Mol:FL5FACGL0018
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -2.5360 -1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 -1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9797 -2.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 -1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 -1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9797 -0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -2.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -0.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -2.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 -1.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9797 -2.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 0.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -2.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 -0.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 0.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 -1.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9619 -2.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 -2.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -2.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 -1.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 -2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 -1.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 -1.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 -2.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 1.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 2.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 2.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 1.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 -2.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 -2.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 2.0854 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 22 35 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 1 SUP M SLB 1 1 1 M SAL 1 2 41 42 M SBL 1 1 45 M SMT 1 CH2OH M SBV 1 45 -6.8295 6.2193 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 SBV 2 47 -6.7635 6.8130 S SKP 8 ID FL5FACGL0018 KNApSAcK_ID C00005435 NAME Quercetin 3,3'-diglucoside CAS_RN 20188-84-5 FORMULA C27H30O17 EXACTMASS 626.148299534 AVERAGEMASS 626.5169000000001 SMILES O=C(C(OC(C(O)5)OC(C(C(O)5)O)CO)=1)c(c(O)4)c(cc(O)c4)OC(c(c2)ccc(c2OC(O3)C(O)C(C(O)C(CO)3)O)O)1 M END
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