Mol:FL63ACGS0010
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 |
| − | -1.1947 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1947 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1947 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1947 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6767 -0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6767 -0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1587 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1587 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1587 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1587 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6767 0.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6767 0.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3593 -0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3593 -0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8773 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8773 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8773 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8773 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3593 0.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3593 0.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3953 0.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3953 0.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9176 0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9176 0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4399 0.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4399 0.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4399 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4399 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9176 1.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9176 1.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3953 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3953 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1872 1.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1872 1.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6734 -1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6734 -1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3022 -1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3022 -1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7677 -1.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7677 -1.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2520 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2520 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6267 -1.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6267 -1.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0943 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0943 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1872 -1.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1872 -1.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8808 -1.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8808 -1.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4614 -2.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4614 -2.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6767 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6767 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7127 0.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7127 0.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3953 -0.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3953 -0.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9176 2.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9176 2.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1984 -1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1984 -1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9952 -0.9297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9952 -0.9297 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 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 17 14 1 0 0 0 0 | + | 17 14 1 0 0 0 0 |
| − | 18 19 1 1 0 0 0 | + | 18 19 1 1 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 21 20 1 1 0 0 0 | + | 21 20 1 1 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 18 24 1 0 0 0 0 | + | 18 24 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 3 27 1 0 0 0 0 | + | 3 27 1 0 0 0 0 |
| − | 27 21 1 0 0 0 0 | + | 27 21 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 8 29 1 1 0 0 0 | + | 8 29 1 1 0 0 0 |
| − | 15 30 1 0 0 0 0 | + | 15 30 1 0 0 0 0 |
| − | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 34 -7.2552 7.1757 | + | M SBV 1 34 -7.2552 7.1757 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACGS0010 | + | ID FL63ACGS0010 |
| − | KNApSAcK_ID C00008846 | + | KNApSAcK_ID C00008846 |
| − | NAME Catechin 5-O-beta-D-glucopyranoside | + | NAME Catechin 5-O-beta-D-glucopyranoside |
| − | CAS_RN 88126-53-8 | + | CAS_RN 88126-53-8 |
| − | FORMULA C21H24O11 | + | FORMULA C21H24O11 |
| − | EXACTMASS 452.13186161 | + | EXACTMASS 452.13186161 |
| − | AVERAGEMASS 452.40866 | + | AVERAGEMASS 452.40866 |
| − | SMILES C(C1Oc(c4)c(c(cc(O)4)2)CC(C(c(c3)cc(c(O)c3)O)O2)O)(O)C(O)C(O)C(O1)CO | + | SMILES C(C1Oc(c4)c(c(cc(O)4)2)CC(C(c(c3)cc(c(O)c3)O)O2)O)(O)C(O)C(O)C(O1)CO |
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
-1.1947 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6767 -0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6767 0.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3593 -0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8773 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8773 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3593 0.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3953 0.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4399 0.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4399 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 1.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3953 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1872 1.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6734 -1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3022 -1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7677 -1.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2520 -1.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -1.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1872 -1.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8808 -1.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4614 -2.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6767 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7127 0.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3953 -0.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 2.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1984 -1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9952 -0.9297 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
9 11 1 6 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
17 14 1 0 0 0 0
18 19 1 1 0 0 0
19 20 1 1 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 18 1 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
3 27 1 0 0 0 0
27 21 1 0 0 0 0
1 28 1 0 0 0 0
8 29 1 1 0 0 0
15 30 1 0 0 0 0
23 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 ^CH2OH
M SBV 1 34 -7.2552 7.1757
S SKP 8
ID FL63ACGS0010
KNApSAcK_ID C00008846
NAME Catechin 5-O-beta-D-glucopyranoside
CAS_RN 88126-53-8
FORMULA C21H24O11
EXACTMASS 452.13186161
AVERAGEMASS 452.40866
SMILES C(C1Oc(c4)c(c(cc(O)4)2)CC(C(c(c3)cc(c(O)c3)O)O2)O)(O)C(O)C(O)C(O1)CO
M END
