Mol:FL7AAAGL0007
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -3.5617 1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5617 1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5617 0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5617 0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8605 0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8605 0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1594 0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1594 0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1594 1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1594 1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8605 1.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8605 1.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4582 0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4582 0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7571 0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7571 0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7571 1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7571 1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4582 1.7647 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.4582 1.7647 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0563 1.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0563 1.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6582 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6582 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3728 1.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3728 1.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3728 2.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3728 2.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6582 3.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6582 3.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0563 2.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0563 2.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0871 3.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0871 3.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2624 1.7645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2624 1.7645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8605 -0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8605 -0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0938 0.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0938 0.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3776 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3776 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8891 -2.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8891 -2.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8286 -1.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8286 -1.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7738 -2.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7738 -2.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2624 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2624 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3229 -1.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3229 -1.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5336 -1.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5336 -1.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2704 0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2704 0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7818 -0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7818 -0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7214 0.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7214 0.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6666 -0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6666 -0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1552 0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1552 0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2157 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2157 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3850 0.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3850 0.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8385 1.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8385 1.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8821 0.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8821 0.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4606 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4606 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1026 -0.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1026 -0.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2812 -2.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2812 -2.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2367 -2.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2367 -2.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7738 -3.0022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7738 -3.0022 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 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 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 14 17 1 0 0 0 0 | + | 14 17 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 1 1 0 0 0 | + | 29 30 1 1 0 0 0 |
| − | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
| − | 32 31 1 1 0 0 0 | + | 32 31 1 1 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 28 1 0 0 0 0 | + | 33 28 1 0 0 0 0 |
| − | 28 34 1 0 0 0 0 | + | 28 34 1 0 0 0 0 |
| − | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
| − | 32 36 1 0 0 0 0 | + | 32 36 1 0 0 0 0 |
| − | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
| − | 25 38 1 0 0 0 0 | + | 25 38 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 22 39 1 0 0 0 0 | + | 22 39 1 0 0 0 0 |
| − | 23 40 1 0 0 0 0 | + | 23 40 1 0 0 0 0 |
| − | 24 41 1 0 0 0 0 | + | 24 41 1 0 0 0 0 |
| − | 29 20 1 0 0 0 0 | + | 29 20 1 0 0 0 0 |
| − | M CHG 1 10 1 | + | M CHG 1 10 1 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL7AAAGL0007 | + | ID FL7AAAGL0007 |
| − | FORMULA C27H31O14 | + | FORMULA C27H31O14 |
| − | EXACTMASS 579.1713807 | + | EXACTMASS 579.1713807 |
| − | AVERAGEMASS 579.52664 | + | AVERAGEMASS 579.52664 |
| − | SMILES O(C1C)C(OCC(O2)C(O)C(C(C2Oc(c4c(c5)ccc(O)c5)cc(c3[o+1]4)c(cc(c3)O)O)O)O)C(C(O)C(O)1)O | + | SMILES O(C1C)C(OCC(O2)C(O)C(C(C2Oc(c4c(c5)ccc(O)c5)cc(c3[o+1]4)c(cc(c3)O)O)O)O)C(C(O)C(O)1)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/
41 45 0 0 0 0 0 0 0 0999 V2000
-3.5617 1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5617 0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8605 0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8605 1.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4582 0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7571 0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7571 1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4582 1.7647 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.0563 1.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6582 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3728 1.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3728 2.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6582 3.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0563 2.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0871 3.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 1.7645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8605 -0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0938 0.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8891 -2.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8286 -1.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7738 -2.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 -1.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5336 -1.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7818 -0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 0.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6666 -0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1552 0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2157 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3850 0.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 1.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8821 0.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4606 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -0.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 -2.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 -2.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7738 -3.0022 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
28 29 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 28 1 0 0 0 0
28 34 1 0 0 0 0
33 35 1 0 0 0 0
32 36 1 0 0 0 0
31 37 1 0 0 0 0
25 38 1 0 0 0 0
37 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
29 20 1 0 0 0 0
M CHG 1 10 1
S SKP 5
ID FL7AAAGL0007
FORMULA C27H31O14
EXACTMASS 579.1713807
AVERAGEMASS 579.52664
SMILES O(C1C)C(OCC(O2)C(O)C(C(C2Oc(c4c(c5)ccc(O)c5)cc(c3[o+1]4)c(cc(c3)O)O)O)O)C(C(O)C(O)1)O
M END
