Mol:FL7AAAGA0004
From Metabolomics.JP
(Difference between revisions)
| Line 97: | Line 97: | ||
M SMT 1 ^CH2OH | M SMT 1 ^CH2OH | ||
M SBV 1 45 -6.2971 4.3020 | M SBV 1 45 -6.2971 4.3020 | ||
| − | S SKP | + | S SKP 12 |
| − | + | </pre> | |
| − | + | ||
| − | + | ||
| − | + | ||
| + | |||
| + | |||
| + | |||
| + | |||
FORMULA C27H31O15 | FORMULA C27H31O15 | ||
EXACTMASS 595.166295322 | EXACTMASS 595.166295322 | ||
AVERAGEMASS 595.52604 | AVERAGEMASS 595.52604 | ||
| − | SMILES | + | SMILES O(C5CO)C(C(C(C5O)O)O)Oc(c4)c(c1)c(cc4O)[o+1]c(c(c3)ccc(O)c3)c(OC(O2)C(C(C(C2CO)O)O)O)1 |
| − | + | ||
</pre> | </pre> | ||
Revision as of 23:04, 8 March 2009
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
-1.7982 0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7982 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 -0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6856 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6856 0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1293 -0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1293 1.0107 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.9831 1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1170 1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1170 1.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9831 1.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6839 1.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3543 1.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 -0.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1829 -0.7839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 -0.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -0.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 -0.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0149 -0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5450 -0.1634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1481 0.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 0.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5173 -0.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9408 -0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4251 -1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6826 -1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9662 -1.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 -1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 -1.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 -1.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2572 -1.9926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5408 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8263 -0.6274 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 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
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
8 20 1 0 0 0 0
21 22 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 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
22 20 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 19 1 0 0 0 0
37 41 1 0 0 0 0
41 42 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 ^CH2OH
M SBV 1 45 -6.2971 4.3020
S SKP 12
FORMULA C27H31O15 EXACTMASS 595.166295322 AVERAGEMASS 595.52604 SMILES O(C5CO)C(C(C(C5O)O)O)Oc(c4)c(c1)c(cc4O)[o+1]c(c(c3)ccc(O)c3)c(OC(O2)C(C(C(C2CO)O)O)O)1 </pre>
