Mol:FL2F1CGS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9630 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9630 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9630 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9630 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 -2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 -2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8504 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8504 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8504 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8504 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 -1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 -1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 -2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 -2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2622 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2622 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2622 -1.4454 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.2622 -1.4454 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 -1.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 -1.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8183 -1.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8183 -1.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 -1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 -1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9523 -1.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9523 -1.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9523 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9523 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8183 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8183 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 -2.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 -2.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5191 -0.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5191 -0.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5191 -1.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5191 -1.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9098 1.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9098 1.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4777 0.9976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.4777 0.9976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.2975 1.6281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.2975 1.6281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.4777 2.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.4777 2.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.9098 2.5905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.9098 2.5905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.0899 1.9599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.0899 1.9599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.8652 3.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8652 3.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8321 2.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8321 2.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7151 1.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7151 1.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3308 0.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3308 0.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3871 2.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3871 2.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3270 1.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3270 1.4557 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 |
| − | 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 29 1 0 0 0 0 | + | 21 29 1 0 0 0 0 |
| − | 29 15 1 0 0 0 0 | + | 29 15 1 0 0 0 0 |
| − | 25 30 1 0 0 0 0 | + | 25 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 33 0.5357 2.4344 | + | M SVB 1 33 0.5357 2.4344 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2F1CGS0002 | + | ID FL2F1CGS0002 |
| − | KNApSAcK_ID C00008278 | + | KNApSAcK_ID C00008278 |
| − | NAME Isomonospermoside | + | NAME Isomonospermoside |
| − | CAS_RN 30382-20-8 | + | CAS_RN 30382-20-8 |
| − | FORMULA C21H22O10 | + | FORMULA C21H22O10 |
| − | EXACTMASS 434.121296924 | + | EXACTMASS 434.121296924 |
| − | AVERAGEMASS 434.39338 | + | AVERAGEMASS 434.39338 |
| − | SMILES c(O)(c4)ccc(c41)C(=O)CC(c(c3)cc(c(O)c3)O[C@@H](O2)C(O)C(O)[C@H](O)[C@@H]2CO)O1 | + | SMILES c(O)(c4)ccc(c41)C(=O)CC(c(c3)cc(c(O)c3)O[C@@H](O2)C(O)C(O)[C@H](O)[C@@H]2CO)O1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-1.9630 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -1.4454 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.2941 -1.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 -1.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 -1.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -2.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 -0.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 -1.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 1.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4777 0.9976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2975 1.6281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4777 2.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9098 2.5905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0899 1.9599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8652 3.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8321 2.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7151 1.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 0.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 2.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3270 1.4557 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
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 29 1 0 0 0 0
29 15 1 0 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 CH2OH
M SVB 1 33 0.5357 2.4344
S SKP 8
ID FL2F1CGS0002
KNApSAcK_ID C00008278
NAME Isomonospermoside
CAS_RN 30382-20-8
FORMULA C21H22O10
EXACTMASS 434.121296924
AVERAGEMASS 434.39338
SMILES c(O)(c4)ccc(c41)C(=O)CC(c(c3)cc(c(O)c3)O[C@@H](O2)C(O)C(O)[C@H](O)[C@@H]2CO)O1
M END
