Mol:FL7AAGGL0027
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 83 90 0 0 0 0 0 0 0 0999 V2000 | + | 83 90 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.7333 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7333 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7333 1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7333 1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1770 1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1770 1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6207 1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6207 1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6207 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6207 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1770 2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1770 2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 0.6150 2.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6150 2.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -3.2894 2.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2894 2.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 1.2310 0.0803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.2310 0.0803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.5345 -0.5116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.5345 -0.5116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.1433 -0.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.1433 -0.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.6939 -0.4815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.6939 -0.4815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.3649 -0.0115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.3649 -0.0115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.8202 -0.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8202 -0.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -3.9646 -0.1146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.9646 -0.1146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -3.4301 0.0932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.4301 0.0932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.9143 0.0988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.9143 0.0988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
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| − | -4.9266 0.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9266 0.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3149 -0.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3149 -0.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1238 -0.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1238 -0.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2216 0.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2216 0.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6642 -3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6642 -3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3364 -3.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3364 -3.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2310 -3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2310 -3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5550 -3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5550 -3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1819 -3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1819 -3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4944 -3.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4944 -3.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1194 -3.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1194 -3.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4319 -3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4319 -3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -2.4944 -4.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4944 -4.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 2.9981 0.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9981 0.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -4.2816 1.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2816 1.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9358 2.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9358 2.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2157 2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2157 2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9271 3.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9271 3.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7918 2.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7918 2.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.9718 1.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9718 1.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1976 0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1976 0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.7095 0.2761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7095 0.2761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2870 1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2870 1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8467 1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8467 1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9451 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9451 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.5008 2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5008 2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6034 2.