Mol:FL7AACGL0003
From Metabolomics.JP
(Difference between revisions)
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| − | 54 59 0 0 0 0 0 0 0 0999 V2000 | + | 54 59 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6687 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6687 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6687 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6687 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1682 -1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1682 -1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6678 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6678 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6678 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6678 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1682 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1682 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1673 -1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1673 -1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3331 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3331 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3331 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3331 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1673 0.0736 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -0.1673 0.0736 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8332 0.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8332 0.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3403 -0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3403 -0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8473 0.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8473 0.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8473 0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8473 0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3403 0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3403 0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8332 0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8332 0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7444 -1.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7444 -1.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8994 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8994 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5074 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5074 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2613 -1.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2613 -1.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0197 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0197 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4118 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4118 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6579 -1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6579 -1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4259 -1.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4259 -1.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9265 -0.7491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9265 -0.7491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9857 -1.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9857 -1.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1688 0.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1688 0.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1682 -1.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1682 -1.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3534 0.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3534 0.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6899 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6899 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2257 -2.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2257 -2.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6554 -2.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6554 -2.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9990 -2.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9990 -2.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4632 -1.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4632 -1.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0336 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0336 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2508 -2.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2508 -2.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9411 -2.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9411 -2.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2006 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2006 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4724 1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4724 1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0082 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0082 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5621 1.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5621 1.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2185 1.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2185 1.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7543 2.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7543 2.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1839 1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1839 1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0333 1.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0333 1.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7236 1.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7236 1.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0169 1.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0169 1.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4255 1.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4255 1.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1302 -1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1302 -1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9271 -1.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9271 -1.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4539 -1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4539 -1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2508 -1.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2508 -1.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0873 2.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0873 2.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7096 2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7096 2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 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 |
| − | 8 17 1 0 0 0 0 | + | 8 17 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 19 17 1 0 0 0 0 | + | 19 17 1 0 0 0 0 |
| − | 18 24 1 0 0 0 0 | + | 18 24 1 0 0 0 0 |
