Mol:FL5FECGS0038
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 41 0 0 0 0 0 0 0 0999 V2000 | + | 37 41 0 0 0 0 0 0 0 0999 V2000 |
| − | -4.4855 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4855 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4855 -1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4855 -1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7711 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7711 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0566 -1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0566 -1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0566 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0566 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7711 0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7711 0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3422 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3422 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6277 -1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6277 -1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6277 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6277 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3422 0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3422 0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3422 -2.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3422 -2.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9135 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9135 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1853 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1853 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5429 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5429 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5429 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5429 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1853 1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1853 1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9135 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9135 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7711 -2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7711 -2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1853 2.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1853 2.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5623 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5623 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7508 1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7508 1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3644 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3644 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1073 1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1073 1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8548 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8548 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2412 1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2412 1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4982 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4982 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0332 1.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0332 1.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8444 2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8444 2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.0276 1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0276 1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.2701 -0.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.2701 -0.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.7551 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.7551 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.2701 -1.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.2701 -1.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8447 -1.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8447 -1.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2675 -2.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2675 -2.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6955 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6955 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.7551 1.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7551 1.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1657 0.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1657 0.3825 0.0000 O 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 1 30 1 0 0 0 0 | + | 1 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 2 1 0 0 0 0 | + | 32 2 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 8 33 1 0 0 0 0 | + | 8 33 1 0 0 0 0 |
| − | 35 36 2 0 0 0 0 | + | 35 36 2 0 0 0 0 |
| − | 35 37 1 0 0 0 0 | + | 35 37 1 0 0 0 0 |
| − | 24 35 1 0 0 0 0 | + | 24 35 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 38 | + | M SBL 1 1 38 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 38 -0.7830 0.4521 | + | M SBV 1 38 -0.7830 0.4521 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 3 35 36 37 | + | M SAL 2 3 35 36 37 |
| − | M SBL 2 1 41 | + | M SBL 2 1 41 |
| − | M SMT 2 COOH | + | M SMT 2 COOH |
| − | M SBV 2 41 -0.8408 0.0000 | + | M SBV 2 41 -0.8408 0.0000 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL5FECGS0038 | + | ID FL5FECGS0038 |
| − | FORMULA C23H20O14 | + | FORMULA C23H20O14 |
| − | EXACTMASS 520.085305348 | + | EXACTMASS 520.085305348 |
| − | AVERAGEMASS 520.3965000000001 | + | AVERAGEMASS 520.3965000000001 |
| − | SMILES O=C(C(OC)=3)c(c(O)1)c(OC(c(c4)ccc(OC(O5)C(O)C(C(O)C5C(O)=O)O)c4O)3)cc(O2)c(OC2)1 | + | SMILES O=C(C(OC)=3)c(c(O)1)c(OC(c(c4)ccc(OC(O5)C(O)C(C(O)C5C(O)=O)O)c4O)3)cc(O2)c(OC2)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
37 41 0 0 0 0 0 0 0 0999 V2000
-4.4855 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4855 -1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0566 -1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0566 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3422 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6277 -1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6277 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3422 0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3422 -2.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1853 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5429 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5429 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1853 1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 -2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1853 2.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7508 1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1073 1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8548 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2412 1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0332 1.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8444 2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0276 1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2701 -0.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7551 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2701 -1.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8447 -1.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2675 -2.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6955 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7551 1.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1657 0.3825 0.0000 O 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
3 18 1 0 0 0 0
16 19 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
20 15 1 0 0 0 0
1 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 2 1 0 0 0 0
33 34 1 0 0 0 0
8 33 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
24 35 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 38
M SMT 1 OCH3
M SBV 1 38 -0.7830 0.4521
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 3 35 36 37
M SBL 2 1 41
M SMT 2 COOH
M SBV 2 41 -0.8408 0.0000
S SKP 5
ID FL5FECGS0038
FORMULA C23H20O14
EXACTMASS 520.085305348
AVERAGEMASS 520.3965000000001
SMILES O=C(C(OC)=3)c(c(O)1)c(OC(c(c4)ccc(OC(O5)C(O)C(C(O)C5C(O)=O)O)c4O)3)cc(O2)c(OC2)1
M END
