Mol:FL7AACGL0117
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | 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 |
| − | -1.5683 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5683 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5683 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5683 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8539 -0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8539 -0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1394 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1394 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1394 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1394 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8539 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8539 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5751 -0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5751 -0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2895 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2895 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2895 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2895 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5751 1.3461 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | 0.5751 1.3461 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0661 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0661 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7805 0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7805 0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4950 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4950 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4950 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4950 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7805 2.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7805 2.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0661 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0661 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1352 2.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1352 2.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1480 -0.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1480 -0.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1483 1.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1483 1.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8539 -1.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8539 -1.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1399 1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1399 1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7755 -1.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7755 -1.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5215 -2.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5215 -2.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0590 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0590 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8406 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8406 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0946 -1.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0946 -1.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5570 -1.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5570 -1.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0946 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0946 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5424 -1.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5424 -1.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6531 -2.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6531 -2.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0051 -2.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0051 -2.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2821 -2.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2821 -2.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4860 -1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4860 -1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0380 -1.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0380 -1.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2512 -1.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2512 -1.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4473 -1.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4473 -1.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8953 -1.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8953 -1.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6821 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6821 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8720 -2.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8720 -2.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5900 -1.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5900 -1.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1399 -1.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1399 -1.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8425 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8425 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2405 -0.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2405 -0.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8050 0.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8050 0.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2709 -0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2709 -0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7939 0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7939 0.1410 0.0000 C 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 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 13 21 1 0 0 0 0 | + | 13 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 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 22 30 1 0 0 0 0 | + | 22 30 1 0 0 0 0 |
| − | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
| − | 24 32 1 0 0 0 0 | + | 24 32 1 0 0 0 0 |
| − | 25 18 1 0 0 0 0 | + | 25 18 1 0 0 0 0 |
| − | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
| − | 34 35 1 1 0 0 0 | + | 34 35 1 1 0 0 0 |
| − | 36 35 1 1 0 0 0 | + | 36 35 1 1 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 38 33 1 0 0 0 0 | + | 38 33 1 0 0 0 0 |
| − | 35 39 1 0 0 0 0 | + | 35 39 1 0 0 0 0 |
| − | 34 40 1 0 0 0 0 | + | 34 40 1 0 0 0 0 |
| − | 33 41 1 0 0 0 0 | + | 33 41 1 0 0 0 0 |
| − | 38 42 1 0 0 0 0 | + | 38 42 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 43 45 1 0 0 0 0 | + | 43 45 1 0 0 0 0 |
| − | 44 45 2 0 0 0 0 | + | 44 45 2 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 36 20 1 0 0 0 0 | + | 36 20 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AACGL0117 | + | ID FL7AACGL0117 |
| − | KNApSAcK_ID C00014778 | + | KNApSAcK_ID C00014778 |
| − | NAME Cyanidin 3-glucoside-5-(6-acetylglucoside) | + | NAME Cyanidin 3-glucoside-5-(6-acetylglucoside) |
| − | CAS_RN 202661-54-9 | + | CAS_RN 202661-54-9 |
| − | FORMULA C29H33O17 | + | FORMULA C29H33O17 |
| − | EXACTMASS 653.1717746300001 | + | EXACTMASS 653.1717746300001 |
| − | AVERAGEMASS 653.56212 | + | AVERAGEMASS 653.56212 |
| − | SMILES OCC(C(O)1)OC(Oc(c(c(c5)ccc(O)c5O)4)cc(c([o+1]4)2)c(OC(O3)C(O)C(O)C(C3COC(C)=O)O)cc(O)c2)C(O)C1O | + | SMILES OCC(C(O)1)OC(Oc(c(c(c5)ccc(O)c5O)4)cc(c([o+1]4)2)c(OC(O3)C(O)C(O)C(C3COC(C)=O)O)cc(O)c2)C(O)C1O |
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
-1.5683 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5683 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 -0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5751 -0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5751 1.3461 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.0661 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4950 1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4950 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 2.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0661 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1352 2.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1480 -0.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1483 1.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 -1.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7755 -1.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5215 -2.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8406 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0946 -1.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 -1.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0946 -1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 -1.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 -2.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0051 -2.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2821 -2.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 -1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0380 -1.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2512 -1.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4473 -1.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8953 -1.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6821 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 -2.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 -1.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 -1.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8425 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2405 -0.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8050 0.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 -0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 0.1410 0.0000 C 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
8 18 1 0 0 0 0
1 19 1 0 0 0 0
3 20 1 0 0 0 0
13 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
27 28 1 0 0 0 0
28 29 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 18 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 33 1 0 0 0 0
35 39 1 0 0 0 0
34 40 1 0 0 0 0
33 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 0 0 0 0
43 45 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
36 20 1 0 0 0 0
S SKP 8
ID FL7AACGL0117
KNApSAcK_ID C00014778
NAME Cyanidin 3-glucoside-5-(6-acetylglucoside)
CAS_RN 202661-54-9
FORMULA C29H33O17
EXACTMASS 653.1717746300001
AVERAGEMASS 653.56212
SMILES OCC(C(O)1)OC(Oc(c(c(c5)ccc(O)c5O)4)cc(c([o+1]4)2)c(OC(O3)C(O)C(O)C(C3COC(C)=O)O)cc(O)c2)C(O)C1O
M END
