Mol:FL7AAGGL0005
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -2.2840 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2840 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2840 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2840 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7277 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7277 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1714 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1714 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1714 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1714 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7277 1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7277 1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6151 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6151 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0588 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0588 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0588 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0588 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6151 1.4181 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -0.6151 1.4181 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4973 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4973 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0643 1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0643 1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6312 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6312 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6312 2.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6312 2.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0643 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0643 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4973 2.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4973 2.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0643 3.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0643 3.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8401 1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8401 1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1981 2.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1981 2.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7277 -0.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7277 -0.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3573 -0.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3573 -0.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1981 1.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1981 1.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8408 -1.4329 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.8408 -1.4329 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.2875 -1.1135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.2875 -1.1135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.4631 -1.7278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4631 -1.7278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2875 -2.3457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.2875 -2.3457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.8408 -2.6652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.8408 -2.6652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.6653 -2.0509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.6653 -2.0509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.7446 -0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7446 -0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1034 -2.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1034 -2.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1766 -3.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1766 -3.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0559 -1.5756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 2.0559 -1.5756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 2.6741 -1.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.6741 -1.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.2297 -1.1457 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.2297 -1.1457 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.0778 -0.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0778 -0.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4596 -0.5428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.4596 -0.5428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.9039 -0.9727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.9039 -0.9727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.4725 -0.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4725 -0.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9184 -2.0888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9184 -2.0888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9949 -1.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9949 -1.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8401 -1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8401 -1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0562 -2.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0562 -2.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9296 -2.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9296 -2.4569 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 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 15 17 1 0 0 0 0 | + | 15 17 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 8 1 0 0 0 0 | + | 21 8 1 0 0 0 0 |
| − | 13 22 1 0 0 0 0 | + | 13 22 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
| − | 27 26 1 1 0 0 0 | + | 27 26 1 1 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 24 21 1 0 0 0 0 | + | 24 21 1 0 0 0 0 |
| − | 33 32 1 1 0 0 0 | + | 33 32 1 1 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 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 37 1 1 0 0 0 | + | 36 37 1 1 0 0 0 |
| − | 37 32 1 1 0 0 0 | + | 37 32 1 1 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 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 |
| − | 34 41 1 0 0 0 0 | + | 34 41 1 0 0 0 0 |
| − | 36 29 1 0 0 0 0 | + | 36 29 1 0 0 0 0 |
| − | 26 42 1 0 0 0 0 | + | 26 42 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 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 42 43 | + | M SAL 1 2 42 43 |
| − | M SBL 1 1 46 | + | M SBL 1 1 46 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 46 0.0562 -2.6247 | + | M SVB 1 46 0.0562 -2.6247 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAGGL0005 | + | ID FL7AAGGL0005 |
| − | KNApSAcK_ID C00006707 | + | KNApSAcK_ID C00006707 |
| − | NAME Delhpinidin 3-neohesperidoside;Delhpinidin 3-(2rhamnosylglucoside) | + | NAME Delhpinidin 3-neohesperidoside;Delhpinidin 3-(2rhamnosylglucoside) |
| − | CAS_RN 120727-37-9 | + | CAS_RN 120727-37-9 |
| − | FORMULA C27H31O16 | + | FORMULA C27H31O16 |
| − | EXACTMASS 611.161209944 | + | EXACTMASS 611.161209944 |
| − | AVERAGEMASS 611.52544 | + | AVERAGEMASS 611.52544 |
| − | SMILES [C@@H]([C@H](O)5)([C@H](OC(C)[C@H]5O)OC([C@@H]1Oc(c2)c(c(c4)cc(O)c(c(O)4)O)[o+1]c(c3)c(c(cc3O)O)2)C([C@H]([C@H](O1)CO)O)O)O | + | SMILES [C@@H]([C@H](O)5)([C@H](OC(C)[C@H]5O)OC([C@@H]1Oc(c2)c(c(c4)cc(O)c(c(O)4)O)[o+1]c(c3)c(c(cc3O)O)2)C([C@H]([C@H](O1)CO)O)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/
43 47 0 0 0 0 0 0 0 0999 V2000
-2.2840 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2840 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7277 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1714 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1714 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7277 1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6151 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0588 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0588 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6151 1.4181 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.4973 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0643 1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 2.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0643 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 2.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0643 3.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 2.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7277 -0.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 -0.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 1.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 -1.4329 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2875 -1.1135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4631 -1.7278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 -2.3457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8408 -2.6652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6653 -2.0509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.7446 -0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 -2.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1766 -3.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0559 -1.5756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6741 -1.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2297 -1.1457 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.0778 -0.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 -0.5428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9039 -0.9727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4725 -0.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 -2.0888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 -1.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8401 -1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0562 -2.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 -2.4569 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
15 17 1 0 0 0 0
1 18 1 0 0 0 0
14 19 1 0 0 0 0
3 20 1 0 0 0 0
21 8 1 0 0 0 0
13 22 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
24 21 1 0 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 1 0 0 0
37 32 1 1 0 0 0
37 38 1 0 0 0 0
32 39 1 0 0 0 0
33 40 1 0 0 0 0
34 41 1 0 0 0 0
36 29 1 0 0 0 0
26 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 46
M SMT 1 CH2OH
M SVB 1 46 0.0562 -2.6247
S SKP 8
ID FL7AAGGL0005
KNApSAcK_ID C00006707
NAME Delhpinidin 3-neohesperidoside;Delhpinidin 3-(2rhamnosylglucoside)
CAS_RN 120727-37-9
FORMULA C27H31O16
EXACTMASS 611.161209944
AVERAGEMASS 611.52544
SMILES [C@@H]([C@H](O)5)([C@H](OC(C)[C@H]5O)OC([C@@H]1Oc(c2)c(c(c4)cc(O)c(c(O)4)O)[o+1]c(c3)c(c(cc3O)O)2)C([C@H]([C@H](O1)CO)O)O)O
M END
