Mol:FL63ACCS0004
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 |
| − | -2.0227 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0227 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0227 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0227 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4664 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4664 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9101 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9101 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9101 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9101 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4664 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4664 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3538 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3538 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2025 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2025 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2025 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2025 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3538 -0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3538 -0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5788 -0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5788 -0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4664 -2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4664 -2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8205 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8205 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4067 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4067 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9929 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9929 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9929 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9929 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4067 0.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4067 0.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8205 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8205 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5788 0.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5788 0.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1179 1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1179 1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7234 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7234 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4665 0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4665 0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4597 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4597 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9963 0.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9963 0.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3014 1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3014 1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2845 2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2845 2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7583 2.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7583 2.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1020 0.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1020 0.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4067 1.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4067 1.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6046 -1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6046 -1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7957 1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7957 1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0812 0.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0812 0.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 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 |
| − | 3 12 1 0 0 0 0 | + | 3 12 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 9 13 1 6 0 0 0 | + | 9 13 1 6 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 6 23 1 0 0 0 0 | + | 6 23 1 0 0 0 0 |
| − | 17 29 1 0 0 0 0 | + | 17 29 1 0 0 0 0 |
| − | 8 30 1 1 0 0 0 | + | 8 30 1 1 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 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 -7.1641 5.7675 | + | M SBV 1 34 -7.1641 5.7675 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACCS0004 | + | ID FL63ACCS0004 |
| − | KNApSAcK_ID C00006359 | + | KNApSAcK_ID C00006359 |
| − | NAME 8-C-Glucopyranosylcatechin | + | NAME 8-C-Glucopyranosylcatechin |
| − | CAS_RN 105371-26-4 | + | CAS_RN 105371-26-4 |
| − | FORMULA C21H24O11 | + | FORMULA C21H24O11 |
| − | EXACTMASS 452.13186161 | + | EXACTMASS 452.13186161 |
| − | AVERAGEMASS 452.40866 | + | AVERAGEMASS 452.40866 |
| − | SMILES C(C(O)1)(c(c2O)c(O3)c(CC(O)C(c(c4)cc(c(O)c4)O)3)c(O)c2)OC(CO)C(O)C1O | + | SMILES C(C(O)1)(c(c2O)c(O3)c(CC(O)C(c(c4)cc(c(O)c4)O)3)c(O)c2)OC(CO)C(O)C1O |
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
-2.0227 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0227 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3538 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3538 -0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5788 -0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 -2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 0.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5788 0.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7234 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 0.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2845 2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7583 2.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1020 0.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 1.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6046 -1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 0.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 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
3 12 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 6 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
6 23 1 0 0 0 0
17 29 1 0 0 0 0
8 30 1 1 0 0 0
25 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 -7.1641 5.7675
S SKP 8
ID FL63ACCS0004
KNApSAcK_ID C00006359
NAME 8-C-Glucopyranosylcatechin
CAS_RN 105371-26-4
FORMULA C21H24O11
EXACTMASS 452.13186161
AVERAGEMASS 452.40866
SMILES C(C(O)1)(c(c2O)c(O3)c(CC(O)C(c(c4)cc(c(O)c4)O)3)c(O)c2)OC(CO)C(O)C1O
M END
