Mol:FL5FFCGS0022
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 39 42 0 0 0 0 0 0 0 0999 V2000 | + | 39 42 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.3676 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3676 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3676 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3676 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1887 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1887 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7450 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7450 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7450 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7450 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1887 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1887 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3013 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3013 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8576 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8576 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8576 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8576 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3013 -0.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3013 -0.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3013 -1.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3013 -1.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5581 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5581 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1251 -0.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1251 -0.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6921 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6921 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6921 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6921 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1251 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1251 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5581 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5581 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1887 -2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1887 -2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6921 0.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6921 0.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8625 -0.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8625 -0.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4209 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4209 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5851 -0.1646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5851 -0.1646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0695 -0.8453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0695 -0.8453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3270 -0.5565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3270 -0.5565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6105 -0.5488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6105 -0.5488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1311 -0.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1311 -0.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7807 -0.3709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.7807 -0.3709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.0488 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0488 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2989 -0.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2989 -0.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8733 -0.8844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8733 -0.8844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9015 -1.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9015 -1.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0653 0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0653 0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7972 1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7972 1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0750 1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0750 1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9565 2.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9565 2.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4085 1.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4085 1.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8498 2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8498 2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4668 0.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4668 0.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9034 1.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9034 1.3404 0.0000 C 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 |
| − | 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 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
| − | 20 1 1 0 0 0 0 | + | 20 1 1 0 0 0 0 |
| − | 21 8 1 0 0 0 0 | + | 21 8 1 0 0 0 0 |
| − | 4 3 1 0 0 0 0 | + | 4 3 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 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
| − | 32 28 1 0 0 0 0 | + | 32 28 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
| − | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
| − | 16 36 1 0 0 0 0 | + | 16 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 6 38 1 0 0 0 0 | + | 6 38 1 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 38 39 | + | M SAL 2 2 38 39 |
| − | M SBL 2 1 41 | + | M SBL 2 1 41 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 41 0.4668 0.4408 | + | M SVB 2 41 0.4668 0.4408 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 36 37 | + | M SAL 1 2 36 37 |
| − | M SBL 1 1 39 | + | M SBL 1 1 39 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 39 3.4085 1.5496 | + | M SVB 1 39 3.4085 1.5496 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFCGS0022 | + | ID FL5FFCGS0022 |
| − | KNApSAcK_ID C00006036 | + | KNApSAcK_ID C00006036 |
| − | NAME Limocitrin 7-(6''-acetylglucoside) | + | NAME Limocitrin 7-(6''-acetylglucoside) |
| − | CAS_RN 97744-93-9 | + | CAS_RN 97744-93-9 |
| − | FORMULA C25H26O14 | + | FORMULA C25H26O14 |
| − | EXACTMASS 550.13225554 | + | EXACTMASS 550.13225554 |
| − | AVERAGEMASS 550.4655399999999 | + | AVERAGEMASS 550.4655399999999 |
| − | SMILES O(c31)C(c(c4)cc(c(c4)O)OC)=C(O)C(=O)c1c(cc(c3OC)O[C@@H]([C@H]2O)OC([C@@H]([C@@H]2O)O)COC(C)=O)O | + | SMILES O(c31)C(c(c4)cc(c(c4)O)OC)=C(O)C(=O)c1c(cc(c3OC)O[C@@H]([C@H]2O)OC([C@@H]([C@@H]2O)O)COC(C)=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/
39 42 0 0 0 0 0 0 0 0999 V2000
-0.3676 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1887 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1887 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 -0.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 -1.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5581 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1251 -0.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1251 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5581 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1887 -2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 0.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 -0.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5851 -0.1646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0695 -0.8453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3270 -0.5565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6105 -0.5488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1311 -0.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7807 -0.3709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.0488 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2989 -0.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8733 -0.8844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 -1.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 0.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7972 1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0750 1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 2.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4085 1.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8498 2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 0.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9034 1.3404 0.0000 C 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
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
9 12 1 0 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
3 18 1 0 0 0 0
19 15 1 0 0 0 0
20 1 1 0 0 0 0
21 8 1 0 0 0 0
4 3 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
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
32 28 1 0 0 0 0
25 20 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
16 36 1 0 0 0 0
36 37 1 0 0 0 0
6 38 1 0 0 0 0
38 39 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 38 39
M SBL 2 1 41
M SMT 2 OCH3
M SVB 2 41 0.4668 0.4408
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 36 37
M SBL 1 1 39
M SMT 1 OCH3
M SVB 1 39 3.4085 1.5496
S SKP 8
ID FL5FFCGS0022
KNApSAcK_ID C00006036
NAME Limocitrin 7-(6''-acetylglucoside)
CAS_RN 97744-93-9
FORMULA C25H26O14
EXACTMASS 550.13225554
AVERAGEMASS 550.4655399999999
SMILES O(c31)C(c(c4)cc(c(c4)O)OC)=C(O)C(=O)c1c(cc(c3OC)O[C@@H]([C@H]2O)OC([C@@H]([C@@H]2O)O)COC(C)=O)O
M END
