Mol:FL5FADNSS001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 27 29 0 0 0 0 0 0 0 0999 V2000 | + | 27 29 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9185 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9185 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9185 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9185 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3622 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3622 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8059 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8059 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8059 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8059 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3622 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3622 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2496 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2496 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3067 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3067 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3067 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3067 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2496 0.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2496 0.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2496 -1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2496 -1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8628 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8628 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4298 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4298 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9967 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9967 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9967 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9967 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4298 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4298 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8628 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8628 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4746 0.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4746 0.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7208 -1.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7208 -1.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7176 -2.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7176 -2.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1972 -1.7216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1972 -1.7216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4780 -1.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4780 -1.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8854 -2.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8854 -2.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8627 1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8627 1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3616 -1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3616 -1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7228 1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7228 1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1727 2.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1727 2.5883 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 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 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 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 21 23 2 0 0 0 0 | + | 21 23 2 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 15 24 1 0 0 0 0 | + | 15 24 1 0 0 0 0 |
| − | 25 3 1 0 0 0 0 | + | 25 3 1 0 0 0 0 |
| − | 16 26 1 0 0 0 0 | + | 16 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 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 26 27 | + | M SAL 1 2 26 27 |
| − | M SBL 1 1 28 | + | M SBL 1 1 28 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 28 1.7228 1.6952 | + | M SVB 1 28 1.7228 1.6952 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FADNSS001 | + | ID FL5FADNSS001 |
| − | KNApSAcK_ID C00004968 | + | KNApSAcK_ID C00004968 |
| − | NAME Persicarin | + | NAME Persicarin |
| − | CAS_RN 549-31-5 | + | CAS_RN 549-31-5 |
| − | FORMULA C16H12O10S | + | FORMULA C16H12O10S |
| − | EXACTMASS 396.015117294 | + | EXACTMASS 396.015117294 |
| − | AVERAGEMASS 396.32648000000006 | + | AVERAGEMASS 396.32648000000006 |
| − | SMILES COc(c(O)3)cc(cc3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(O)c2)1 | + | SMILES COc(c(O)3)cc(cc3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(O)c2)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
27 29 0 0 0 0 0 0 0 0999 V2000
-1.9185 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9185 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3622 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8059 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8059 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3622 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 0.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 -1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8628 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4298 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4298 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8628 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4746 0.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 -1.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 -2.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 -1.7216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4780 -1.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 -2.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8627 1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 -1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 2.5883 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
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 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 12 1 0 0 0 0
1 18 1 0 0 0 0
21 22 2 0 0 0 0
21 23 2 0 0 0 0
20 21 1 0 0 0 0
19 21 1 0 0 0 0
8 19 1 0 0 0 0
15 24 1 0 0 0 0
25 3 1 0 0 0 0
16 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 28
M SMT 1 OCH3
M SVB 1 28 1.7228 1.6952
S SKP 8
ID FL5FADNSS001
KNApSAcK_ID C00004968
NAME Persicarin
CAS_RN 549-31-5
FORMULA C16H12O10S
EXACTMASS 396.015117294
AVERAGEMASS 396.32648000000006
SMILES COc(c(O)3)cc(cc3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(O)c2)1
M END
