Mol:FL5FACGL0027
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 55 60 0 0 0 0 0 0 0 0999 V2000 | + | 55 60 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.9836 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9836 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9836 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9836 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4273 0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4273 0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8710 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8710 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8710 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8710 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4273 2.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4273 2.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3147 0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3147 0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7583 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7583 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7583 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7583 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3147 2.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3147 2.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3147 0.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3147 0.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2023 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2023 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3647 1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3647 1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9317 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9317 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9317 2.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9317 2.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3647 3.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3647 3.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2023 2.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2023 2.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5397 2.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5397 2.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3642 0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3642 0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4273 0.3133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4273 0.3133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5656 3.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5656 3.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0264 -0.2300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.0264 -0.2300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.5564 0.1065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.5564 0.1065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.3715 -0.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3715 -0.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5564 -1.1916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.5564 -1.1916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.0264 -1.5281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.0264 -1.5281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.1585 -0.8810 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.1585 -0.8810 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.1410 0.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1410 0.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3030 -1.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3030 -1.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0264 -2.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0264 -2.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0607 1.0721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.0607 1.0721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.5031 0.4882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.5031 0.4882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.1402 0.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.1402 0.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.7549 0.7425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.7549 0.7425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.3082 1.1893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.3082 1.1893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.7509 0.8952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7509 0.8952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8134 0.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8134 0.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5325 0.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5325 0.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7461 0.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7461 0.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3647 3.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3647 3.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3829 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3829 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7581 -2.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7581 -2.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7057 -2.9608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.7057 -2.9608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.2788 -3.5243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2788 -3.5243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6640 -3.2852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6640 -3.2852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.0708 -3.2788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.0708 -3.2788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.5018 -2.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5018 -2.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1298 -3.0732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.1298 -3.0732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.2547 -2.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2547 -2.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6818 -4.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6818 -4.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3117 -3.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3117 -3.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8252 1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8252 1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2776 2.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2776 2.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3651 -2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3651 -2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3431 -2.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3431 -2.1388 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 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 15 1 0 0 0 0 | + | 21 15 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 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 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 23 19 1 0 0 0 0 | + | 23 19 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 |
