Mol:FL4DAAGM0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5346 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5346 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1799 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1799 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8943 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8943 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8943 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8943 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1799 0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1799 0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5346 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5346 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6088 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6088 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3232 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3232 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3232 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3232 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6088 0.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6088 0.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6088 -1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6088 -1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1183 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1183 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8434 0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8434 0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5685 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5685 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5685 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5685 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8434 1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8434 1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1183 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1183 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1526 0.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1526 0.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9653 -1.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9653 -1.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2937 1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2937 1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1799 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1799 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1079 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1079 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4122 0.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4122 0.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8060 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8060 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9271 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9271 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9732 0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9732 0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5794 1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5794 1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4584 0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4584 0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.9637 0.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9637 0.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4949 0.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4949 0.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2464 0.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2464 0.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9803 1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9803 1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.2937 1.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.2937 1.6578 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 |
| − | 2 21 1 0 0 0 0 | + | 2 21 1 0 0 0 0 |
| − | 1 22 1 0 0 0 0 | + | 1 22 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 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 18 26 1 0 0 0 0 | + | 18 26 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 28 32 1 0 0 0 0 | + | 28 32 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 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 ^ CH2OH | + | M SMT 1 ^ CH2OH |
| − | M SBV 1 36 0.5219 -0.4424 | + | M SBV 1 36 0.5219 -0.4424 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL4DAAGM0001 | + | ID FL4DAAGM0001 |
| − | FORMULA C22H24O11 | + | FORMULA C22H24O11 |
| − | EXACTMASS 464.13186161 | + | EXACTMASS 464.13186161 |
| − | AVERAGEMASS 464.41936000000004 | + | AVERAGEMASS 464.41936000000004 |
| − | SMILES c(c4)(ccc(c4)C(C(O)1)Oc(c2)c(c(c(C)c2OC(C(O)3)OC(CO)C(C3O)O)O)C1=O)O | + | SMILES c(c4)(ccc(c4)C(C(O)1)Oc(c2)c(c(c(C)c2OC(C(O)3)OC(CO)C(C3O)O)O)C1=O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-0.5346 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5346 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 -0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 0.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 -1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1183 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5685 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5685 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1183 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 0.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9653 -1.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2937 1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 0.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9271 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9732 0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5794 1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4584 0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9637 0.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4949 0.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2464 0.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9803 1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2937 1.6578 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
2 21 1 0 0 0 0
1 22 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 28 1 0 0 0 0
28 23 1 0 0 0 0
18 26 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
32 33 1 0 0 0 0
28 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 36
M SMT 1 ^ CH2OH
M SBV 1 36 0.5219 -0.4424
S SKP 5
ID FL4DAAGM0001
FORMULA C22H24O11
EXACTMASS 464.13186161
AVERAGEMASS 464.41936000000004
SMILES c(c4)(ccc(c4)C(C(O)1)Oc(c2)c(c(c(C)c2OC(C(O)3)OC(CO)C(C3O)O)O)C1=O)O
M END
