Mol:FL3FE9GS0007
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 |
| − | -0.8621 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8621 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8621 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8621 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1477 -0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1477 -0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5667 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5667 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5667 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5667 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1477 1.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1477 1.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2812 -0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2812 -0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9955 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9955 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9955 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9955 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2812 1.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2812 1.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2812 -1.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2812 -1.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7097 1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7097 1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4378 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4378 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1659 1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1659 1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1659 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1659 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4378 2.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4378 2.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7097 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7097 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1485 -1.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1485 -1.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5037 -0.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5037 -0.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4187 -1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4187 -1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7567 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7567 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8031 -1.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8031 -1.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8829 -1.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8829 -1.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5516 -1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5516 -1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3857 -1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3857 -1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1659 -1.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1659 -1.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5142 -2.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5142 -2.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0451 -2.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0451 -2.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0896 -0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0896 -0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1491 -0.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1491 -0.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5598 -0.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5598 -0.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6517 1.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6517 1.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2938 2.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2938 2.2182 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 2 19 1 0 0 0 0 | + | 2 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 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 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 18 23 1 0 0 0 0 | + | 18 23 1 0 0 0 0 |
| − | 29 30 2 0 0 0 0 | + | 29 30 2 0 0 0 0 |
| − | 29 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 1 32 1 0 0 0 0 | + | 1 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 3 29 30 31 | + | M SAL 1 3 29 30 31 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 ^ COOH | + | M SMT 1 ^ COOH |
| − | M SBV 1 34 0.7039 -0.6031 | + | M SBV 1 34 0.7039 -0.6031 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 36 | + | M SBL 2 1 36 |
| − | M SMT 2 ^ OCH3 | + | M SMT 2 ^ OCH3 |
| − | M SBV 2 36 0.7896 -0.4559 | + | M SBV 2 36 0.7896 -0.4559 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FE9GS0007 | + | ID FL3FE9GS0007 |
| − | FORMULA C22H20O11 | + | FORMULA C22H20O11 |
| − | EXACTMASS 460.100561482 | + | EXACTMASS 460.100561482 |
| − | AVERAGEMASS 460.3876 | + | AVERAGEMASS 460.3876 |
| − | SMILES c(c4)(cccc4)C(O3)=CC(c(c13)c(OC(C(O)2)OC(C(O)C2O)C(O)=O)c(O)c(c1)OC)=O | + | SMILES c(c4)(cccc4)C(O3)=CC(c(c13)c(OC(C(O)2)OC(C(O)C2O)C(O)=O)c(O)c(c1)OC)=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
-0.8621 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8621 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1477 -0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1477 1.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 -0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9955 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9955 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 1.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 -1.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4378 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1659 1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1659 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4378 2.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1485 -1.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5037 -0.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4187 -1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8031 -1.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 -1.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5516 -1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3857 -1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1659 -1.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5142 -2.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0451 -2.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0896 -0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1491 -0.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5598 -0.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 1.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2938 2.2182 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
3 18 1 0 0 0 0
2 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
18 23 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
25 29 1 0 0 0 0
32 33 1 0 0 0 0
1 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 29 30 31
M SBL 1 1 34
M SMT 1 ^ COOH
M SBV 1 34 0.7039 -0.6031
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 36
M SMT 2 ^ OCH3
M SBV 2 36 0.7896 -0.4559
S SKP 5
ID FL3FE9GS0007
FORMULA C22H20O11
EXACTMASS 460.100561482
AVERAGEMASS 460.3876
SMILES c(c4)(cccc4)C(O3)=CC(c(c13)c(OC(C(O)2)OC(C(O)C2O)C(O)=O)c(O)c(c1)OC)=O
M END
