Mol:FL5FAAGL0069
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 43 47 0 0 0 0 0 0 0 0999 V2000 | + | 43 47 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.0074 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0074 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0074 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0074 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4511 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4511 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8948 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8948 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8948 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8948 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4511 2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4511 2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3385 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3385 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7822 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7822 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7822 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7822 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3385 2.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3385 2.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3385 0.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3385 0.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2261 2.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2261 2.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3409 1.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3409 1.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9078 2.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9078 2.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9078 2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9078 2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3409 3.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3409 3.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2261 2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2261 2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1341 0.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1341 0.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9113 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9113 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5237 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5237 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2691 0.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2691 0.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0191 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0191 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4068 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4068 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6613 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6613 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1842 1.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1842 1.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9302 1.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9302 1.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8931 1.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8931 1.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4746 3.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4746 3.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4511 0.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4511 0.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6183 2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6183 2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6481 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6481 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9936 -0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9936 -0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9532 -0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9532 -0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6183 -0.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6183 -0.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3345 -1.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3345 -1.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3345 -1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3345 -1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7029 -2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7029 -2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1394 -1.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1394 -1.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5758 -2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5758 -2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5758 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5758 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1394 -3.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1394 -3.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7029 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7029 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0126 -3.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0126 -3.2502 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 |
| − | 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 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 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 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
| − | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
| − | 20 18 1 0 0 0 0 | + | 20 18 1 0 0 0 0 |
| − | 18 8 1 0 0 0 0 | + | 18 8 1 0 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 15 28 1 0 0 0 0 | + | 15 28 1 0 0 0 0 |
| − | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
| − | 1 30 1 0 0 0 0 | + | 1 30 1 0 0 0 0 |
| − | 22 31 1 0 0 0 0 | + | 22 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 |
| − | 35 36 2 0 0 0 0 | + | 35 36 2 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 39 40 2 0 0 0 0 | + | 39 40 2 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 41 42 2 0 0 0 0 | + | 41 42 2 0 0 0 0 |
| − | 42 37 1 0 0 0 0 | + | 42 37 1 0 0 0 0 |
| − | 40 43 1 0 0 0 0 | + | 40 43 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGL0069 | + | ID FL5FAAGL0069 |
| − | KNApSAcK_ID C00005851 | + | KNApSAcK_ID C00005851 |
| − | NAME Tiliroside | + | NAME Tiliroside |
| − | CAS_RN 20316-62-5 | + | CAS_RN 20316-62-5 |
| − | FORMULA C30H26O13 | + | FORMULA C30H26O13 |
| − | EXACTMASS 594.137340918 | + | EXACTMASS 594.137340918 |
| − | AVERAGEMASS 594.51964 | + | AVERAGEMASS 594.51964 |
| − | SMILES C(c(c5)ccc(O)c5)=CC(=O)OCC(O1)C(O)C(O)C(O)C(OC(=C2c(c4)ccc(c4)O)C(c(c(O)3)c(cc(O)c3)O2)=O)1 | + | SMILES C(c(c5)ccc(O)c5)=CC(=O)OCC(O1)C(O)C(O)C(O)C(OC(=C2c(c4)ccc(c4)O)C(c(c(O)3)c(cc(O)c3)O2)=O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-3.0074 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8948 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8948 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3385 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7822 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7822 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3385 2.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3385 0.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2261 2.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3409 1.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9078 2.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9078 2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3409 3.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2261 2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 0.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9113 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5237 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 0.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0191 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6613 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 1.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 1.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 1.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4746 3.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 0.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6183 2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6481 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9936 -0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 -0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6183 -0.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3345 -1.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3345 -1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7029 -2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1394 -1.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 -2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1394 -3.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7029 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0126 -3.2502 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
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
19 20 1 0 0 0 0
20 21 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
20 18 1 0 0 0 0
18 8 1 0 0 0 0
22 21 1 1 0 0 0
15 28 1 0 0 0 0
3 29 1 0 0 0 0
1 30 1 0 0 0 0
22 31 1 0 0 0 0
31 32 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
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 37 1 0 0 0 0
40 43 1 0 0 0 0
S SKP 8
ID FL5FAAGL0069
KNApSAcK_ID C00005851
NAME Tiliroside
CAS_RN 20316-62-5
FORMULA C30H26O13
EXACTMASS 594.137340918
AVERAGEMASS 594.51964
SMILES C(c(c5)ccc(O)c5)=CC(=O)OCC(O1)C(O)C(O)C(O)C(OC(=C2c(c4)ccc(c4)O)C(c(c(O)3)c(cc(O)c3)O2)=O)1
M END
