Mol:FL5FAAGS0005
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 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9630 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9630 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9630 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8504 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8504 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8504 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8504 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 1.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 1.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2622 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2622 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2622 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2622 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 1.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 1.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 -0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 -0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8183 1.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8183 1.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 1.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 1.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9523 1.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9523 1.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9523 2.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9523 2.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 2.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 2.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8183 2.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8183 2.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 -0.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 -0.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5191 1.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5191 1.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5191 2.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5191 2.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3214 -1.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3214 -1.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9496 -1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9496 -1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7502 -0.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7502 -0.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9496 -0.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9496 -0.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3214 0.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3214 0.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5206 -0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5206 -0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6942 0.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6942 0.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2122 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2122 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7945 -2.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7945 -2.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3214 -2.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3214 -2.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4955 -0.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4955 -0.4831 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 |
| − | 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 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 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
| − | 26 21 1 1 0 0 0 | + | 26 21 1 1 0 0 0 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 23 28 1 0 0 0 0 | + | 23 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 21 30 1 0 0 0 0 | + | 21 30 1 0 0 0 0 |
| − | 8 27 1 0 0 0 0 | + | 8 27 1 0 0 0 0 |
| − | 26 31 1 0 0 0 0 | + | 26 31 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGS0005 | + | ID FL5FAAGS0005 |
| − | KNApSAcK_ID C00005140 | + | KNApSAcK_ID C00005140 |
| − | NAME Afzelin | + | NAME Afzelin |
| − | CAS_RN 482-39-3 | + | CAS_RN 482-39-3 |
| − | FORMULA C21H20O10 | + | FORMULA C21H20O10 |
| − | EXACTMASS 432.10564686 | + | EXACTMASS 432.10564686 |
| − | AVERAGEMASS 432.37749999999994 | + | AVERAGEMASS 432.37749999999994 |
| − | SMILES C(C(=O)3)(=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)OC(O1)C(O)C(O)C(O)C(C)1 | + | SMILES C(C(=O)3)(=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)OC(O1)C(O)C(O)C(O)C(C)1 |
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 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 1.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 1.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 1.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 1.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 2.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 2.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 2.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -0.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 1.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 2.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 -1.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 -1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 -0.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 -0.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 0.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5206 -0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6942 0.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7945 -2.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 -2.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4955 -0.4831 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
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
3 18 1 0 0 0 0
1 19 1 0 0 0 0
15 20 1 0 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 1 0 0 0
26 21 1 1 0 0 0
25 27 1 0 0 0 0
23 28 1 0 0 0 0
22 29 1 0 0 0 0
21 30 1 0 0 0 0
8 27 1 0 0 0 0
26 31 1 0 0 0 0
S SKP 8
ID FL5FAAGS0005
KNApSAcK_ID C00005140
NAME Afzelin
CAS_RN 482-39-3
FORMULA C21H20O10
EXACTMASS 432.10564686
AVERAGEMASS 432.37749999999994
SMILES C(C(=O)3)(=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)OC(O1)C(O)C(O)C(O)C(C)1
M END
