Mol:FL1A1CGS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 42 46 0 0 0 0 0 0 0 0999 V2000 | + | 42 46 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.1938 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1938 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1938 -0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1938 -0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7130 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7130 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2322 -0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2322 -0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2322 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2322 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7130 -1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7130 -1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3764 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3764 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7288 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7288 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3764 -0.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3764 -0.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7514 -0.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7514 -0.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1705 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1705 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0544 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0544 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3547 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3547 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9553 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9553 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2555 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2555 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9553 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9553 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3547 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3547 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8550 -1.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8550 -1.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5207 -2.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5207 -2.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7048 -0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7048 -0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3336 -1.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3336 -1.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7991 -1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7991 -1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2833 -1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2833 -1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6581 -0.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6581 -0.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1257 -0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1257 -0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2186 -1.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2186 -1.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9122 -1.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9122 -1.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4928 -1.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4928 -1.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2550 -0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2550 -0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3446 0.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3446 0.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0907 1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0907 1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6997 1.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6997 1.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9735 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9735 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9735 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9735 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3645 0.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3645 0.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0907 1.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0907 1.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7634 2.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7634 2.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5310 1.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5310 1.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5242 -0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5242 -0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7273 -0.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7273 -0.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5041 1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5041 1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2186 1.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2186 1.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 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 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 1 7 1 0 0 0 0 | + | 1 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 2 1 0 0 0 0 | + | 9 2 1 0 0 0 0 |
| − | 4 10 1 0 0 0 0 | + | 4 10 1 0 0 0 0 |
| − | 8 11 2 0 0 0 0 | + | 8 11 2 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 7 19 2 0 0 0 0 | + | 7 19 2 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 10 1 0 0 0 0 | + | 23 10 1 0 0 0 0 |
| − | 16 29 1 0 0 0 0 | + | 16 29 1 0 0 0 0 |
| − | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
| − | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
| − | 34 33 1 1 0 0 0 | + | 34 33 1 1 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 31 1 0 0 0 0 | + | 36 31 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 |
| − | 30 33 1 0 0 0 0 | + | 30 33 1 0 0 0 0 |
| − | 29 34 1 0 0 0 0 | + | 29 34 1 0 0 0 0 |
| − | 25 39 1 0 0 0 0 | + | 25 39 1 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 36 41 1 0 0 0 0 | + | 36 41 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 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 43 | + | M SBL 1 1 43 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 43 -7.1675 4.8676 | + | M SBV 1 43 -7.1675 4.8676 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 41 42 | + | M SAL 2 2 41 42 |
| − | M SBL 2 1 45 | + | M SBL 2 1 45 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SBV 2 45 -6.3556 4.4934 | + | M SBV 2 45 -6.3556 4.4934 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1A1CGS0002 | + | ID FL1A1CGS0002 |
| − | KNApSAcK_ID C00008044 | + | KNApSAcK_ID C00008044 |
| − | NAME Palasitrin | + | NAME Palasitrin |
| − | CAS_RN 494-49-5 | + | CAS_RN 494-49-5 |
| − | FORMULA C27H30O15 | + | FORMULA C27H30O15 |
| − | EXACTMASS 594.15847029 | + | EXACTMASS 594.15847029 |
| − | AVERAGEMASS 594.5181 | + | AVERAGEMASS 594.5181 |
| − | SMILES C(O5)(C(C(C(O)C5CO)O)O)Oc(c1)c(O)ccc1C=c(o4)c(c(c43)ccc(c3)OC(O2)C(O)C(O)C(O)C2CO)=O | + | SMILES C(O5)(C(C(C(O)C5CO)O)O)Oc(c1)c(O)ccc1C=c(o4)c(c(c43)ccc(c3)OC(O2)C(O)C(O)C(O)C2CO)=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/
42 46 0 0 0 0 0 0 0 0999 V2000
-0.1938 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 -0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7130 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 -0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7130 -1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7288 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 -0.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7514 -0.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0544 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2555 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 -1.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 -2.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 -0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3336 -1.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7991 -1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2833 -1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6581 -0.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 -0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2186 -1.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9122 -1.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4928 -1.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2550 -0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3446 0.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0907 1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 1.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 0.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0907 1.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7634 2.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5310 1.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5242 -0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7273 -0.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2186 1.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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 2 0 0 0 0
6 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
4 10 1 0 0 0 0
8 11 2 0 0 0 0
11 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
15 18 1 0 0 0 0
7 19 2 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 10 1 0 0 0 0
16 29 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
30 33 1 0 0 0 0
29 34 1 0 0 0 0
25 39 1 0 0 0 0
39 40 1 0 0 0 0
36 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 39 40
M SBL 1 1 43
M SMT 1 ^CH2OH
M SBV 1 43 -7.1675 4.8676
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 45
M SMT 2 CH2OH
M SBV 2 45 -6.3556 4.4934
S SKP 8
ID FL1A1CGS0002
KNApSAcK_ID C00008044
NAME Palasitrin
CAS_RN 494-49-5
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES C(O5)(C(C(C(O)C5CO)O)O)Oc(c1)c(O)ccc1C=c(o4)c(c(c43)ccc(c3)OC(O2)C(O)C(O)C(O)C2CO)=O
M END