| − | 23 25 1 0 0 0 0 | + | 23 25 1 0 0 0 0 |
| − | 22 26 1 0 0 0 0 | + | 22 26 1 0 0 0 0 |
| − | 1 27 1 0 0 0 0 | + | 1 27 1 0 0 0 0 |
| − | 3 28 1 0 0 0 0 | + | 3 28 1 0 0 0 0 |
| − | 14 29 1 0 0 0 0 | + | 14 29 1 0 0 0 0 |
| − | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
| − | 31 32 1 1 0 0 0 | + | 31 32 1 1 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 30 1 0 0 0 0 | + | 35 30 1 0 0 0 0 |
| − | 33 28 1 0 0 0 0 | + | 33 28 1 0 0 0 0 |
| − | 30 36 1 0 0 0 0 | + | 30 36 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 |
| − | 39 40 1 1 0 0 0 | + | 39 40 1 1 0 0 0 |
| − | 40 41 1 1 0 0 0 | + | 40 41 1 1 0 0 0 |
| − | 42 41 1 1 0 0 0 | + | 42 41 1 1 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
| − | 44 39 1 0 0 0 0 | + | 44 39 1 0 0 0 0 |
| − | 39 45 1 0 0 0 0 | + | 39 45 1 0 0 0 0 |
| − | 40 46 1 0 0 0 0 | + | 40 46 1 0 0 0 0 |
| − | 41 47 1 0 0 0 0 | + | 41 47 1 0 0 0 0 |
| − | 15 48 1 0 0 0 0 | + | 15 48 1 0 0 0 0 |
| − | 48 42 1 0 0 0 0 | + | 48 42 1 0 0 0 0 |
| − | 35 49 1 0 0 0 0 | + | 35 49 1 0 0 0 0 |
| − | 49 50 1 0 0 0 0 | + | 49 50 1 0 0 0 0 |
| − | 21 51 1 0 0 0 0 | + | 21 51 1 0 0 0 0 |
| − | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
| − | 44 53 1 0 0 0 0 | + | 44 53 1 0 0 0 0 |
| − | 53 54 1 0 0 0 0 | + | 53 54 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 49 50 | + | M SAL 1 2 49 50 |
| − | M SBL 1 1 54 | + | M SBL 1 1 54 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 54 -5.9790 3.9163 | + | M SBV 1 54 -5.9790 3.9163 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 51 52 | + | M SAL 2 2 51 52 |
| − | M SBL 2 1 56 | + | M SBL 2 1 56 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SBV 2 56 -5.4482 3.6332 | + | M SBV 2 56 -5.4482 3.6332 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 53 54 | + | M SAL 3 2 53 54 |
| − | M SBL 3 1 58 | + | M SBL 3 1 58 |
| − | M SMT 3 ^CH2OH | + | M SMT 3 ^CH2OH |
| − | M SBV 3 58 -5.9790 3.9163 | + | M SBV 3 58 -5.9790 3.9163 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AACGL0003 | + | ID FL7AACGL0003 |
| − | KNApSAcK_ID C00002377 | + | KNApSAcK_ID C00002377 |
| − | NAME Cyanidin 3,5,3'-triglucoside | + | NAME Cyanidin 3,5,3'-triglucoside |
| − | CAS_RN 88110-66-1 | + | CAS_RN 88110-66-1 |
| − | FORMULA C33H41O21 | + | FORMULA C33H41O21 |
| − | EXACTMASS 773.214033374 | + | EXACTMASS 773.214033374 |
| − | AVERAGEMASS 773.66604 | + | AVERAGEMASS 773.66604 |
| − | SMILES OC(C(O)1)C(OC(Oc(c4)c([o+1]c(c6)c4c(cc6O)OC(C(O)5)OC(CO)C(O)C5O)c(c2)ccc(c2OC(C(O)3)OC(CO)C(O)C(O)3)O)C1O)CO | + | SMILES OC(C(O)1)C(OC(Oc(c4)c([o+1]c(c6)c4c(cc6O)OC(C(O)5)OC(CO)C(O)C5O)c(c2)ccc(c2OC(C(O)3)OC(CO)C(O)C(O)3)O)C1O)CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
54 59 0 0 0 0 0 0 0 0999 V2000
-1.6687 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6687 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1682 -1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6678 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6678 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1682 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1673 -1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3331 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3331 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1673 0.0736 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.8332 0.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 0.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8332 0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -1.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5074 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2613 -1.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0197 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4118 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6579 -1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 -1.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9265 -0.7491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 -1.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1688 0.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1682 -1.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 0.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6899 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2257 -2.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 -2.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 -2.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4632 -1.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0336 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 -2.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9411 -2.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4724 1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0082 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5621 1.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2185 1.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 2.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1839 1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0333 1.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7236 1.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 1.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4255 1.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1302 -1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9271 -1.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4539 -1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 -1.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0873 2.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 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
8 17 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 18 1 0 0 0 0
19 17 1 0 0 0 0
18 24 1 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
1 27 1 0 0 0 0
3 28 1 0 0 0 0
14 29 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 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 30 1 0 0 0 0
33 28 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
39 40 1 1 0 0 0
40 41 1 1 0 0 0
42 41 1 1 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 39 1 0 0 0 0
39 45 1 0 0 0 0
40 46 1 0 0 0 0
41 47 1 0 0 0 0
15 48 1 0 0 0 0
48 42 1 0 0 0 0
35 49 1 0 0 0 0
49 50 1 0 0 0 0
21 51 1 0 0 0 0
51 52 1 0 0 0 0
44 53 1 0 0 0 0
53 54 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 49 50
M SBL 1 1 54
M SMT 1 ^CH2OH
M SBV 1 54 -5.9790 3.9163
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 51 52
M SBL 2 1 56
M SMT 2 CH2OH
M SBV 2 56 -5.4482 3.6332
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 53 54
M SBL 3 1 58
M SMT 3 ^CH2OH
M SBV 3 58 -5.9790 3.9163
S SKP 8
ID FL7AACGL0003
KNApSAcK_ID C00002377
NAME Cyanidin 3,5,3'-triglucoside
CAS_RN 88110-66-1
FORMULA C33H41O21
EXACTMASS 773.214033374
AVERAGEMASS 773.66604
SMILES OC(C(O)1)C(OC(Oc(c4)c([o+1]c(c6)c4c(cc6O)OC(C(O)5)OC(CO)C(O)C5O)c(c2)ccc(c2OC(C(O)3)OC(CO)C(O)C(O)3)O)C1O)CO
M END
