Mol:FL3FACCS0056
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 1.9761 1.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 2.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 1.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 2.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8818 1.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8818 1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 0.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7775 2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 1.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 3.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7775 3.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 3.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 -0.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 2.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 1.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7350 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 0.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 1.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 2.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2182 0.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 0.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 -1.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 -2.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 -2.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7466 -2.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -2.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 -3.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -2.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 -0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1694 0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 0.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 5 11 2 0 0 0 0 1 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 15 18 1 0 0 0 0 10 19 1 0 0 0 0 8 20 1 0 0 0 0 14 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 25 9 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 35 40 1 0 0 0 0 33 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 24 1 0 0 0 0 S SKP 8 ID FL3FACCS0056 KNApSAcK_ID C00014098 NAME Isoorientin 2''-O-gallate CAS_RN 438000-11-4 FORMULA C28H24O15 EXACTMASS 600.111520098 AVERAGEMASS 600.48116 SMILES c(c5O)(ccc(c5)C(O1)=CC(=O)c(c(O)2)c1cc(O)c(C(O3)C(OC(c(c4)cc(O)c(O)c4O)=O)C(O)C(C(CO)3)O)2)O M END
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