Mol:FL5FECGS0014
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.8951 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8951 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8951 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8951 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1807 -1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1807 -1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4661 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4661 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4661 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4661 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1807 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1807 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7517 -1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7517 -1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0371 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0371 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0371 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0371 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7517 0.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7517 0.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7503 -2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7503 -2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3229 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3229 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4054 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4054 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1335 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1335 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1335 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1335 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4054 1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4054 1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3229 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3229 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6094 0.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6094 0.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1793 -2.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1793 -2.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4054 2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4054 2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9382 1.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9382 1.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1298 1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1298 1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4606 0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4606 0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2102 0.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2102 0.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7513 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7513 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4207 0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4207 0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6710 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6710 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4960 1.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4960 1.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3619 0.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3619 0.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8137 0.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8137 0.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5407 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5407 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4582 -1.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4582 -1.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6230 -1.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6230 -1.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5407 -1.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5407 -1.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.4582 -2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.4582 -2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2205 -1.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2205 -1.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8918 -2.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8918 -2.2160 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 2 0 0 0 0 | + | 8 9 2 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 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 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 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 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 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 21 15 1 0 0 0 0 | + | 21 15 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 31 33 1 0 0 0 0 | + | 31 33 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 2 34 1 0 0 0 0 | + | 2 34 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 8 36 1 0 0 0 0 | + | 8 36 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 3 31 32 33 | + | M SAL 1 3 31 32 33 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 COOH | + | M SMT 1 COOH |
| − | M SBV 1 36 -0.7893 0.4662 | + | M SBV 1 36 -0.7893 0.4662 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 34 35 | + | M SAL 2 2 34 35 |
| − | M SBL 2 1 38 | + | M SBL 2 1 38 |
| − | M SMT 2 ^ OCH3 | + | M SMT 2 ^ OCH3 |
| − | M SBV 2 38 0.6455 0.3726 | + | M SBV 2 38 0.6455 0.3726 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 36 37 | + | M SAL 3 2 36 37 |
| − | M SBL 3 1 40 | + | M SBL 3 1 40 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SBV 3 40 -0.8167 0.4714 | + | M SBV 3 40 -0.8167 0.4714 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL5FECGS0014 | + | ID FL5FECGS0014 |
| − | FORMULA C23H22O14 | + | FORMULA C23H22O14 |
| − | EXACTMASS 522.100955412 | + | EXACTMASS 522.100955412 |
| − | AVERAGEMASS 522.41238 | + | AVERAGEMASS 522.41238 |
| − | SMILES O(C)C(=C(c(c3)ccc(OC(O4)C(O)C(C(O)C4C(O)=O)O)c3O)2)C(=O)c(c(O2)1)c(c(OC)c(c1)O)O | + | SMILES O(C)C(=C(c(c3)ccc(OC(O4)C(O)C(C(O)C4C(O)=O)O)c3O)2)C(=O)c(c(O2)1)c(c(OC)c(c1)O)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/
37 40 0 0 0 0 0 0 0 0999 V2000
-3.8951 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8951 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 -1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4661 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4661 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 -1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0371 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0371 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 0.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 -2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4054 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1335 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1335 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4054 1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6094 0.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 -2.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4054 2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9382 1.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1298 1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4606 0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 0.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7513 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4207 0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6710 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4960 1.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3619 0.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8137 0.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5407 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4582 -1.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 -1.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 -1.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4582 -2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 -1.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8918 -2.2160 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 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 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 17 2 0 0 0 0
17 12 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
16 20 1 0 0 0 0
21 15 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
21 23 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
25 31 1 0 0 0 0
34 35 1 0 0 0 0
2 34 1 0 0 0 0
36 37 1 0 0 0 0
8 36 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 31 32 33
M SBL 1 1 36
M SMT 1 COOH
M SBV 1 36 -0.7893 0.4662
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 38
M SMT 2 ^ OCH3
M SBV 2 38 0.6455 0.3726
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 36 37
M SBL 3 1 40
M SMT 3 OCH3
M SBV 3 40 -0.8167 0.4714
S SKP 5
ID FL5FECGS0014
FORMULA C23H22O14
EXACTMASS 522.100955412
AVERAGEMASS 522.41238
SMILES O(C)C(=C(c(c3)ccc(OC(O4)C(O)C(C(O)C4C(O)=O)O)c3O)2)C(=O)c(c(O2)1)c(c(OC)c(c1)O)O
M END
