Mol:FL3FACCS0035
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -0.3017 1.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 0.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 0.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 1.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 1.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 0.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 1.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 1.7175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -0.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 1.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 1.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 1.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 2.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 2.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 2.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 0.7776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1126 0.1382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5970 0.4476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9370 0.3238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3907 0.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 0.5507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0927 0.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 -0.2044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 -0.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 3.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 -1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8554 -1.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0081 -1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 -0.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 -2.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5173 -2.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -2.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -2.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5173 -2.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 -3.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 1.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 1.7340 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 3 4 1 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 3 11 1 0 0 0 0 1 12 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 13 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 2 1 0 0 0 0 17 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 7 33 2 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 38 41 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 42 43 M SBL 1 1 46 M SMT 1 CH2OH M SVB 1 46 -2.1487 1.4378 S SKP 8 ID FL3FACCS0035 KNApSAcK_ID C00006298 NAME Isoorientin 2''-O-(E)-p-coumarate CAS_RN 73328-49-1 FORMULA C30H26O13 EXACTMASS 594.137340918 AVERAGEMASS 594.51964 SMILES O=C(C=Cc(c5)ccc(c5)O)O[C@H]([C@@H]1c(c4O)c(c(c(c4)3)C(=O)C=C(O3)c(c2)cc(O)c(O)c2)O)[C@H]([C@H](C(O1)CO)O)O M END
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