Mol:FL3FAACS0087
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 42 46 0 0 0 0 0 0 0 0999 V2000 2.2877 -0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 -0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 -2.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8035 -0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8035 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -2.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 -0.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 0.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 0.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2578 1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2155 2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 2.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 2.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2155 2.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7478 1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4686 1.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4816 0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 -0.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2015 0.1436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1756 1.7923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 2.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 1.3243 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 21 22 1 1 0 0 0 22 23 1 1 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 21 1 0 0 0 0 26 27 1 0 0 0 0 27 30 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 7 24 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 34 39 1 0 0 0 0 32 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 23 1 0 0 0 0 S SKP 8 ID FL3FAACS0087 KNApSAcK_ID C00014088 NAME Vitexin 2''-O-gallate CAS_RN 267883-59-0 FORMULA C28H24O14 EXACTMASS 584.116605476 AVERAGEMASS 584.48176 SMILES C(C(c(c(O)5)c(O3)c(c(c5)O)C(=O)C=C3c(c4)ccc(c4)O)2)(C(O)C(O)C(CO)O2)OC(=O)c(c1)cc(O)c(O)c1O M END
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