Mol:FL3FABCS0010
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 41 45 0 0 0 0 0 0 0 0999 V2000 | + | 41 45 0 0 0 0 0 0 0 0999 V2000 |
| − | 2.4315 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4315 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7170 1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7170 1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0025 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0025 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0025 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0025 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7170 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7170 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4315 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4315 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2881 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2881 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4264 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4264 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4264 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4264 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2881 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2881 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0721 1.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0721 1.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2881 -1.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2881 -1.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7170 -1.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7170 -1.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2132 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2132 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9277 0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9277 0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6422 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6422 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6422 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6422 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9277 2.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9277 2.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2132 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2132 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2574 2.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2574 2.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9834 -1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9834 -1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2306 -1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2306 -1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7054 -0.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7054 -0.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9291 -0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9291 -0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6818 -0.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6818 -0.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2071 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2071 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9381 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9381 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5077 -0.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5077 -0.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2944 -1.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2944 -1.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7521 -1.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7521 -1.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8662 -1.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8662 -1.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.9153 2.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.9153 2.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.4374 -1.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.4374 -1.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.4374 -2.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.4374 -2.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2533 -2.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2533 -2.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.4212 -1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.4212 -1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8855 -1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8855 -1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.8026 -1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.8026 -1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2533 -1.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2533 -1.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8434 -1.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8434 -1.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.9153 -0.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.9153 -0.8785 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 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 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 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 0 0 0 0 |
| − | 10 12 1 0 0 0 0 | + | 10 12 1 0 0 0 0 |
| − | 5 13 2 0 0 0 0 | + | 5 13 2 0 0 0 0 |
| − | 1 14 1 0 0 0 0 | + | 1 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 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 19 14 1 0 0 0 0 | + | 19 14 1 0 0 0 0 |
| − | 17 20 1 0 0 0 0 | + | 17 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 21 29 1 0 0 0 0 | + | 21 29 1 0 0 0 0 |
| − | 22 30 1 0 0 0 0 | + | 22 30 1 0 0 0 0 |
| − | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
| − | 24 9 1 0 0 0 0 | + | 24 9 1 0 0 0 0 |
| − | 20 32 1 0 0 0 0 | + | 20 32 1 0 0 0 0 |
| − | 39 33 1 1 0 0 0 | + | 39 33 1 1 0 0 0 |
| − | 38 33 1 1 0 0 0 | + | 38 33 1 1 0 0 0 |
| − | 37 39 1 1 0 0 0 | + | 37 39 1 1 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 39 35 1 0 0 0 0 | + | 39 35 1 0 0 0 0 |
| − | 40 37 1 0 0 0 0 | + | 40 37 1 0 0 0 0 |
| − | 36 41 1 0 0 0 0 | + | 36 41 1 0 0 0 0 |
| − | 38 40 1 0 0 0 0 | + | 38 40 1 0 0 0 0 |
| − | 33 36 1 0 0 0 0 | + | 33 36 1 0 0 0 0 |
| − | 37 28 1 0 0 0 0 | + | 37 28 1 0 0 0 0 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FABCS0010 | + | ID FL3FABCS0010 |
| − | FORMULA C27H30O14 | + | FORMULA C27H30O14 |
| − | EXACTMASS 578.163555668 | + | EXACTMASS 578.163555668 |
| − | AVERAGEMASS 578.5187000000001 | + | AVERAGEMASS 578.5187000000001 |
| − | SMILES c(c5OC)cc(cc5)C(O1)=CC(c(c2O)c(cc(c(C(O3)C(C(O)C(O)C(COC(C4O)OCC4(CO)O)3)O)2)O)1)=O | + | SMILES c(c5OC)cc(cc5)C(O1)=CC(c(c2O)c(cc(c(C(O3)C(C(O)C(O)C(COC(C4O)OCC4(CO)O)3)O)2)O)1)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
41 45 0 0 0 0 0 0 0 0999 V2000
2.4315 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0025 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0025 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 1.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 -1.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 -1.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6422 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6422 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 2.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2574 2.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9834 -1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2306 -1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7054 -0.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9291 -0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6818 -0.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2071 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5077 -0.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -1.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7521 -1.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8662 -1.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9153 2.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4374 -1.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4374 -2.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2533 -2.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4212 -1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8855 -1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8026 -1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2533 -1.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8434 -1.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9153 -0.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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 1 0 0 0 0
6 1 2 0 0 0 0
3 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 4 1 0 0 0 0
8 11 1 0 0 0 0
10 12 1 0 0 0 0
5 13 2 0 0 0 0
1 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 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
17 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
24 9 1 0 0 0 0
20 32 1 0 0 0 0
39 33 1 1 0 0 0
38 33 1 1 0 0 0
37 39 1 1 0 0 0
33 34 1 0 0 0 0
39 35 1 0 0 0 0
40 37 1 0 0 0 0
36 41 1 0 0 0 0
38 40 1 0 0 0 0
33 36 1 0 0 0 0
37 28 1 0 0 0 0
S SKP 5
ID FL3FABCS0010
FORMULA C27H30O14
EXACTMASS 578.163555668
AVERAGEMASS 578.5187000000001
SMILES c(c5OC)cc(cc5)C(O1)=CC(c(c2O)c(cc(c(C(O3)C(C(O)C(O)C(COC(C4O)OCC4(CO)O)3)O)2)O)1)=O
M END