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6034 2.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1505 3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1505 3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5947 2.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5947 2.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4920 2.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4920 2.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2531 3.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2531 3.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4450 0.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4450 0.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7488 2.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7488 2.2490 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 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 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 |
| − | 32 37 1 0 0 0 0 | + | 32 37 1 0 0 0 0 |
| − | 33 38 1 0 0 0 0 | + | 33 38 1 0 0 0 0 |
| − | 34 39 1 0 0 0 0 | + | 34 39 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 15 40 1 0 0 0 0 | + | 15 40 1 0 0 0 0 |
| − | 30 41 1 0 0 0 0 | + | 30 41 1 0 0 0 0 |
| − | 42 43 1 1 0 0 0 | + | 42 43 1 1 0 0 0 |
| − | 43 44 1 1 0 0 0 | + | 43 44 1 1 0 0 0 |
| − | 45 44 1 1 0 0 0 | + | 45 44 1 1 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 47 42 1 0 0 0 0 | + | 47 42 1 0 0 0 0 |
| − | 42 48 1 0 0 0 0 | + | 42 48 1 0 0 0 0 |
| − | 43 49 1 0 0 0 0 | + | 43 49 1 0 0 0 0 |
| − | 44 50 1 0 0 0 0 | + | 44 50 1 0 0 0 0 |
| − | 47 51 1 0 0 0 0 | + | 47 51 1 0 0 0 0 |
| − | 45 19 1 0 0 0 0 | + | 45 19 1 0 0 0 0 |
| − | 41 52 1 0 0 0 0 | + | 41 52 1 0 0 0 0 |
| − | 52 53 2 0 0 0 0 | + | 52 53 2 0 0 0 0 |
| − | 52 54 1 0 0 0 0 | + | 52 54 1 0 0 0 0 |
| − | 54 55 2 0 0 0 0 | + | 54 55 2 0 0 0 0 |
| − | 55 56 1 0 0 0 0 | + | 55 56 1 0 0 0 0 |
| − | 56 57 2 0 0 0 0 | + | 56 57 2 0 0 0 0 |
| − | 57 58 1 0 0 0 0 | + | 57 58 1 0 0 0 0 |
| − | 58 59 2 0 0 0 0 | + | 58 59 2 0 0 0 0 |
| − | 59 60 1 0 0 0 0 | + | 59 60 1 0 0 0 0 |
| − | 60 61 2 0 0 0 0 | + | 60 61 2 0 0 0 0 |
| − | 61 56 1 0 0 0 0 | + | 61 56 1 0 0 0 0 |
| − | 59 62 1 0 0 0 0 | + | 59 62 1 0 0 0 0 |
| − | 35 63 1 0 0 0 0 | + | 35 63 1 0 0 0 0 |
| − | 51 64 1 0 0 0 0 | + | 51 64 1 0 0 0 0 |
| − | 64 65 1 0 0 0 0 | + | 64 65 1 0 0 0 0 |
| − | 65 66 1 0 0 0 0 | + | 65 66 1 0 0 0 0 |
| − | 66 67 1 0 0 0 0 | + | 66 67 1 0 0 0 0 |
| − | 67 68 2 0 0 0 0 | + | 67 68 2 0 0 0 0 |
| − | 67 69 1 0 0 0 0 | + | 67 69 1 0 0 0 0 |
| − | 65 70 2 0 0 0 0 | + | 65 70 2 0 0 0 0 |
| − | 71 72 2 0 0 0 0 | + | 71 72 2 0 0 0 0 |
| − | 71 73 1 0 0 0 0 | + | 71 73 1 0 0 0 0 |
| − | 73 74 2 0 0 0 0 | + | 73 74 2 0 0 0 0 |
| − | 74 75 1 0 0 0 0 | + | 74 75 1 0 0 0 0 |
| − | 75 76 2 0 0 0 0 | + | 75 76 2 0 0 0 0 |
| − | 76 77 1 0 0 0 0 | + | 76 77 1 0 0 0 0 |
| − | 77 78 2 0 0 0 0 | + | 77 78 2 0 0 0 0 |
| − | 78 79 1 0 0 0 0 | + | 78 79 1 0 0 0 0 |
| − | 79 80 2 0 0 0 0 | + | 79 80 2 0 0 0 0 |
| − | 80 75 1 0 0 0 0 | + | 80 75 1 0 0 0 0 |
| − | 78 81 1 0 0 0 0 | + | 78 81 1 0 0 0 0 |
| − | 71 82 1 0 0 0 0 | + | 71 82 1 0 0 0 0 |
| − | 82 63 1 0 0 0 0 | + | 82 63 1 0 0 0 0 |
| − | 13 83 1 0 0 0 0 | + | 13 83 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 3 67 68 69 | + | M SAL 1 3 67 68 69 |
| − | M SBL 1 1 73 | + | M SBL 1 1 73 |
| − | M SMT 1 COOH | + | M SMT 1 COOH |
| − | M SVB 1 73 -4.2157 2.8863 | + | M SVB 1 73 -4.2157 2.8863 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAGGL0027 | + | ID FL7AAGGL0027 |
| − | KNApSAcK_ID C00006892 | + | KNApSAcK_ID C00006892 |
| − | NAME Delphinidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside) | + | NAME Delphinidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside) |
| − | CAS_RN 176260-02-9 | + | CAS_RN 176260-02-9 |
| − | FORMULA C54H55O29 | + | FORMULA C54H55O29 |
| − | EXACTMASS 1167.282900798 | + | EXACTMASS 1167.282900798 |
| − | AVERAGEMASS 1167.9971 | + | AVERAGEMASS 1167.9971 |
| − | SMILES [C@H]([C@@H](O)1)(Oc(c8)c(c3)c(cc8O)[o+1]c(c(O[C@H](O6)C(C([C@@H](O)[C@@H](COC(=O)C=Cc(c7)ccc(O)c7)6)O)O[C@H]([C@H](O)4)OC(COC(=O)C=Cc(c5)ccc(O)c5)[C@H]([C@H]4O)O)3)c(c2)cc(c(O)c2O)O)OC([C@H](O)[C@@H]1O)COC(CC(O)=O)=O | + | SMILES [C@H]([C@@H](O)1)(Oc(c8)c(c3)c(cc8O)[o+1]c(c(O[C@H](O6)C(C([C@@H](O)[C@@H](COC(=O)C=Cc(c7)ccc(O)c7)6)O)O[C@H]([C@H](O)4)OC(COC(=O)C=Cc(c5)ccc(O)c5)[C@H]([C@H]4O)O)3)c(c2)cc(c(O)c2O)O)OC([C@H](O)[C@@H]1O)COC(CC(O)=O)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
83 90 0 0 0 0 0 0 0 0999 V2000
-2.7333 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6207 1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6207 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0644 1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 67 68 69
M SBL 1 1 73
M SMT 1 COOH
M SVB 1 73 -4.2157 2.8863
S SKP 8
ID FL7AAGGL0027
KNApSAcK_ID C00006892
NAME Delphinidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside)
CAS_RN 176260-02-9
FORMULA C54H55O29
EXACTMASS 1167.282900798
AVERAGEMASS 1167.9971
SMILES [C@H]([C@@H](O)1)(Oc(c8)c(c3)c(cc8O)[o+1]c(c(O[C@H](O6)C(C([C@@H](O)[C@@H](COC(=O)C=Cc(c7)ccc(O)c7)6)O)O[C@H]([C@H](O)4)OC(COC(=O)C=Cc(c5)ccc(O)c5)[C@H]([C@H]4O)O)3)c(c2)cc(c(O)c2O)O)OC([C@H](O)[C@@H]1O)COC(CC(O)=O)=O
M END
