Mol:FL3FAAGS0012
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 |
| − | -0.6971 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6971 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6971 -0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6971 -0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0041 -1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0041 -1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7054 -0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7054 -0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7054 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7054 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0041 0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0041 0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4067 -1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4067 -1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1080 -0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1080 -0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1080 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1080 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4067 0.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4067 0.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4067 -1.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4067 -1.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8090 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8090 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5237 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5237 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2385 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2385 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2385 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2385 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5237 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5237 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8090 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8090 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3981 0.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3981 0.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0041 -1.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0041 -1.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9529 1.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9529 1.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7340 0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7340 0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0855 -0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0855 -0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1495 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1495 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2463 0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2463 0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9027 0.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9027 0.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7335 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7335 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7720 1.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7720 1.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.9529 -0.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9529 -0.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4041 -0.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4041 -0.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7750 1.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7750 1.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9084 1.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9084 1.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0843 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0843 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8505 1.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8505 1.8277 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 |
| − | 15 20 1 0 0 0 0 | + | 15 20 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 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 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 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
| − | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
| − | 30 32 1 0 0 0 0 | + | 30 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 2 35 36 | + | M SBL 1 2 35 36 |
| − | M SMT 1 ^CO | + | M SMT 1 ^CO |
| − | M SBV 1 35 0.3508 -0.5373 | + | M SBV 1 35 0.3508 -0.5373 |
| − | M SBV 1 36 0.3093 0.7169 | + | M SBV 1 36 0.3093 0.7169 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FAAGS0012 | + | ID FL3FAAGS0012 |
| − | FORMULA C22H20O11 | + | FORMULA C22H20O11 |
| − | EXACTMASS 460.100561482 | + | EXACTMASS 460.100561482 |
| − | AVERAGEMASS 460.3876 | + | AVERAGEMASS 460.3876 |
| − | SMILES OC(C4O)C(OC(C(OC)=O)C(O)4)Oc(c3)cc(c(c3O)1)OC(c(c2)ccc(c2)O)=CC1=O | + | SMILES OC(C4O)C(OC(C(OC)=O)C(O)4)Oc(c3)cc(c(c3O)1)OC(c(c2)ccc(c2)O)=CC1=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
-0.6971 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6971 -0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0041 -1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 -0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0041 0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 -1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 -0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 0.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 -1.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5237 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2385 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2385 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5237 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3981 0.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0041 -1.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9529 1.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7340 0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0855 -0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 0.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7335 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7720 1.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9529 -0.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4041 -0.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 1.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 1.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0843 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8505 1.8277 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
15 20 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 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
30 31 1 0 0 0 0
32 33 2 0 0 0 0
26 32 1 0 0 0 0
30 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 2 35 36
M SMT 1 ^CO
M SBV 1 35 0.3508 -0.5373
M SBV 1 36 0.3093 0.7169
S SKP 5
ID FL3FAAGS0012
FORMULA C22H20O11
EXACTMASS 460.100561482
AVERAGEMASS 460.3876
SMILES OC(C4O)C(OC(C(OC)=O)C(O)4)Oc(c3)cc(c(c3O)1)OC(c(c2)ccc(c2)O)=CC1=O
M END
