Mol:FL631GNS0004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2456 1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2456 1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2456 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2456 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7070 0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7070 0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1685 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1685 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1685 1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1685 1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7070 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7070 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6300 0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6300 0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0915 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0915 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0915 1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0915 1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6300 1.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6300 1.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7838 1.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7838 1.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3881 1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3881 1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9328 1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9328 1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4775 1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4775 1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4775 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4775 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9328 2.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9328 2.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3881 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3881 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9328 2.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9328 2.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3304 -0.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3304 -0.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0217 2.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0217 2.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0217 1.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0217 1.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3304 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3304 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0923 -1.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0923 -1.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9966 -1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9966 -1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9966 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9966 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5925 -2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5925 -2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1884 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1884 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1884 -1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1884 -1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5925 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5925 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5925 -2.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5925 -2.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7838 -2.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7838 -2.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7838 -0.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7838 -0.8517 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 1 0 0 0 | + | 9 12 1 1 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 6 0 0 0 | + | 8 19 1 6 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 14 21 1 0 0 0 0 | + | 14 21 1 0 0 0 0 |
| − | 19 22 1 0 0 0 0 | + | 19 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 29 2 0 0 0 0 | + | 28 29 2 0 0 0 0 |
| − | 29 24 1 0 0 0 0 | + | 29 24 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 28 32 1 0 0 0 0 | + | 28 32 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL631GNS0004 | + | ID FL631GNS0004 |
| − | KNApSAcK_ID C00008895 | + | KNApSAcK_ID C00008895 |
| − | NAME ent-Robinetinidol 3-O-gallate | + | NAME ent-Robinetinidol 3-O-gallate |
| − | CAS_RN 17445-91-9 | + | CAS_RN 17445-91-9 |
| − | FORMULA C22H18O10 | + | FORMULA C22H18O10 |
| − | EXACTMASS 442.089996796 | + | EXACTMASS 442.089996796 |
| − | AVERAGEMASS 442.37232000000006 | + | AVERAGEMASS 442.37232000000006 |
| − | SMILES Oc(c(O)1)cc(C(=O)OC(C3c(c4)cc(O)c(O)c(O)4)Cc(c(O3)2)ccc(c2)O)cc(O)1 | + | SMILES Oc(c(O)1)cc(C(=O)OC(C3c(c4)cc(O)c(O)c(O)4)Cc(c(O3)2)ccc(c2)O)cc(O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-2.2456 1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2456 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7070 0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7070 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0915 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0915 1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 1.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7838 1.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 2.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 2.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 -0.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0217 2.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0217 1.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0923 -1.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9966 -1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9966 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 -2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1884 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1884 -1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 -2.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 -2.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 -0.8517 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 1 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 6 0 0 0
15 20 1 0 0 0 0
14 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 24 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
S SKP 8
ID FL631GNS0004
KNApSAcK_ID C00008895
NAME ent-Robinetinidol 3-O-gallate
CAS_RN 17445-91-9
FORMULA C22H18O10
EXACTMASS 442.089996796
AVERAGEMASS 442.37232000000006
SMILES Oc(c(O)1)cc(C(=O)OC(C3c(c4)cc(O)c(O)c(O)4)Cc(c(O3)2)ccc(c2)O)cc(O)1
M END
