Mol:FL7AAHGL0021
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 45 49 0 0 0 0 0 0 0 0999 V2000 | + | 45 49 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6115 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6115 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6115 -0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6115 -0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8971 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8971 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1826 -0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1826 -0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1826 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1826 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8971 1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8971 1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5319 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5319 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2464 -0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2464 -0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2464 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2464 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5319 1.2017 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | 0.5319 1.2017 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0229 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0229 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7374 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7374 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4518 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4518 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4518 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4518 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7374 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7374 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0229 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0229 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0920 2.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0920 2.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1915 1.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1915 1.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8971 -1.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8971 -1.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8965 -0.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8965 -0.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1436 0.8381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1436 0.8381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8757 1.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8757 1.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4657 -2.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4657 -2.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2637 -2.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2637 -2.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6775 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6775 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3974 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3974 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5995 -1.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5995 -1.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1855 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1855 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2674 -2.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2674 -2.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4688 -3.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4688 -3.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8818 -2.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8818 -2.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5721 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5721 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0908 -2.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0908 -2.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7374 3.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7374 3.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5008 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5008 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7028 -0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7028 -0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2890 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2890 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5691 0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5691 0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3670 0.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3670 0.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7810 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7810 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6991 -0.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6991 -0.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4977 -1.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4977 -1.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0847 -0.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0847 -0.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3944 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3944 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8757 -0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8757 -0.0408 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 |
| − | 14 17 1 0 0 0 0 | + | 14 17 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 13 21 1 0 0 0 0 | + | 13 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 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 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
| − | 28 32 1 0 0 0 0 | + | 28 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 26 20 1 0 0 0 0 | + | 26 20 1 0 0 0 0 |
| − | 15 34 1 0 0 0 0 | + | 15 34 1 0 0 0 0 |
| − | 35 36 1 1 0 0 0 | + | 35 36 1 1 0 0 0 |
| − | 36 37 1 1 0 0 0 | + | 36 37 1 1 0 0 0 |
| − | 38 37 1 1 0 0 0 | + | 38 37 1 1 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 40 35 1 0 0 0 0 | + | 40 35 1 0 0 0 0 |
| − | 37 41 1 0 0 0 0 | + | 37 41 1 0 0 0 0 |
| − | 35 42 1 0 0 0 0 | + | 35 42 1 0 0 0 0 |
| − | 36 43 1 0 0 0 0 | + | 36 43 1 0 0 0 0 |
| − | 40 44 1 0 0 0 0 | + | 40 44 1 0 0 0 0 |
| − | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
| − | 38 18 1 0 0 0 0 | + | 38 18 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAHGL0021 | + | ID FL7AAHGL0021 |
| − | KNApSAcK_ID C00014860 | + | KNApSAcK_ID C00014860 |
| − | NAME Petunidin 3,7-di-glucoside | + | NAME Petunidin 3,7-di-glucoside |
| − | CAS_RN 887330-48-5 | + | CAS_RN 887330-48-5 |
| − | FORMULA C28H33O17 | + | FORMULA C28H33O17 |
| − | EXACTMASS 641.1717746300001 | + | EXACTMASS 641.1717746300001 |
| − | AVERAGEMASS 641.55142 | + | AVERAGEMASS 641.55142 |
| − | SMILES c(c4)(OC(O5)C(C(O)C(O)C5CO)O)cc([o+1]2)c(c4O)cc(c(c(c3)cc(c(O)c3OC)O)2)OC(O1)C(O)C(C(C(CO)1)O)O | + | SMILES c(c4)(OC(O5)C(C(O)C(O)C5CO)O)cc([o+1]2)c(c4O)cc(c(c(c3)cc(c(O)c3OC)O)2)OC(O1)C(O)C(C(C(CO)1)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/
45 49 0 0 0 0 0 0 0 0999 V2000
-1.6115 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6115 -0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 -0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5319 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 -0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 0.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5319 1.2017 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.0229 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0920 2.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1915 1.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 -1.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8965 -0.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1436 0.8381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 1.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 -2.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2637 -2.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6775 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 -1.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2674 -2.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4688 -3.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 -2.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5721 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0908 -2.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 3.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5008 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7028 -0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2890 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5691 0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3670 0.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7810 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6991 -0.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4977 -1.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0847 -0.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8757 -0.0408 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
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
8 20 1 0 0 0 0
13 21 1 0 0 0 0
21 22 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 28 1 0 0 0 0
28 23 1 0 0 0 0
25 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 0 0 0 0
26 20 1 0 0 0 0
15 34 1 0 0 0 0
35 36 1 1 0 0 0
36 37 1 1 0 0 0
38 37 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 35 1 0 0 0 0
37 41 1 0 0 0 0
35 42 1 0 0 0 0
36 43 1 0 0 0 0
40 44 1 0 0 0 0
44 45 1 0 0 0 0
38 18 1 0 0 0 0
S SKP 8
ID FL7AAHGL0021
KNApSAcK_ID C00014860
NAME Petunidin 3,7-di-glucoside
CAS_RN 887330-48-5
FORMULA C28H33O17
EXACTMASS 641.1717746300001
AVERAGEMASS 641.55142
SMILES c(c4)(OC(O5)C(C(O)C(O)C5CO)O)cc([o+1]2)c(c4O)cc(c(c(c3)cc(c(O)c3OC)O)2)OC(O1)C(O)C(C(C(CO)1)O)O
M END
