Mol:FL3FACGS0058
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 46 50 0 0 0 0 0 0 0 0999 V2000 | + | 46 50 0 0 0 0 0 0 0 0999 V2000 |
| − | 0.4817 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4817 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4817 -1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4817 -1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9328 -2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9328 -2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3839 -1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3839 -1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3839 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3839 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9328 -1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9328 -1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8349 -2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8349 -2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2860 -1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2860 -1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2860 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2860 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8349 -1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8349 -1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0065 -2.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0065 -2.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7369 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7369 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1966 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1966 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6563 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6563 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6563 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6563 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1966 -0.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1966 -0.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7369 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7369 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0377 -1.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0377 -1.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9328 -2.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9328 -2.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2507 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2507 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1966 0.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1966 0.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3836 1.4283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.3836 1.4283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.8693 0.9427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.8693 0.9427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.5292 0.3459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.5292 0.3459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.5292 -0.3408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.5292 -0.3408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.0434 0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0434 0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3836 0.7416 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.3836 0.7416 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.1621 1.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1621 1.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8693 1.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8693 1.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2911 0.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2911 0.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3599 0.5875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3599 0.5875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.2537 -0.2598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.2537 -0.2598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4663 -0.3810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4663 -0.3810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8420 -0.7325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8420 -0.7325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0325 -0.0212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0325 -0.0212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7664 0.0067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.7664 0.0067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.9724 0.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9724 0.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9694 0.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9694 0.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4550 -1.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4550 -1.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0088 0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0088 0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0088 1.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0088 1.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7145 2.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7145 2.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2507 1.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2507 1.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7145 2.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7145 2.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4133 0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4133 0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9133 1.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9133 1.6076 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 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 16 21 1 0 0 0 0 | + | 16 21 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 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 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 |
| − | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
| − | 34 30 1 0 0 0 0 | + | 34 30 1 0 0 0 0 |
| − | 36 40 1 0 0 0 0 | + | 36 40 1 0 0 0 0 |
| − | 18 25 1 0 0 0 0 | + | 18 25 1 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 42 43 2 0 0 0 0 | + | 42 43 2 0 0 0 0 |
| − | 42 44 1 0 0 0 0 | + | 42 44 1 0 0 0 0 |
| − | 27 45 1 0 0 0 0 | + | 27 45 1 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 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 45 46 | + | M SAL 1 2 45 46 |
| − | M SBL 1 1 49 | + | M SBL 1 1 49 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 49 0.4133 0.7416 | + | M SVB 1 49 0.4133 0.7416 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FACGS0058 | + | ID FL3FACGS0058 |
| − | KNApSAcK_ID C00004319 | + | KNApSAcK_ID C00004319 |
| − | NAME Luteolin 7-(6'''-acetylsophoroside) | + | NAME Luteolin 7-(6'''-acetylsophoroside) |
| − | CAS_RN 135546-08-6 | + | CAS_RN 135546-08-6 |
| − | FORMULA C29H32O17 | + | FORMULA C29H32O17 |
| − | EXACTMASS 652.163949598 | + | EXACTMASS 652.163949598 |
| − | AVERAGEMASS 652.55418 | + | AVERAGEMASS 652.55418 |
| − | SMILES C(C=1)(=O)c(c5O)c(cc(c5)O[C@H](O4)[C@H]([C@H]([C@H](C4CO)O)O)O[C@H](O3)[C@H]([C@H]([C@@H](O)C3COC(C)=O)O)O)OC1c(c2)ccc(O)c2O | + | SMILES C(C=1)(=O)c(c5O)c(cc(c5)O[C@H](O4)[C@H]([C@H]([C@H](C4CO)O)O)O[C@H](O3)[C@H]([C@H]([C@@H](O)C3COC(C)=O)O)O)OC1c(c2)ccc(O)c2O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
46 50 0 0 0 0 0 0 0 0999 V2000
0.4817 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 -1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 -2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 -1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 -1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8349 -2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2860 -1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2860 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8349 -1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 -2.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7369 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1966 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1966 -0.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7369 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 -1.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 -2.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1966 0.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 1.4283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8693 0.9427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5292 0.3459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5292 -0.3408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0434 0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 0.7416 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.1621 1.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8693 1.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2911 0.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3599 0.5875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2537 -0.2598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4663 -0.3810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8420 -0.7325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0325 -0.0212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 0.0067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9724 0.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9694 0.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 -1.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0088 0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0088 1.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 2.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2507 1.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 2.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 1.6076 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
18 1 1 0 0 0 0
3 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 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
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 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
33 39 1 0 0 0 0
34 30 1 0 0 0 0
36 40 1 0 0 0 0
18 25 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
27 45 1 0 0 0 0
45 46 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 45 46
M SBL 1 1 49
M SMT 1 CH2OH
M SVB 1 49 0.4133 0.7416
S SKP 8
ID FL3FACGS0058
KNApSAcK_ID C00004319
NAME Luteolin 7-(6'''-acetylsophoroside)
CAS_RN 135546-08-6
FORMULA C29H32O17
EXACTMASS 652.163949598
AVERAGEMASS 652.55418
SMILES C(C=1)(=O)c(c5O)c(cc(c5)O[C@H](O4)[C@H]([C@H]([C@H](C4CO)O)O)O[C@H](O3)[C@H]([C@H]([C@@H](O)C3COC(C)=O)O)O)OC1c(c2)ccc(O)c2O
M END
