Mol:FL3FACGS0004
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | 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 |
| − | -1.2802 0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2802 0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2802 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2802 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5791 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5791 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1219 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1219 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1219 0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1219 0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5791 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5791 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8230 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8230 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5241 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5241 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5241 0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5241 0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8230 0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8230 0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8229 -1.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8229 -1.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2249 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2249 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9394 0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9394 0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6539 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6539 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6539 1.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6539 1.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9394 1.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9394 1.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2249 1.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2249 1.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0876 0.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0876 0.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5791 -1.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5791 -1.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6717 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6717 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0707 -2.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0707 -2.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2052 -2.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2052 -2.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3701 -2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3701 -2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9770 -1.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9770 -1.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7342 -1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7342 -1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3682 -2.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3682 -2.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8207 -2.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8207 -2.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3367 -2.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3367 -2.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9394 2.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9394 2.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3682 1.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3682 1.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2476 -1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2476 -1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3315 -0.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3315 -0.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6463 -2.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6463 -2.5154 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 |
| − | 18 1 1 0 0 0 0 | + | 18 1 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 19 1 0 0 0 0 | + | 23 19 1 0 0 0 0 |
| − | 16 29 1 0 0 0 0 | + | 16 29 1 0 0 0 0 |
| − | 15 30 1 0 0 0 0 | + | 15 30 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 3 31 32 33 | + | M SAL 1 3 31 32 33 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 ^ COOH | + | M SMT 1 ^ COOH |
| − | M SBV 1 36 0.5134 -0.5752 | + | M SBV 1 36 0.5134 -0.5752 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FACGS0004 | + | ID FL3FACGS0004 |
| − | FORMULA C21H18O12 | + | FORMULA C21H18O12 |
| − | EXACTMASS 462.07982604 | + | EXACTMASS 462.07982604 |
| − | AVERAGEMASS 462.36042 | + | AVERAGEMASS 462.36042 |
| − | SMILES C(C(C(O)=O)4)(O)C(C(C(O4)Oc(c3)c(C(=O)2)c(cc(O)3)OC(=C2)c(c1)cc(c(O)c1)O)O)O | + | SMILES C(C(C(O)=O)4)(O)C(C(C(O4)Oc(c3)c(C(=O)2)c(cc(O)3)OC(=C2)c(c1)cc(c(O)c1)O)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
-1.2802 0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5791 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5791 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8230 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5241 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5241 0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8230 0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 -1.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2249 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9394 0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 1.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9394 1.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2249 1.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0876 0.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5791 -1.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0707 -2.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2052 -2.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3701 -2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9770 -1.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7342 -1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 -2.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8207 -2.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3367 -2.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9394 2.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3682 1.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2476 -1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3315 -0.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6463 -2.5154 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
18 1 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 19 1 0 0 0 0
16 29 1 0 0 0 0
15 30 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 3 31 32 33
M SBL 1 1 36
M SMT 1 ^ COOH
M SBV 1 36 0.5134 -0.5752
S SKP 5
ID FL3FACGS0004
FORMULA C21H18O12
EXACTMASS 462.07982604
AVERAGEMASS 462.36042
SMILES C(C(C(O)=O)4)(O)C(C(C(O4)Oc(c3)c(C(=O)2)c(cc(O)3)OC(=C2)c(c1)cc(c(O)c1)O)O)O
M END
