Mol:FL3FAACS0014
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 40 44 0 0 0 0 0 0 0 0999 V2000 | + | 40 44 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.2816 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2816 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2816 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2816 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5671 -1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5671 -1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1474 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1474 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1474 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1474 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5671 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5671 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8618 -1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8618 -1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5763 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5763 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5763 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5763 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8618 -0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8618 -0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8618 -2.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8618 -2.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9958 -0.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9958 -0.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2932 2.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2932 2.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0709 2.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0709 2.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7410 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7410 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7321 0.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7321 0.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1371 0.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1371 0.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5288 1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5288 1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3265 2.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3265 2.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0709 2.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0709 2.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2213 0.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2213 0.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5671 -2.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5671 -2.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3700 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3700 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1228 -0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1228 -0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8757 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8757 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8757 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8757 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1228 1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1228 1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3700 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3700 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6282 1.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6282 1.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9488 -1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9488 -1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4722 -2.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4722 -2.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7857 -2.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7857 -2.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1233 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1233 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6046 -1.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6046 -1.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2052 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2052 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5483 -2.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5483 -2.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1302 -2.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1302 -2.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3738 -2.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3738 -2.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6047 -1.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6047 -1.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6282 -1.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6282 -1.1742 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 2 0 0 0 0 | + | 8 9 2 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 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 1 12 1 0 0 0 0 | + | 1 12 1 0 0 0 0 |
| − | 13 14 1 1 0 0 0 | + | 13 14 1 1 0 0 0 |
| − | 14 15 1 1 0 0 0 | + | 14 15 1 1 0 0 0 |
| − | 16 15 1 1 0 0 0 | + | 16 15 1 1 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 6 16 1 0 0 0 0 | + | 6 16 1 0 0 0 0 |
| − | 3 22 1 0 0 0 0 | + | 3 22 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 2 0 0 0 0 | + | 25 26 2 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 23 9 1 0 0 0 0 | + | 23 9 1 0 0 0 0 |
| − | 26 29 1 0 0 0 0 | + | 26 29 1 0 0 0 0 |
| − | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
| − | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
| − | 33 32 1 1 0 0 0 | + | 33 32 1 1 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 30 1 0 0 0 0 | + | 35 30 1 0 0 0 0 |
| − | 30 36 1 0 0 0 0 | + | 30 36 1 0 0 0 0 |
| − | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
| − | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
| − | 33 2 1 0 0 0 0 | + | 33 2 1 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 35 39 1 0 0 0 0 | + | 35 39 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 39 40 | + | M SAL 1 2 39 40 |
| − | M SBL 1 1 44 | + | M SBL 1 1 44 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 44 0.3995 -0.3995 | + | M SBV 1 44 0.3995 -0.3995 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FAACS0014 | + | ID FL3FAACS0014 |
| − | FORMULA C26H28O14 | + | FORMULA C26H28O14 |
| − | EXACTMASS 564.147905604 | + | EXACTMASS 564.147905604 |
| − | AVERAGEMASS 564.49212 | + | AVERAGEMASS 564.49212 |
| − | SMILES C(C(C1O)OC(c(c4O)c(c(c3c4C(O5)C(O)C(O)C(O)C5)C(=O)C=C(O3)c(c2)ccc(O)c2)O)C(C1O)O)O | + | SMILES C(C(C1O)OC(c(c4O)c(c(c3c4C(O5)C(O)C(O)C(O)C5)C(=O)C=C(O3)c(c2)ccc(O)c2)O)C(C1O)O)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
40 44 0 0 0 0 0 0 0 0999 V2000
-1.2816 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2816 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5671 -1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1474 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1474 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5671 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 -1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 -0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 -2.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9958 -0.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2932 2.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 2.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7321 0.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 0.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5288 1.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3265 2.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 2.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2213 0.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5671 -2.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1228 -0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8757 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8757 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1228 1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6282 1.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9488 -1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4722 -2.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7857 -2.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6046 -1.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2052 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5483 -2.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1302 -2.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 -2.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 -1.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6282 -1.1742 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 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
1 12 1 0 0 0 0
13 14 1 1 0 0 0
14 15 1 1 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 13 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
6 16 1 0 0 0 0
3 22 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 23 1 0 0 0 0
23 9 1 0 0 0 0
26 29 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 2 1 0 0 0 0
39 40 1 0 0 0 0
35 39 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 44
M SMT 1 ^CH2OH
M SBV 1 44 0.3995 -0.3995
S SKP 5
ID FL3FAACS0014
FORMULA C26H28O14
EXACTMASS 564.147905604
AVERAGEMASS 564.49212
SMILES C(C(C1O)OC(c(c4O)c(c(c3c4C(O5)C(O)C(O)C(O)C5)C(=O)C=C(O3)c(c2)ccc(O)c2)O)C(C1O)O)O
M END
