Mol:FL4DFAGS0001
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 |
| − | -1.2419 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2419 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7210 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7210 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2001 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2001 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2001 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2001 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7210 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7210 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2419 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2419 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3208 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3208 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8416 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8416 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8416 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8416 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3208 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3208 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3208 -1.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3208 -1.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4213 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4213 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9501 -0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9501 -0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4788 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4788 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4788 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4788 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9501 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9501 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4213 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4213 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7751 -0.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7751 -0.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3099 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3099 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0075 0.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0075 0.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7210 -2.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7210 -2.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6008 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6008 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5299 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5299 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0044 0.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0044 0.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5877 0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5877 0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7149 1.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7149 1.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2441 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2441 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0000 1.6293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0000 1.6293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0075 1.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0075 1.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9968 0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9968 0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7210 0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7210 0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1676 2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1676 2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4531 1.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4531 1.6607 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 |
| − | 3 7 1 0 0 0 0 | + | 3 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 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 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 |
| − | 6 18 1 0 0 0 0 | + | 6 18 1 0 0 0 0 |
| − | 8 19 1 1 0 0 0 | + | 8 19 1 1 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 2 21 1 0 0 0 0 | + | 2 21 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 5 31 1 0 0 0 0 | + | 5 31 1 0 0 0 0 |
| − | 31 25 1 0 0 0 0 | + | 31 25 1 0 0 0 0 |
| − | 27 32 1 0 0 0 0 | + | 27 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 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 35 -7.4164 3.9187 | + | M SBV 1 35 -7.4164 3.9187 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DFAGS0001 | + | ID FL4DFAGS0001 |
| − | KNApSAcK_ID C00008689 | + | KNApSAcK_ID C00008689 |
| − | NAME Callunin | + | NAME Callunin |
| − | CAS_RN 83905-64-0 | + | CAS_RN 83905-64-0 |
| − | FORMULA C21H22O12 | + | FORMULA C21H22O12 |
| − | EXACTMASS 466.111126168 | + | EXACTMASS 466.111126168 |
| − | AVERAGEMASS 466.39218 | + | AVERAGEMASS 466.39218 |
| − | SMILES c(O)(c4)c(c(c(c4O)3)OC(C(C3=O)O)c(c2)ccc(O)c2)OC(C(O)1)OC(CO)C(O)C1O | + | SMILES c(O)(c4)c(c(c(c4O)3)OC(C(C3=O)O)c(c2)ccc(O)c2)OC(C(O)1)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/
33 36 0 0 0 0 0 0 0 0999 V2000
-1.2419 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3208 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3208 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3208 -1.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9501 -0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4788 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4788 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9501 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7751 -0.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0075 0.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 -2.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6008 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5299 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0044 0.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5877 0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7149 1.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2441 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 1.6293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0075 1.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9968 0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1676 2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 1.6607 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
3 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 4 1 0 0 0 0
7 11 2 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
6 18 1 0 0 0 0
8 19 1 1 0 0 0
15 20 1 0 0 0 0
2 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
5 31 1 0 0 0 0
31 25 1 0 0 0 0
27 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 CH2OH
M SBV 1 35 -7.4164 3.9187
S SKP 8
ID FL4DFAGS0001
KNApSAcK_ID C00008689
NAME Callunin
CAS_RN 83905-64-0
FORMULA C21H22O12
EXACTMASS 466.111126168
AVERAGEMASS 466.39218
SMILES c(O)(c4)c(c(c(c4O)3)OC(C(C3=O)O)c(c2)ccc(O)c2)OC(C(O)1)OC(CO)C(O)C1O
M END
