Mol:FL3FADCS0017
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 |
| − | -2.0227 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0227 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0227 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0227 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4664 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4664 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9101 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9101 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9101 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9101 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4664 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4664 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3538 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3538 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2025 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2025 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2025 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2025 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3538 -0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3538 -0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3538 -2.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3538 -2.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5788 -0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5788 -0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4664 -2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4664 -2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8205 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8205 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4067 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4067 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9929 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9929 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9929 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9929 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4067 0.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4067 0.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8205 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8205 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9929 0.1829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9929 0.1829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1179 1.8193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -1.1179 1.8193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.7234 1.3605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.7234 1.3605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4665 0.6999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4665 0.6999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4597 0.0624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4597 0.0624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.9963 0.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9963 0.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3014 1.1036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.3014 1.1036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -1.2845 2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2845 2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7583 2.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7583 2.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1020 0.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1020 0.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7957 1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7957 1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0812 0.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0812 0.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6996 1.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6996 1.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1493 1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1493 1.9962 0.0000 C 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 |
| − | 1 12 1 0 0 0 0 | + | 1 12 1 0 0 0 0 |
| − | 3 13 1 0 0 0 0 | + | 3 13 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 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 19 14 1 0 0 0 0 | + | 19 14 1 0 0 0 0 |
| − | 14 9 1 0 0 0 0 | + | 14 9 1 0 0 0 0 |
| − | 17 20 1 0 0 0 0 | + | 17 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 |
| − | 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 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 6 24 1 0 0 0 0 | + | 6 24 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 18 32 1 0 0 0 0 | + | 18 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 30 31 | + | M SAL 2 2 30 31 |
| − | M SBL 2 1 33 | + | M SBL 2 1 33 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 33 -0.7957 1.3956 | + | M SVB 2 33 -0.7957 1.3956 |
| − | 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 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 1.6996 1.103 | + | M SVB 1 35 1.6996 1.103 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FADCS0017 | + | ID FL3FADCS0017 |
| − | KNApSAcK_ID C00006364 | + | KNApSAcK_ID C00006364 |
| − | NAME Scoparin;8-C-beta-D-Glucopyranosylchrysoeriol;Chrysoeriol 8-C-glucoside;Scoparoside;8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one | + | NAME Scoparin;8-C-beta-D-Glucopyranosylchrysoeriol;Chrysoeriol 8-C-glucoside;Scoparoside;8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one |
| − | CAS_RN 301-16-6 | + | CAS_RN 301-16-6 |
| − | FORMULA C22H22O11 | + | FORMULA C22H22O11 |
| − | EXACTMASS 462.116211546 | + | EXACTMASS 462.116211546 |
| − | AVERAGEMASS 462.40348000000006 | + | AVERAGEMASS 462.40348000000006 |
| − | SMILES O[C@@H]([C@H]4O)[C@H](O)[C@@H](OC4CO)c(c31)c(O)cc(O)c1C(=O)C=C(O3)c(c2)cc(c(c2)O)OC | + | SMILES O[C@@H]([C@H]4O)[C@H](O)[C@@H](OC4CO)c(c31)c(O)cc(O)c1C(=O)C=C(O3)c(c2)cc(c(c2)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
-2.0227 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0227 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3538 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3538 -0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3538 -2.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5788 -0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 -2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 0.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 0.1829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 1.8193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7234 1.3605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4665 0.6999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4597 0.0624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9963 0.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 1.1036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.2845 2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7583 2.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1020 0.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 0.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 1.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 1.9962 0.0000 C 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
1 12 1 0 0 0 0
3 13 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 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
14 9 1 0 0 0 0
17 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
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
6 24 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
18 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 30 31
M SBL 2 1 33
M SMT 2 CH2OH
M SVB 2 33 -0.7957 1.3956
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 1.6996 1.103
S SKP 8
ID FL3FADCS0017
KNApSAcK_ID C00006364
NAME Scoparin;8-C-beta-D-Glucopyranosylchrysoeriol;Chrysoeriol 8-C-glucoside;Scoparoside;8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
CAS_RN 301-16-6
FORMULA C22H22O11
EXACTMASS 462.116211546
AVERAGEMASS 462.40348000000006
SMILES O[C@@H]([C@H]4O)[C@H](O)[C@@H](OC4CO)c(c31)c(O)cc(O)c1C(=O)C=C(O3)c(c2)cc(c(c2)O)OC
M END
