Mol:FL63ACNN0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 49 54 0 0 0 0 0 0 0 0999 V2000 | + | 49 54 0 0 0 0 0 0 0 0999 V2000 |
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| − | -2.8819 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8819 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3434 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3434 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3434 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3434 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -0.8444 -1.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8444 -1.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5473 -2.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5473 -2.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8819 -1.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8819 -1.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1419 -2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1419 -2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5595 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5595 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2597 -2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2597 -2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9599 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9599 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6601 -2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6601 -2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5595 -0.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5595 -0.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6601 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6601 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2210 -3.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2210 -3.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7820 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7820 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7820 -2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7820 -2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2210 -1.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2210 -1.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3429 -1.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3429 -1.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3429 -3.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3429 -3.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5595 -2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5595 -2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8819 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8819 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4164 1.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4164 1.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9509 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9509 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2718 1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2718 1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7271 1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7271 1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1824 1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1824 1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1824 2.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1824 2.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7271 2.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7271 2.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2718 2.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2718 2.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7271 3.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7271 3.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6382 2.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6382 2.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3429 1.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3429 1.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 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 |
| − | 1 11 1 0 0 0 0 | + | 1 11 1 0 0 0 0 |
| − | 9 12 1 6 0 0 0 | + | 9 12 1 6 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 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 8 19 1 1 0 0 0 | + | 8 19 1 1 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 3 23 1 0 0 0 0 | + | 3 23 1 0 0 0 0 |
| − | 21 24 1 0 0 0 0 | + | 21 24 1 0 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 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 28 30 2 0 0 0 0 | + | 28 30 2 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
| − | 34 28 1 0 0 0 0 | + | 34 28 1 0 0 0 0 |
| − | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
| − | 32 36 1 0 0 0 0 | + | 32 36 1 0 0 0 0 |
| − | 25 37 1 6 0 0 0 | + | 25 37 1 6 0 0 0 |
| − | 6 38 1 0 0 0 0 | + | 6 38 1 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 40 11 1 0 0 0 0 | + | 40 11 1 0 0 0 0 |
| − | 41 42 2 0 0 0 0 | + | 41 42 2 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 43 44 2 0 0 0 0 | + | 43 44 2 0 0 0 0 |
| − | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
| − | 45 46 2 0 0 0 0 | + | 45 46 2 0 0 0 0 |
| − | 46 41 1 0 0 0 0 | + | 46 41 1 0 0 0 0 |
| − | 45 47 1 0 0 0 0 | + | 45 47 1 0 0 0 0 |
| − | 44 48 1 0 0 0 0 | + | 44 48 1 0 0 0 0 |
| − | 38 41 1 6 0 0 0 | + | 38 41 1 6 0 0 0 |
| − | 40 49 2 0 0 0 0 | + | 40 49 2 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNN0002 | + | ID FL63ACNN0002 |
| − | KNApSAcK_ID C00008901 | + | KNApSAcK_ID C00008901 |
| − | NAME Phylloflavanine | + | NAME Phylloflavanine |
| − | CAS_RN 113296-20-1 | + | CAS_RN 113296-20-1 |
| − | FORMULA C35H32O13 | + | FORMULA C35H32O13 |
| − | EXACTMASS 660.18429111 | + | EXACTMASS 660.18429111 |
| − | AVERAGEMASS 660.62078 | + | AVERAGEMASS 660.62078 |
| − | SMILES [H]C(CC(=O)OC(C(c(c6)cc(O)c(O)c6)2)Cc(c5O)c(c(c(c5)3)C(c(c4)cc(O)c(O)c4)CC(=O)O3)O2)(O)CCc(c1)ccc(c1O)O | + | SMILES [H]C(CC(=O)OC(C(c(c6)cc(O)c(O)c6)2)Cc(c5O)c(c(c(c5)3)C(c(c4)cc(O)c(O)c4)CC(=O)O3)O2)(O)CCc(c1)ccc(c1O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
49 54 0 0 0 0 0 0 0 0999 V2000
-3.4204 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4204 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8819 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3434 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3434 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8819 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2663 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2663 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 0.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7868 0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2421 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3026 0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3026 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2421 1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7868 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2421 2.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8444 -0.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 1.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8444 -1.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5473 -2.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8819 -1.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1419 -2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5595 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 -2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9599 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6601 -2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5595 -0.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6601 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2210 -3.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7820 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7820 -2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2210 -1.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3429 -1.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3429 -3.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5595 -2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2718 2.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7271 3.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 2.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3429 1.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 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
1 11 1 0 0 0 0
9 12 1 6 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
16 18 1 0 0 0 0
8 19 1 1 0 0 0
15 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
3 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
25 29 1 0 0 0 0
28 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 28 1 0 0 0 0
33 35 1 0 0 0 0
32 36 1 0 0 0 0
25 37 1 6 0 0 0
6 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 11 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 41 1 0 0 0 0
45 47 1 0 0 0 0
44 48 1 0 0 0 0
38 41 1 6 0 0 0
40 49 2 0 0 0 0
S SKP 8
ID FL63ACNN0002
KNApSAcK_ID C00008901
NAME Phylloflavanine
CAS_RN 113296-20-1
FORMULA C35H32O13
EXACTMASS 660.18429111
AVERAGEMASS 660.62078
SMILES [H]C(CC(=O)OC(C(c(c6)cc(O)c(O)c6)2)Cc(c5O)c(c(c(c5)3)C(c(c4)cc(O)c(O)c4)CC(=O)O3)O2)(O)CCc(c1)ccc(c1O)O
M END
