Mol:FL4DAAGS0002
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 |
| − | -3.4330 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4330 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7187 -1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7187 -1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0044 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0044 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0044 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0044 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7187 0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7187 0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4330 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4330 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2901 -1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2901 -1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5759 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5759 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5759 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5759 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2901 0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2901 0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2901 -1.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2901 -1.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2190 0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2190 0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9440 0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9440 0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6690 0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6690 0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6690 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6690 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9440 1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9440 1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2190 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2190 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1641 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1641 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2603 -1.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2603 -1.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3085 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3085 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8960 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8960 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6891 -0.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6891 -0.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4872 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4872 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8998 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8998 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1065 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1065 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7101 -0.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7101 -0.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4552 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4552 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8407 0.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8407 0.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3939 1.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3939 1.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7187 -1.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7187 -1.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1843 -1.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1843 -1.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1641 -1.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1641 -1.6991 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 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 21 19 1 0 0 0 0 | + | 21 19 1 0 0 0 0 |
| − | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
| − | 2 30 1 0 0 0 0 | + | 2 30 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 23 31 1 0 0 0 0 | + | 23 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 -0.6972 -0.0917 | + | M SBV 1 35 -0.6972 -0.0917 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL4DAAGS0002 | + | ID FL4DAAGS0002 |
| − | FORMULA C21H22O11 | + | FORMULA C21H22O11 |
| − | EXACTMASS 450.116211546 | + | EXACTMASS 450.116211546 |
| − | AVERAGEMASS 450.39278 | + | AVERAGEMASS 450.39278 |
| − | SMILES O(C(C(=O)3)C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)C(C(O)1)OC(CO)C(O)C1O | + | SMILES O(C(C(=O)3)C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)C(C(O)1)OC(CO)C(O)C1O |
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
-3.4330 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 -1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0044 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0044 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4330 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 -1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5759 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5759 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 -1.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2190 0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2190 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1641 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2603 -1.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8960 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 -0.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4872 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1065 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 -0.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4552 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 0.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 1.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 -1.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 -1.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1641 -1.6991 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
20 21 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 19 1 0 0 0 0
15 29 1 0 0 0 0
2 30 1 0 0 0 0
31 32 1 0 0 0 0
23 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 -0.6972 -0.0917
S SKP 5
ID FL4DAAGS0002
FORMULA C21H22O11
EXACTMASS 450.116211546
AVERAGEMASS 450.39278
SMILES O(C(C(=O)3)C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)C(C(O)1)OC(CO)C(O)C1O
M END
