Mol:FL3FALGS0001
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 |
| − | 0.0456 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0456 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0456 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0456 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4967 -0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4967 -0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9477 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9477 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9477 0.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9477 0.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4967 0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4967 0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3988 -0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3988 -0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8499 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8499 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8499 0.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8499 0.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3988 0.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3988 0.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3988 -1.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3988 -1.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3008 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3008 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7605 0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7605 0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2202 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2202 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2202 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2202 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7605 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7605 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3008 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3008 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4967 -1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4967 -1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6799 1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6799 1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6799 0.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6799 0.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4156 0.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4156 0.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1034 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1034 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5877 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5877 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8452 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8452 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1288 -0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1288 -0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6494 0.3016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6494 0.3016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4079 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4079 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6799 -0.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6799 -0.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3915 -0.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3915 -0.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4198 -0.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4198 -0.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8411 1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8411 1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7034 0.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7034 0.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9889 0.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9889 0.4241 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 21 1 1 0 0 0 0 | + | 21 1 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 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 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 21 1 0 0 0 0 | + | 25 21 1 0 0 0 0 |
| − | 17 31 1 0 0 0 0 | + | 17 31 1 0 0 0 0 |
| − | 27 32 1 0 0 0 0 | + | 27 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 35 -6.8622 6.1373 | + | M SBV 1 35 -6.8622 6.1373 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FALGS0001 | + | ID FL3FALGS0001 |
| − | KNApSAcK_ID C00004471 | + | KNApSAcK_ID C00004471 |
| − | NAME Isoetin 7-glucoside | + | NAME Isoetin 7-glucoside |
| − | CAS_RN 67776-47-0 | + | CAS_RN 67776-47-0 |
| − | FORMULA C21H20O12 | + | FORMULA C21H20O12 |
| − | EXACTMASS 464.095476104 | + | EXACTMASS 464.095476104 |
| − | AVERAGEMASS 464.37629999999996 | + | AVERAGEMASS 464.37629999999996 |
| − | SMILES c(c(O)1)c(c(C(=C4)Oc(c3C(=O)4)cc(cc(O)3)OC(O2)C(O)C(O)C(O)C2CO)cc(O)1)O | + | SMILES c(c(O)1)c(c(C(=C4)Oc(c3C(=O)4)cc(cc(O)3)OC(O2)C(O)C(O)C(O)C2CO)cc(O)1)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
0.0456 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4967 -0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9477 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9477 0.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4967 0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3988 -0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8499 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8499 0.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3988 0.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3988 -1.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3008 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7605 0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2202 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2202 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7605 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3008 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4967 -1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 0.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4156 0.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1034 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5877 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8452 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1288 -0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6494 0.3016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6799 -0.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3915 -0.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4198 -0.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 0.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9889 0.4241 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
3 18 1 0 0 0 0
15 19 1 0 0 0 0
14 20 1 0 0 0 0
21 1 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 21 1 0 0 0 0
17 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 ^CH2OH
M SBV 1 35 -6.8622 6.1373
S SKP 8
ID FL3FALGS0001
KNApSAcK_ID C00004471
NAME Isoetin 7-glucoside
CAS_RN 67776-47-0
FORMULA C21H20O12
EXACTMASS 464.095476104
AVERAGEMASS 464.37629999999996
SMILES c(c(O)1)c(c(C(=C4)Oc(c3C(=O)4)cc(cc(O)3)OC(O2)C(O)C(O)C(O)C2CO)cc(O)1)O
M END
