Mol:FL5FAAGL0010
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 |
| − | -2.5074 1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5074 1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5074 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5074 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9511 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9511 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3948 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3948 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3948 1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3948 1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9511 2.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9511 2.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8385 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8385 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2822 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2822 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2822 1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2822 1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8385 2.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8385 2.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8385 0.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8385 0.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2739 2.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2739 2.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8408 1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8408 1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4078 2.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4078 2.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4078 2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4078 2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8408 3.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8408 3.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2739 2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2739 2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9511 0.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9511 0.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0635 2.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0635 2.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9746 3.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9746 3.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5515 0.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5515 0.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0429 -0.4428 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.0429 -0.4428 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.3715 -0.0551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.3715 -0.0551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.5845 -0.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5845 -0.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3715 -1.5506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.3715 -1.5506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.0429 -1.9383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.0429 -1.9383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.8299 -1.1928 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.8299 -1.1928 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.8338 0.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8338 0.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3615 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3615 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3787 -2.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3787 -2.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0144 -2.2399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 2.0144 -2.2399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 2.6426 -2.6026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.6426 -2.6026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.4433 -1.9051 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.4433 -1.9051 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.6426 -1.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6426 -1.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0144 -0.8406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.0144 -0.8406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.2137 -1.5381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.2137 -1.5381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.9840 -1.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9840 -1.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1758 -2.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1758 -2.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4911 -3.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4911 -3.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0635 -2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0635 -2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1354 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1354 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8478 -1.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8478 -1.6441 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 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 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 23 21 1 0 0 0 0 | + | 23 21 1 0 0 0 0 |
| − | 21 8 1 0 0 0 0 | + | 21 8 1 0 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 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 36 1 1 0 0 0 | + | 35 36 1 1 0 0 0 |
| − | 36 31 1 1 0 0 0 | + | 36 31 1 1 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 31 38 1 0 0 0 0 | + | 31 38 1 0 0 0 0 |
| − | 32 39 1 0 0 0 0 | + | 32 39 1 0 0 0 0 |
| − | 33 40 1 0 0 0 0 | + | 33 40 1 0 0 0 0 |
| − | 29 35 1 0 0 0 0 | + | 29 35 1 0 0 0 0 |
| − | 25 41 1 0 0 0 0 | + | 25 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 41 42 | + | M SAL 1 2 41 42 |
| − | M SBL 1 1 45 | + | M SBL 1 1 45 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 45 0.1354 -1.8268 | + | M SVB 1 45 0.1354 -1.8268 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGL0010 | + | ID FL5FAAGL0010 |
| − | KNApSAcK_ID C00005168 | + | KNApSAcK_ID C00005168 |
| − | NAME Kaempferol 3-rungioside | + | NAME Kaempferol 3-rungioside |
| − | CAS_RN 28447-29-2 | + | CAS_RN 28447-29-2 |
| − | FORMULA C27H30O15 | + | FORMULA C27H30O15 |
| − | EXACTMASS 594.15847029 | + | EXACTMASS 594.15847029 |
| − | AVERAGEMASS 594.5181 | + | AVERAGEMASS 594.5181 |
| − | SMILES c(O)(c1)cc(O)c(C3=O)c1OC(=C(O[C@H](O5)C(C([C@H]([C@H]5CO)O)O[C@H]([C@@H](O)4)OC(C)[C@@H](O)[C@H]4O)O)3)c(c2)ccc(c2)O | + | SMILES c(O)(c1)cc(O)c(C3=O)c1OC(=C(O[C@H](O5)C(C([C@H]([C@H]5CO)O)O[C@H]([C@@H](O)4)OC(C)[C@@H](O)[C@H]4O)O)3)c(c2)ccc(c2)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
-2.5074 1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5074 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 2.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 2.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 0.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 2.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4078 2.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4078 2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 3.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 0.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 2.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 3.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5515 0.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0429 -0.4428 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.3715 -0.0551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5845 -0.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 -1.5506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0429 -1.9383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8299 -1.1928 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8338 0.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 -2.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 -2.2399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6426 -2.6026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4433 -1.9051 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.6426 -1.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 -0.8406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2137 -1.5381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9840 -1.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 -2.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4911 -3.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 -2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1354 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 -1.6441 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
3 18 1 0 0 0 0
1 19 1 0 0 0 0
15 20 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 21 1 0 0 0 0
21 8 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
36 31 1 1 0 0 0
36 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
33 40 1 0 0 0 0
29 35 1 0 0 0 0
25 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 41 42
M SBL 1 1 45
M SMT 1 CH2OH
M SVB 1 45 0.1354 -1.8268
S SKP 8
ID FL5FAAGL0010
KNApSAcK_ID C00005168
NAME Kaempferol 3-rungioside
CAS_RN 28447-29-2
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES c(O)(c1)cc(O)c(C3=O)c1OC(=C(O[C@H](O5)C(C([C@H]([C@H]5CO)O)O[C@H]([C@@H](O)4)OC(C)[C@@H](O)[C@H]4O)O)3)c(c2)ccc(c2)O
M END
