Mol:FL3FACCS0046
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 45 49 0 0 0 0 0 0 0 0999 V2000 -0.6182 1.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 2.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 2.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 3.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 2.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 2.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 1.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 2.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 2.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 3.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 2.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 0.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 3.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 3.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 1.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 0.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 1.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4724 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 0.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 0.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 0.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 1.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1956 1.7855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 0.0787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -0.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 2.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -1.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 -2.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -3.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -2.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -3.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -3.1610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6345 -3.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 2 0 0 0 0 6 1 1 0 0 0 0 2 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 3 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 14 17 1 0 0 0 0 10 18 2 0 0 0 0 4 19 1 0 0 0 0 6 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 1 24 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 15 35 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 39 42 1 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 34 45 2 0 0 0 0 45 36 1 0 0 0 0 S SKP 8 ID FL3FACCS0046 KNApSAcK_ID C00011122 NAME 2''-O-Feruloylorientin CAS_RN 861691-33-0 FORMULA C31H28O14 EXACTMASS 624.147905604 AVERAGEMASS 624.5456200000001 SMILES C(O1)(CO)C(O)C(O)C(OC(C=Cc(c5)cc(OC)c(c5)O)=O)C(c(c4O)c(c3c(c4)O)OC(=CC3=O)c(c2)cc(c(O)c2)O)1 M END
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