Mol:FL4D1CGS0001
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 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.4999 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4999 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7856 -1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7856 -1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0715 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0715 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0715 -0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0715 -0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7856 0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7856 0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4999 -0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4999 -0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3572 -1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3572 -1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6429 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6429 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6429 -0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6429 -0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3572 0.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3572 0.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3572 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3572 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1519 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1519 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8769 -0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8769 -0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6020 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6020 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6020 1.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6020 1.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8769 1.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8769 1.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1519 1.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1519 1.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1179 0.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1179 0.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0009 -1.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0009 -1.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3270 1.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3270 1.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8769 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8769 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2604 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2604 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8478 -1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8478 -1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6411 -1.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6411 -1.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4391 -1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4391 -1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0708 -1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0708 -1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0585 -1.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0585 -1.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4957 -1.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4957 -1.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6338 -0.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6338 -0.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6970 -1.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6970 -1.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1382 -1.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1382 -1.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1179 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1179 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 6 0 0 0 | + | 9 12 1 6 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 |
| − | 6 18 1 0 0 0 0 | + | 6 18 1 0 0 0 0 |
| − | 8 19 1 1 0 0 0 | + | 8 19 1 1 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 16 21 1 0 0 0 0 | + | 16 21 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 |
| − | 23 19 1 0 0 0 0 | + | 23 19 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 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 35 | + | M SBL 1 1 35 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 35 -0.6990 -0.0358 | + | M SBV 1 35 -0.6990 -0.0358 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL4D1CGS0001 | + | ID FL4D1CGS0001 |
| − | FORMULA C21H22O11 | + | FORMULA C21H22O11 |
| − | EXACTMASS 450.116211546 | + | EXACTMASS 450.116211546 |
| − | AVERAGEMASS 450.39278 | + | AVERAGEMASS 450.39278 |
| − | SMILES C(C1OC(C2=O)C(c(c4)cc(c(O)c4)O)Oc(c3)c(ccc(O)3)2)(O)C(O)C(O)C(O1)CO | + | SMILES C(C1OC(C2=O)C(c(c4)cc(c(O)c4)O)Oc(c3)c(ccc(O)3)2)(O)C(O)C(O)C(O1)CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-3.4999 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7856 -1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 -0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7856 0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4999 -0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3572 -1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 -0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3572 0.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3572 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1519 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 -0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 1.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 1.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1519 1.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1179 0.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 -1.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 1.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8478 -1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6411 -1.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4391 -1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0708 -1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0585 -1.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 -1.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -0.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6970 -1.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1382 -1.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1179 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 4 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 6 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
6 18 1 0 0 0 0
8 19 1 1 0 0 0
15 20 1 0 0 0 0
16 21 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
23 19 1 0 0 0 0
31 32 1 0 0 0 0
25 31 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 35
M SMT 1 CH2OH
M SBV 1 35 -0.6990 -0.0358
S SKP 5
ID FL4D1CGS0001
FORMULA C21H22O11
EXACTMASS 450.116211546
AVERAGEMASS 450.39278
SMILES C(C1OC(C2=O)C(c(c4)cc(c(O)c4)O)Oc(c3)c(ccc(O)3)2)(O)C(O)C(O)C(O1)CO
M END
