Mol:FL5FACGS0042
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 54 59 0 0 0 0 0 0 0 0999 V2000 | + | 54 59 0 0 0 0 0 0 0 0999 V2000 |
− | -2.9514 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9514 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9514 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9514 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3951 0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3951 0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.8388 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8388 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.8388 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8388 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3951 1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3951 1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2825 0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2825 0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7262 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7262 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7262 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7262 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2825 1.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2825 1.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2825 -0.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2825 -0.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0257 1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0257 1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5412 1.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5412 1.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1082 1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1082 1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1082 2.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1082 2.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5412 2.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5412 2.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0257 2.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0257 2.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3951 -0.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3951 -0.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7150 2.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7150 2.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1629 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1629 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5412 3.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5412 3.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6159 1.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6159 1.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6217 -0.8285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.6217 -0.8285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | 1.2499 -1.1912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.2499 -1.1912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 1.0505 -0.4937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.0505 -0.4937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.2499 0.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2499 0.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6217 0.5708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.6217 0.5708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 0.8209 -0.1267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.8209 -0.1267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 1.5913 -0.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5913 -0.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7830 -1.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7830 -1.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0983 -1.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0983 -1.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6708 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6708 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2193 -1.5708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.2193 -1.5708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.9565 -2.0260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.9565 -2.0260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.4619 -1.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4619 -1.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9703 -2.0260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.9703 -2.0260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 3.2331 -1.5708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.2331 -1.5708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.7277 -1.7152 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.7277 -1.7152 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 2.2634 -1.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2634 -1.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7640 -1.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7640 -1.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1750 -1.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1750 -1.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9703 -2.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9703 -2.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9108 -2.7745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.9108 -2.7745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | 2.2690 -3.2473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.2690 -3.2473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.7848 -3.0467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.7848 -3.0467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 3.2825 -3.0414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.2825 -3.0414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.9209 -2.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9209 -2.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3940 -2.8688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.3940 -2.8688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.4764 -2.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4764 -2.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1507 -3.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1507 -3.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0804 -3.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0804 -3.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6159 -2.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6159 -2.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4567 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4567 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6862 -3.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6862 -3.1577 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 |
− | 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 |
− | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
− | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
− | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
− | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
− | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
− | 1 22 1 0 0 0 0 | + | 1 22 1 0 0 0 0 |
− | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 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 28 1 1 0 0 0 | + | 27 28 1 1 0 0 0 |
− | 28 23 1 1 0 0 0 | + | 28 23 1 1 0 0 0 |
− | 28 29 1 0 0 0 0 | + | 28 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 |
− | 25 32 1 0 0 0 0 | + | 25 32 1 0 0 0 0 |
− | 27 20 1 0 0 0 0 | + | 27 20 1 0 0 0 0 |
− | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
− | 34 35 1 1 0 0 0 | + | 34 35 1 1 0 0 0 |
− | 35 36 1 1 0 0 0 | + | 35 36 1 1 0 0 0 |
− | 37 36 1 1 0 0 0 | + | 37 36 1 1 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 |
− | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
− | 38 40 1 0 0 0 0 | + | 38 40 1 0 0 0 0 |
− | 37 41 1 0 0 0 0 | + | 37 41 1 0 0 0 0 |
− | 36 42 1 0 0 0 0 | + | 36 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 52 1 0 0 0 0 | + | 46 52 1 0 0 0 0 |
− | 52 42 1 0 0 0 0 | + | 52 42 1 0 0 0 0 |
− | 34 31 1 0 0 0 0 | + | 34 31 1 0 0 0 0 |
− | 48 53 1 0 0 0 0 | + | 48 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 53 54 | + | M SAL 1 2 53 54 |
− | M SBL 1 1 58 | + | M SBL 1 1 58 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 58 2.1217 -2.1368 | + | M SVB 1 58 2.1217 -2.1368 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FACGS0042 | + | ID FL5FACGS0042 |
− | KNApSAcK_ID C00005458 | + | KNApSAcK_ID C00005458 |
− | NAME Quercetin 3-glucosyl-(1->6)-glucosyl-(1->4)-rhamnoside | + | NAME Quercetin 3-glucosyl-(1->6)-glucosyl-(1->4)-rhamnoside |
− | CAS_RN 59262-55-4 | + | CAS_RN 59262-55-4 |
− | FORMULA C33H40O21 | + | FORMULA C33H40O21 |
− | EXACTMASS 772.206208342 | + | EXACTMASS 772.206208342 |
− | AVERAGEMASS 772.6581 | + | AVERAGEMASS 772.6581 |
− | SMILES OC([C@H]5O)C([C@@H](O[C@@H]5CO[C@H](O6)[C@H]([C@@H](O)[C@H](C(CO)6)O)O)O[C@H](C(C)4)[C@@H](O)[C@H](O)[C@H](O4)OC(C(=O)3)=C(Oc(c23)cc(cc(O)2)O)c(c1)ccc(O)c1O)O | + | SMILES OC([C@H]5O)C([C@@H](O[C@@H]5CO[C@H](O6)[C@H]([C@@H](O)[C@H](C(CO)6)O)O)O[C@H](C(C)4)[C@@H](O)[C@H](O)[C@H](O4)OC(C(=O)3)=C(Oc(c23)cc(cc(O)2)O)c(c1)ccc(O)c1O)O |
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 -2.9514 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 1.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 -0.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 1.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 2.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 2.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 2.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 -0.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 2.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 3.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 1.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 -0.8285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2499 -1.1912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0505 -0.4937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2499 0.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 0.5708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8209 -0.1267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5913 -0.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -1.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -1.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 -1.5708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9565 -2.0260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4619 -1.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 -2.0260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2331 -1.5708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7277 -1.7152 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2634 -1.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 -1.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -1.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 -2.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 -2.7745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2690 -3.2473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7848 -3.0467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2825 -3.0414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9209 -2.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -2.8688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4764 -2.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 -3.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 -3.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6159 -2.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 -3.1577 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 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 3 18 1 0 0 0 0 19 15 1 0 0 0 0 20 8 1 0 0 0 0 4 3 1 0 0 0 0 16 21 1 0 0 0 0 1 22 1 0 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 28 23 1 1 0 0 0 28 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 27 20 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 33 1 0 0 0 0 33 39 1 0 0 0 0 38 40 1 0 0 0 0 37 41 1 0 0 0 0 36 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 52 1 0 0 0 0 52 42 1 0 0 0 0 34 31 1 0 0 0 0 48 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 53 54 M SBL 1 1 58 M SMT 1 CH2OH M SVB 1 58 2.1217 -2.1368 S SKP 8 ID FL5FACGS0042 KNApSAcK_ID C00005458 NAME Quercetin 3-glucosyl-(1->6)-glucosyl-(1->4)-rhamnoside CAS_RN 59262-55-4 FORMULA C33H40O21 EXACTMASS 772.206208342 AVERAGEMASS 772.6581 SMILES OC([C@H]5O)C([C@@H](O[C@@H]5CO[C@H](O6)[C@H]([C@@H](O)[C@H](C(CO)6)O)O)O[C@H](C(C)4)[C@@H](O)[C@H](O)[C@H](O4)OC(C(=O)3)=C(Oc(c23)cc(cc(O)2)O)c(c1)ccc(O)c1O)O M END