Mol:FL3FE9GS0006
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 |
| − | -0.0646 0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0646 0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0646 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0646 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6364 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6364 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3374 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3374 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3374 0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3374 0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6364 0.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6364 0.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0384 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0384 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7395 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7395 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7395 0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7395 0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0384 0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0384 0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0384 -1.8669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0384 -1.8669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4402 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4402 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1547 0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1547 0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8692 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8692 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8692 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8692 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1547 1.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1547 1.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4402 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4402 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7654 0.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7654 0.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6364 -1.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6364 -1.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0742 0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0742 0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4244 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4244 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4887 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4887 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5859 0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5859 0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2420 0.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2420 0.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0606 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0606 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8692 0.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8692 0.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4153 -0.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4153 -0.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7038 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7038 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6648 -1.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6648 -1.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2355 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2355 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7584 0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7584 0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7980 0.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7980 0.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2386 1.8669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2386 1.8669 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 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 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 2 29 1 0 0 0 0 | + | 2 29 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 31 33 1 0 0 0 0 | + | 31 33 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 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 ^OCH3 | + | M SMT 1 ^OCH3 |
| − | M SBV 1 33 0.6002 0.3465 | + | M SBV 1 33 0.6002 0.3465 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 3 31 32 33 | + | M SAL 2 3 31 32 33 |
| − | M SBL 2 1 36 | + | M SBL 2 1 36 |
| − | M SMT 2 ^COOH | + | M SMT 2 ^COOH |
| − | M SBV 2 36 0.6978 -0.6216 | + | M SBV 2 36 0.6978 -0.6216 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FE9GS0006 | + | ID FL3FE9GS0006 |
| − | FORMULA C22H20O11 | + | FORMULA C22H20O11 |
| − | EXACTMASS 460.100561482 | + | EXACTMASS 460.100561482 |
| − | AVERAGEMASS 460.3876 | + | AVERAGEMASS 460.3876 |
| − | SMILES COc(c(OC(O4)C(O)C(C(O)C4C(O)=O)O)3)c(O)c(C(=O)2)c(c3)OC(=C2)c(c1)cccc1 | + | SMILES COc(c(OC(O4)C(O)C(C(O)C4C(O)=O)O)3)c(O)c(C(=O)2)c(c3)OC(=C2)c(c1)cccc1 |
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
-0.0646 0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0646 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6364 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6364 0.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7395 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7395 0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 -1.8669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1547 0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8692 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8692 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1547 1.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7654 0.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6364 -1.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0742 0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4244 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5859 0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2420 0.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8692 0.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4153 -0.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7038 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 -1.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2355 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7584 0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7980 0.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 1.8669 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
1 18 1 0 0 0 0
3 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
23 18 1 0 0 0 0
29 30 1 0 0 0 0
2 29 1 0 0 0 0
31 32 2 0 0 0 0
31 33 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 29 30
M SBL 1 1 33
M SMT 1 ^OCH3
M SBV 1 33 0.6002 0.3465
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 3 31 32 33
M SBL 2 1 36
M SMT 2 ^COOH
M SBV 2 36 0.6978 -0.6216
S SKP 5
ID FL3FE9GS0006
FORMULA C22H20O11
EXACTMASS 460.100561482
AVERAGEMASS 460.3876
SMILES COc(c(OC(O4)C(O)C(C(O)C4C(O)=O)O)3)c(O)c(C(=O)2)c(c3)OC(=C2)c(c1)cccc1
M END
