Mol:FL5FACGL0015
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -1.2668 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 -0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -1.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 1.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 -1.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9313 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 1.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 -0.8677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1692 -1.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7477 -1.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 -1.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6306 -0.8677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0521 -1.0330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9114 -1.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 -0.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -0.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9005 0.1304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5293 -0.3595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9948 -0.1517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4791 -0.1461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8539 0.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 -0.0180 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4716 0.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 -0.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 -1.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 -2.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4685 1.0897 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 1 21 1 0 0 0 0 16 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 1 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 1 0 0 0 0 24 20 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 21 1 0 0 0 0 26 41 1 0 0 0 0 41 42 1 0 0 0 0 37 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 43 44 M SBL 2 1 47 M SMT 2 CH2OH M SVB 2 47 -3.5117 0.7991 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 41 42 M SBL 1 1 45 M SMT 1 CH2OH M SVB 1 45 3.6827 -1.362 S SKP 8 ID FL5FACGL0015 KNApSAcK_ID C00005427 NAME Quercetin 3,7-diglucoside CAS_RN 6892-74-6 FORMULA C27H30O17 EXACTMASS 626.148299534 AVERAGEMASS 626.5169000000001 SMILES O=C(c31)C(O[C@@H](C(O)5)O[C@@H]([C@@H](C(O)5)O)CO)=C(c(c4)ccc(O)c4O)Oc1cc(cc3O)O[C@@H]([C@@H](O)2)OC(CO)[C@H](O)[C@@H]2O M END
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