Mol:FL63AGNS0016
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.6206 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6206 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6206 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6206 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0820 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0820 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5435 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5435 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5435 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5435 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0820 1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0820 1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0050 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0050 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4665 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4665 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4665 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4665 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0050 1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0050 1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1588 1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1588 1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0131 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0131 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5578 0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5578 0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1025 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1025 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1025 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1025 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5578 1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5578 1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0131 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0131 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5578 2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5578 2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0446 -0.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0446 -0.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6467 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6467 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0446 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0446 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7475 -1.5502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7475 -1.5502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0820 -0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0820 -0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6580 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6580 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6580 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6580 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2535 -2.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2535 -2.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8489 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8489 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8489 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8489 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2535 -1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2535 -1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4443 -2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4443 -2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6467 0.6954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6467 0.6954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4443 -1.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4443 -1.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1588 -1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1588 -1.6188 0.0000 C 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 |
| − | 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 |
| − | 27 30 1 0 0 0 0 | + | 27 30 1 0 0 0 0 |
| − | 14 31 1 0 0 0 0 | + | 14 31 1 0 0 0 0 |
| − | 28 32 1 0 0 0 0 | + | 28 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 35 -6.8061 6.8102 | + | M SBV 1 35 -6.8061 6.8102 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63AGNS0016 | + | ID FL63AGNS0016 |
| − | KNApSAcK_ID C00008903 | + | KNApSAcK_ID C00008903 |
| − | NAME Epigallocatechin 3-O-vanillate | + | NAME Epigallocatechin 3-O-vanillate |
| − | CAS_RN 173484-93-0 | + | CAS_RN 173484-93-0 |
| − | FORMULA C23H20O10 | + | FORMULA C23H20O10 |
| − | EXACTMASS 456.10564686 | + | EXACTMASS 456.10564686 |
| − | AVERAGEMASS 456.3989 | + | AVERAGEMASS 456.3989 |
| − | SMILES c(c4)(O)c(cc(c4)C(=O)OC(C1)C(c(c3)cc(O)c(O)c(O)3)Oc(c2)c1c(O)cc(O)2)OC | + | SMILES c(c4)(O)c(cc(c4)C(=O)OC(C1)C(c(c3)cc(O)c(O)c(O)3)Oc(c2)c1c(O)cc(O)2)OC |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-2.6206 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6206 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0820 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0820 1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0050 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0050 1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5578 0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1025 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1025 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5578 1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5578 2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0446 -0.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0446 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7475 -1.5502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0820 -0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 -2.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 -1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 -2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 0.6954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 -1.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1588 -1.6188 0.0000 C 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
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
27 30 1 0 0 0 0
14 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SBV 1 35 -6.8061 6.8102
S SKP 8
ID FL63AGNS0016
KNApSAcK_ID C00008903
NAME Epigallocatechin 3-O-vanillate
CAS_RN 173484-93-0
FORMULA C23H20O10
EXACTMASS 456.10564686
AVERAGEMASS 456.3989
SMILES c(c4)(O)c(cc(c4)C(=O)OC(C1)C(c(c3)cc(O)c(O)c(O)3)Oc(c2)c1c(O)cc(O)2)OC
M END
