Mol:FL2FAGGS0001
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 |
| − | -3.3750 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3750 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3750 -0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3750 -0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8187 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8187 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2623 -0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2623 -0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2623 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2623 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8187 0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8187 0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7060 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7060 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1497 -0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1497 -0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1497 -0.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.1497 -0.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -1.7060 0.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7060 0.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5936 0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5936 0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0267 -0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0267 -0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5403 0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5403 0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5403 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5403 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0267 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0267 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5936 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5936 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7060 -1.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7060 -1.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1071 1.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1071 1.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9310 0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9310 0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0267 1.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0267 1.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8187 -1.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8187 -1.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1670 0.2247 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.1670 0.2247 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.9042 -0.2304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.9042 -0.2304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.4096 -0.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4096 -0.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9180 -0.2304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.9180 -0.2304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.1808 0.2247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.1808 0.2247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.6755 0.0804 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.6755 0.0804 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.9944 0.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9944 0.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7117 0.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7117 0.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5922 0.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5922 0.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2283 -0.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2283 -0.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7732 -0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7732 -0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7519 -1.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7519 -1.7485 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 1 0 0 0 0 | + | 8 9 1 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 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 3 21 1 0 0 0 0 | + | 3 21 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 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 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
| − | 31 13 1 0 0 0 0 | + | 31 13 1 0 0 0 0 |
| − | 25 32 1 0 0 0 0 | + | 25 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 SVB 1 35 3.2166 -0.261 | + | M SVB 1 35 3.2166 -0.261 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2FAGGS0001 | + | ID FL2FAGGS0001 |
| − | KNApSAcK_ID C00008343 | + | KNApSAcK_ID C00008343 |
| − | NAME Plantagoside | + | NAME Plantagoside |
| − | CAS_RN 78708-33-5 | + | CAS_RN 78708-33-5 |
| − | FORMULA C21H22O12 | + | FORMULA C21H22O12 |
| − | EXACTMASS 466.111126168 | + | EXACTMASS 466.111126168 |
| − | AVERAGEMASS 466.39218 | + | AVERAGEMASS 466.39218 |
| − | SMILES c(c(O)4)c(O)c(c(c4)1)C(=O)CC(c(c2)cc(O[C@H](O3)C(O)C(O)[C@@H](O)[C@H]3CO)c(O)c(O)2)O1 | + | SMILES c(c(O)4)c(O)c(c(c4)1)C(=O)CC(c(c2)cc(O[C@H](O3)C(O)C(O)[C@@H](O)[C@H]3CO)c(O)c(O)2)O1 |
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
-3.3750 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3750 -0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8187 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2623 -0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2623 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8187 0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7060 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1497 -0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1497 -0.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.7060 0.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5936 0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 -0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5936 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7060 -1.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 1.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9310 0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 1.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8187 -1.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 0.2247 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9042 -0.2304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4096 -0.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -0.2304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1808 0.2247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6755 0.0804 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9944 0.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 0.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 0.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 -0.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7732 -0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7519 -1.7485 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
7 17 2 0 0 0 0
14 18 1 0 0 0 0
1 19 1 0 0 0 0
20 15 1 0 0 0 0
3 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 31 1 0 0 0 0
31 13 1 0 0 0 0
25 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 SVB 1 35 3.2166 -0.261
S SKP 8
ID FL2FAGGS0001
KNApSAcK_ID C00008343
NAME Plantagoside
CAS_RN 78708-33-5
FORMULA C21H22O12
EXACTMASS 466.111126168
AVERAGEMASS 466.39218
SMILES c(c(O)4)c(O)c(c(c4)1)C(=O)CC(c(c2)cc(O[C@H](O3)C(O)C(O)[C@@H](O)[C@H]3CO)c(O)c(O)2)O1
M END
