Mol:FL3FABGS0003
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 |
| − | -1.0022 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0022 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0022 -0.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0022 -0.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3010 -1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3010 -1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4005 -0.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4005 -0.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4005 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4005 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3010 0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3010 0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1019 -1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1019 -1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8031 -0.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8031 -0.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8031 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8031 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1019 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1019 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1019 -1.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1019 -1.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5042 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5042 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2190 0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2190 0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9339 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9339 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9339 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9339 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2190 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2190 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5042 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5042 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7033 0.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7033 0.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3010 -1.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3010 -1.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.9112 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9112 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2699 -0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2699 -0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3463 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3463 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4551 0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4551 0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1027 0.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1027 0.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9887 0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9887 0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.7593 0.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.7593 0.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.2064 -0.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.2064 -0.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5199 -0.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5199 -0.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6484 1.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6484 1.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.7593 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7593 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6706 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6706 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4826 1.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4826 1.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.5841 1.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.5841 1.9291 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 |
| − | 19 3 1 0 0 0 0 | + | 19 3 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 |
| − | 15 29 1 0 0 0 0 | + | 15 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 -0.7145 -0.4125 | + | M SBV 1 33 -0.7145 -0.4125 |
| − | 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 0.6819 -0.6819 | + | M SBV 2 36 0.6819 -0.6819 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FABGS0003 | + | ID FL3FABGS0003 |
| − | FORMULA C22H20O11 | + | FORMULA C22H20O11 |
| − | EXACTMASS 460.100561482 | + | EXACTMASS 460.100561482 |
| − | AVERAGEMASS 460.3876 | + | AVERAGEMASS 460.3876 |
| − | SMILES OC(C4C(O)=O)C(C(O)C(O4)Oc(c3)cc(c(c3O)2)OC(=CC2=O)c(c1)ccc(OC)c1)O | + | SMILES OC(C4C(O)=O)C(C(O)C(O4)Oc(c3)cc(c(c3O)2)OC(=CC2=O)c(c1)ccc(OC)c1)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
-1.0022 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0022 -0.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3010 -1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4005 -0.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4005 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3010 0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1019 -1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8031 -0.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8031 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1019 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1019 -1.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5042 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2190 0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9339 0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9339 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2190 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5042 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7033 0.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3010 -1.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9112 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2699 -0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1027 0.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9887 0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7593 0.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2064 -0.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5199 -0.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6484 1.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7593 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6706 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 1.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5841 1.9291 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
19 3 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
15 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 -0.7145 -0.4125
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 0.6819 -0.6819
S SKP 5
ID FL3FABGS0003
FORMULA C22H20O11
EXACTMASS 460.100561482
AVERAGEMASS 460.3876
SMILES OC(C4C(O)=O)C(C(O)C(O4)Oc(c3)cc(c(c3O)2)OC(=CC2=O)c(c1)ccc(OC)c1)O
M END