| − | 28 31 1 0 0 0 0 | + | 28 31 1 0 0 0 0 |
| − | 34 39 1 0 0 0 0 | + | 34 39 1 0 0 0 0 |
| − | 16 40 1 0 0 0 0 | + | 16 40 1 0 0 0 0 |
| − | 25 41 1 0 0 0 0 | + | 25 41 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 43 44 1 1 0 0 0 | + | 43 44 1 1 0 0 0 |
| − | 44 45 1 1 0 0 0 | + | 44 45 1 1 0 0 0 |
| − | 46 45 1 1 0 0 0 | + | 46 45 1 1 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 47 48 1 0 0 0 0 | + | 47 48 1 0 0 0 0 |
| − | 48 43 1 0 0 0 0 | + | 48 43 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 |
| − | 45 51 1 0 0 0 0 | + | 45 51 1 0 0 0 0 |
| − | 46 42 1 0 0 0 0 | + | 46 42 1 0 0 0 0 |
| − | 35 52 1 0 0 0 0 | + | 35 52 1 0 0 0 0 |
| − | 52 53 1 0 0 0 0 | + | 52 53 1 0 0 0 0 |
| − | 48 54 1 0 0 0 0 | + | 48 54 1 0 0 0 0 |
| − | 54 55 1 0 0 0 0 | + | 54 55 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 54 55 | + | M SAL 2 2 54 55 |
| − | M SBL 2 1 59 | + | M SBL 2 1 59 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 59 -2.3651 -2.3474 | + | M SVB 2 59 -2.3651 -2.3474 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 52 53 | + | M SAL 1 2 52 53 |
| − | M SBL 1 1 57 | + | M SBL 1 1 57 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 57 2.8252 1.2173 | + | M SVB 1 57 2.8252 1.2173 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FACGL0027 | + | ID FL5FACGL0027 |
| − | KNApSAcK_ID C00005453 | + | KNApSAcK_ID C00005453 |
| − | NAME Quercetin 3-(2G-glucosylgentiobioside) | + | NAME Quercetin 3-(2G-glucosylgentiobioside) |
| − | CAS_RN 55696-56-5 | + | CAS_RN 55696-56-5 |
| − | FORMULA C33H40O22 | + | FORMULA C33H40O22 |
| − | EXACTMASS 788.201122964 | + | EXACTMASS 788.201122964 |
| − | AVERAGEMASS 788.6575 | + | AVERAGEMASS 788.6575 |
| − | SMILES O([C@H](O6)[C@@H](O)[C@H]([C@@H](O)C6CO)O)C[C@H]([C@@H]5O)O[C@H](C(C(O)5)O[C@H]([C@H](O)4)OC(CO)[C@H]([C@@H](O)4)O)OC(=C(c(c3)cc(c(c3)O)O)2)C(=O)c(c(O2)1)c(cc(O)c1)O | + | SMILES O([C@H](O6)[C@@H](O)[C@H]([C@@H](O)C6CO)O)C[C@H]([C@@H]5O)O[C@H](C(C(O)5)O[C@H]([C@H](O)4)OC(CO)[C@H]([C@@H](O)4)O)OC(=C(c(c3)cc(c(c3)O)O)2)C(=O)c(c(O2)1)c(cc(O)c1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
55 60 0 0 0 0 0 0 0 0999 V2000
-2.9836 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4273 0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8710 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8710 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4273 2.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 2.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 0.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9317 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9317 2.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 3.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 2.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5397 2.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3642 0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4273 0.3133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5656 3.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0264 -0.2300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.5564 0.1065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3715 -0.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5564 -1.1916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0264 -1.5281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1585 -0.8810 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.1410 0.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 -1.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0264 -2.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0607 1.0721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5031 0.4882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1402 0.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7549 0.7425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3082 1.1893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7509 0.8952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8134 0.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 0.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7461 0.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 3.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7581 -2.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 -2.9608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2788 -3.5243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6640 -3.2852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0708 -3.2788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5018 -2.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1298 -3.0732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.2547 -2.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6818 -4.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 -3.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8252 1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 2.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3651 -2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3431 -2.1388 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 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
1 18 1 0 0 0 0
8 19 1 0 0 0 0
3 20 1 0 0 0 0
21 15 1 0 0 0 0
22 23 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 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 19 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
28 31 1 0 0 0 0
34 39 1 0 0 0 0
16 40 1 0 0 0 0
25 41 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 1 0 0 0
44 45 1 1 0 0 0
46 45 1 1 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 43 1 0 0 0 0
43 49 1 0 0 0 0
44 50 1 0 0 0 0
45 51 1 0 0 0 0
46 42 1 0 0 0 0
35 52 1 0 0 0 0
52 53 1 0 0 0 0
48 54 1 0 0 0 0
54 55 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 54 55
M SBL 2 1 59
M SMT 2 CH2OH
M SVB 2 59 -2.3651 -2.3474
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 52 53
M SBL 1 1 57
M SMT 1 CH2OH
M SVB 1 57 2.8252 1.2173
S SKP 8
ID FL5FACGL0027
KNApSAcK_ID C00005453
NAME Quercetin 3-(2G-glucosylgentiobioside)
CAS_RN 55696-56-5
FORMULA C33H40O22
EXACTMASS 788.201122964
AVERAGEMASS 788.6575
SMILES O([C@H](O6)[C@@H](O)[C@H]([C@@H](O)C6CO)O)C[C@H]([C@@H]5O)O[C@H](C(C(O)5)O[C@H]([C@H](O)4)OC(CO)[C@H]([C@@H](O)4)O)OC(=C(c(c3)cc(c(c3)O)O)2)C(=O)c(c(O2)1)c(cc(O)c1)O
M END
