Mol:FL3FADCS0001
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 |
| − | -0.8261 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8261 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8261 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8261 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3257 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3257 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1748 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1748 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1748 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1748 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3257 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3257 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6752 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6752 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1757 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1757 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1757 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1757 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6752 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6752 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6758 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6758 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2062 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2062 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7365 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7365 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7365 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7365 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2062 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2062 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6758 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6758 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3257 -1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3257 -1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2521 0.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2521 0.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6752 -1.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6752 -1.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2664 1.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2664 1.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1361 -0.8559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.1361 -0.8559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.6307 -1.3614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6307 -1.3614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0097 -1.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0097 -1.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.2950 -1.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.2950 -1.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8004 -0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8004 -0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4215 -0.8559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.4215 -0.8559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -1.5932 -1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5932 -1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7990 -1.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7990 -1.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6650 -1.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6650 -1.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6025 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6025 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4685 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4685 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4035 -0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4035 -0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1512 -0.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1512 -0.1059 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 |
| − | 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 |
| − | 3 17 1 0 0 0 0 | + | 3 17 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 7 19 2 0 0 0 0 | + | 7 19 2 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 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 |
| − | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 24 2 1 0 0 0 0 | + | 24 2 1 0 0 0 0 |
| − | 21 29 1 0 0 0 0 | + | 21 29 1 0 0 0 0 |
| − | 13 30 1 0 0 0 0 | + | 13 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 35 -2.4735 -0.4575 | + | M SVB 2 35 -2.4735 -0.4575 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 33 2.9092 0.2991 | + | M SVB 1 33 2.9092 0.2991 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FADCS0001 | + | ID FL3FADCS0001 |
| − | KNApSAcK_ID C00001058 | + | KNApSAcK_ID C00001058 |
| − | NAME Isoscoparin | + | NAME Isoscoparin |
| − | CAS_RN 20013-23-4 | + | CAS_RN 20013-23-4 |
| − | FORMULA C22H22O11 | + | FORMULA C22H22O11 |
| − | EXACTMASS 462.116211546 | + | EXACTMASS 462.116211546 |
| − | AVERAGEMASS 462.40348000000006 | + | AVERAGEMASS 462.40348000000006 |
| − | SMILES O(c23)C(=CC(=O)c(c(c([C@@H]([C@@H](O)4)OC([C@@H]([C@@H]4O)O)CO)c(O)c3)O)2)c(c1)cc(c(c1)O)OC | + | SMILES O(c23)C(=CC(=O)c(c(c([C@@H]([C@@H](O)4)OC([C@@H]([C@@H]4O)O)CO)c(O)c3)O)2)c(c1)cc(c(c1)O)OC |
M END | M END | ||
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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
-0.8261 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8261 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3257 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1748 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1748 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3257 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2062 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7365 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7365 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2062 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3257 -1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2521 0.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 -1.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2664 1.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1361 -0.8559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6307 -1.3614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0097 -1.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2950 -1.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8004 -0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4215 -0.8559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.5932 -1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -1.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 -1.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6025 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4685 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 -0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1512 -0.1059 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
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
3 17 1 0 0 0 0
1 18 1 0 0 0 0
7 19 2 0 0 0 0
14 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
23 27 1 0 0 0 0
22 28 1 0 0 0 0
24 2 1 0 0 0 0
21 29 1 0 0 0 0
13 30 1 0 0 0 0
30 31 1 0 0 0 0
26 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 CH2OH
M SVB 2 35 -2.4735 -0.4575
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 2.9092 0.2991
S SKP 8
ID FL3FADCS0001
KNApSAcK_ID C00001058
NAME Isoscoparin
CAS_RN 20013-23-4
FORMULA C22H22O11
EXACTMASS 462.116211546
AVERAGEMASS 462.40348000000006
SMILES O(c23)C(=CC(=O)c(c(c([C@@H]([C@@H](O)4)OC([C@@H]([C@@H]4O)O)CO)c(O)c3)O)2)c(c1)cc(c(c1)O)OC
M END
