Mol:FL5FACGS0053
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -4.3581 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3581 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 0.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 -1.4232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 -1.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3084 1.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8530 0.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 -1.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 2.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 1.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 0.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 1.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 1.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 0.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 0.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 -1.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 -1.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 -0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 -0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8530 -0.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8530 -1.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 -2.1225 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 1 1 0 0 0 0 21 8 1 0 0 0 0 4 3 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 26 32 1 0 0 0 0 24 19 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 40 42 1 0 0 0 0 39 43 1 0 0 0 0 38 44 1 0 0 0 0 S SKP 8 ID FL5FACGS0053 KNApSAcK_ID C00005970 NAME Quercetin 4'-(6''-galloylglucoside) CAS_RN 149998-41-4 FORMULA C28H24O16 EXACTMASS 616.1064347199999 AVERAGEMASS 616.48056 SMILES c(c5O)c(O)cc(c15)OC(c(c4)cc(O)c(c4)OC(C2O)OC(COC(=O)c(c3)cc(O)c(c(O)3)O)C(C(O)2)O)=C(O)C1=O M END
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