Mol:FL3FADCS0002
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 |
| − | -0.9702 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9702 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9702 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9702 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4138 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4138 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1425 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1425 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1425 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1425 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4138 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4138 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6988 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6988 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2551 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2551 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2551 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2551 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6988 0.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6988 0.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4138 -1.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4138 -1.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5262 0.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5262 0.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8156 0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8156 0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3444 0.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3444 0.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8731 0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8731 0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8731 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8731 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3444 1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3444 1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8156 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8156 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4018 1.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4018 1.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2195 -1.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2195 -1.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4817 -1.0027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4817 -1.0027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1704 -0.7587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.1704 -0.7587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -2.4326 -0.2884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.4326 -0.2884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -2.9497 -0.4270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.9497 -0.4270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4817 -0.6870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.4817 -0.6870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.9497 0.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9497 0.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6169 0.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6169 0.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6939 -0.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6939 -0.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6988 -1.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6988 -1.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7391 0.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7391 0.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6051 -0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6051 -0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4672 -0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4672 -0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1070 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1070 -1.2857 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 |
| − | 3 11 1 0 0 0 0 | + | 3 11 1 0 0 0 0 |
| − | 1 12 1 0 0 0 0 | + | 1 12 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 9 13 1 0 0 0 0 | + | 9 13 1 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 21 20 1 1 0 0 0 | + | 21 20 1 1 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 25 20 1 1 0 0 0 | + | 25 20 1 1 0 0 0 |
| − | 24 26 1 0 0 0 0 | + | 24 26 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 |
| − | 21 2 1 0 0 0 0 | + | 21 2 1 0 0 0 0 |
| − | 7 29 2 0 0 0 0 | + | 7 29 2 0 0 0 0 |
| − | 15 30 1 0 0 0 0 | + | 15 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 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 -2.9341 -0.7019 | + | M SVB 2 35 -2.9341 -0.7019 |
| − | 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 3.0446 0.3107 | + | M SVB 1 33 3.0446 0.3107 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FADCS0002 | + | ID FL3FADCS0002 |
| − | KNApSAcK_ID C00006128 | + | KNApSAcK_ID C00006128 |
| − | NAME (-)-Isoscoparin | + | NAME (-)-Isoscoparin |
| − | CAS_RN 89759-25-1 | + | CAS_RN 89759-25-1 |
| − | 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(O)4)O[C@H]([C@H](C4O)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(O)4)O[C@H]([C@H](C4O)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
-0.9702 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9702 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1425 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1425 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6988 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2551 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2551 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6988 0.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 -1.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5262 0.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 0.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8731 0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8731 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4018 1.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2195 -1.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 -1.0027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1704 -0.7587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.4326 -0.2884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.9497 -0.4270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4817 -0.6870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9497 0.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 0.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6939 -0.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6988 -1.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7391 0.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6051 -0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4672 -0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1070 -1.2857 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
3 11 1 0 0 0 0
1 12 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 0 0 0 0
16 19 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 20 1 1 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
22 28 1 0 0 0 0
21 2 1 0 0 0 0
7 29 2 0 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
25 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 -2.9341 -0.7019
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 3.0446 0.3107
S SKP 8
ID FL3FADCS0002
KNApSAcK_ID C00006128
NAME (-)-Isoscoparin
CAS_RN 89759-25-1
FORMULA C22H22O11
EXACTMASS 462.116211546
AVERAGEMASS 462.40348000000006
SMILES O(c23)C(=CC(=O)c(c(c([C@H](C(O)4)O[C@H]([C@H](C4O)O)CO)c(O)c3)O)2)c(c1)cc(c(c1)O)OC
M END
