691 -0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6691 -0.3720 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 |
| − | 19 14 1 0 0 0 0 | + | 19 14 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 3 1 0 0 0 0 | + | 21 3 1 0 0 0 0 |
| − | 8 22 1 1 0 0 0 | + | 8 22 1 1 0 0 0 |
| − | 20 23 1 1 0 0 0 | + | 20 23 1 1 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 |
| − | 23 26 1 0 0 0 0 | + | 23 26 1 0 0 0 0 |
| − | 5 27 1 0 0 0 0 | + | 5 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 4 29 1 0 0 0 0 | + | 4 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 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 29 30 | + | M SAL 2 2 29 30 |
| − | M SBL 2 1 31 | + | M SBL 2 1 31 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 31 2.1358 0.4216 | + | M SVB 2 31 2.1358 0.4216 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 27 28 | + | M SAL 1 2 27 28 |
| − | M SBL 1 1 29 | + | M SBL 1 1 29 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 29 2.4931 1.5913 | + | M SVB 1 29 2.4931 1.5913 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CAFNR0001 | + | ID FL1CAFNR0001 |
| − | KNApSAcK_ID C00007111 | + | KNApSAcK_ID C00007111 |
| − | NAME Antiarone K | + | NAME Antiarone K |
| − | CAS_RN 137196-97-5 | + | CAS_RN 137196-97-5 |
| − | FORMULA C22H26O7 | + | FORMULA C22H26O7 |
| − | EXACTMASS 402.167853186 | + | EXACTMASS 402.167853186 |
| − | AVERAGEMASS 402.43764 | + | AVERAGEMASS 402.43764 |
| − | SMILES C(C)(C)(O)[C@H](C1)[C@@](CC(=O)c(c3O)c(cc(c3)O)O)([H])c(c2)c(c(OC)c(c2)OC)1 | + | SMILES C(C)(C)(O)[C@H](C1)[C@@](CC(=O)c(c3O)c(cc(c3)O)O)([H])c(c2)c(c(OC)c(c2)OC)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
0.8244 1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8244 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 0.3067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9887 0.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9887 -0.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1023 1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1023 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1023 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9971 1.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2076 1.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 -0.4427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0992 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 0.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 -0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5961 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4769 -1.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 -1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 0.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6691 -0.3720 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
19 14 1 0 0 0 0
8 20 1 0 0 0 0
20 21 1 0 0 0 0
21 3 1 0 0 0 0
8 22 1 1 0 0 0
20 23 1 1 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
5 27 1 0 0 0 0
27 28 1 0 0 0 0
4 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 29 30
M SBL 2 1 31
M SMT 2 OCH3
M SVB 2 31 2.1358 0.4216
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 29
M SMT 1 OCH3
M SVB 1 29 2.4931 1.5913
S SKP 8
ID FL1CAFNR0001
KNApSAcK_ID C00007111
NAME Antiarone K
CAS_RN 137196-97-5
FORMULA C22H26O7
EXACTMASS 402.167853186
AVERAGEMASS 402.43764
SMILES C(C)(C)(O)[C@H](C1)[C@@](CC(=O)c(c3O)c(cc(c3)O)O)([H])c(c2)c(c(OC)c(c2)OC)1
M END
