Mol:FL63AGNN0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -2.9852 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 1.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 1.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 1.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 -0.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 1.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -1.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -0.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 -1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 0.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -2.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 -2.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 -1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 -1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -2.5917 0.0000 O 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 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 1 11 1 0 0 0 0 9 12 1 6 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 16 18 1 0 0 0 0 8 19 1 6 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 3 23 1 0 0 0 0 21 24 1 0 0 0 0 14 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 24 32 2 0 0 0 0 26 32 1 0 0 0 0 29 33 1 0 0 0 0 S SKP 8 ID FL63AGNN0002 KNApSAcK_ID C00008905 NAME Epigallocatechin 3-O-p-coumarate CAS_RN 89013-65-0 FORMULA C24H20O9 EXACTMASS 452.11073223799997 AVERAGEMASS 452.4102 SMILES O=C(C=Cc(c4)ccc(O)c4)OC(C2)C(c(c3)cc(c(c(O)3)O)O)Oc(c21)cc(cc(O)1)O M END