Mol:FL63AGNN0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 37 0 0 0 0 0 0 0 0999 V2000 | + | 34 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.9852 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9852 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9852 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9852 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4467 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4467 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9082 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9082 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9082 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9082 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4467 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4467 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3696 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3696 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8311 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8311 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8311 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8311 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3696 1.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3696 1.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5234 1.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5234 1.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3516 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3516 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1931 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1931 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7379 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7379 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7379 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7379 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1931 1.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1931 1.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3516 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3516 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1931 2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1931 2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4092 -0.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4092 -0.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2820 1.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2820 1.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4092 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4092 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1121 -1.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1121 -1.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4467 -0.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4467 -0.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2934 -1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2934 -1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2820 0.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2820 0.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7371 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7371 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7371 -2.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7371 -2.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3326 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3326 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9281 -2.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9281 -2.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9281 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9281 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3326 -1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3326 -1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9947 -1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9947 -1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5234 -2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5234 -2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5234 -1.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5234 -1.2166 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 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 |
| − | 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 |
| − | 14 25 1 0 0 0 0 | + | 14 25 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 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 31 2 0 0 0 0 | + | 30 31 2 0 0 0 0 |
| − | 31 26 1 0 0 0 0 | + | 31 26 1 0 0 0 0 |
| − | 24 32 2 0 0 0 0 | + | 24 32 2 0 0 0 0 |
| − | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
| − | 29 33 1 0 0 0 0 | + | 29 33 1 0 0 0 0 |
| − | 30 34 1 0 0 0 0 | + | 30 34 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63AGNN0003 | + | ID FL63AGNN0003 |
| − | KNApSAcK_ID C00008906 | + | KNApSAcK_ID C00008906 |
| − | NAME Epigallocatechin 3-O-caffeate | + | NAME Epigallocatechin 3-O-caffeate |
| − | CAS_RN 122412-14-0 | + | CAS_RN 122412-14-0 |
| − | FORMULA C24H20O10 | + | FORMULA C24H20O10 |
| − | EXACTMASS 468.10564686 | + | EXACTMASS 468.10564686 |
| − | AVERAGEMASS 468.40959999999995 | + | AVERAGEMASS 468.40959999999995 |
| − | SMILES O=C(C=Cc(c4)cc(O)c(c4)O)OC(C2)C(c(c3)cc(c(c(O)3)O)O)Oc(c21)cc(cc(O)1)O | + | SMILES O=C(C=Cc(c4)cc(O)c(c4)O)OC(C2)C(c(c3)cc(c(c(O)3)O)O)Oc(c21)cc(cc(O)1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-2.9852 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3696 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3696 1.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5234 1.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3516 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1931 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1931 1.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3516 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1931 2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4092 -0.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 1.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4092 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 -1.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 -0.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 -1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 0.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7371 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7371 -2.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3326 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9281 -2.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9281 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3326 -1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9947 -1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 -2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 -1.2166 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 6 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
14 25 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 30 1 0 0 0 0
30 31 2 0 0 0 0
31 26 1 0 0 0 0
24 32 2 0 0 0 0
26 32 1 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
S SKP 8
ID FL63AGNN0003
KNApSAcK_ID C00008906
NAME Epigallocatechin 3-O-caffeate
CAS_RN 122412-14-0
FORMULA C24H20O10
EXACTMASS 468.10564686
AVERAGEMASS 468.40959999999995
SMILES O=C(C=Cc(c4)cc(O)c(c4)O)OC(C2)C(c(c3)cc(c(c(O)3)O)O)Oc(c21)cc(cc(O)1)O
M END
