Mol:FL3FACCS0063
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 38 41 0 0 0 0 0 0 0 0999 V2000 1.1303 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 -0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 -0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 -2.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 0.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 -2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -0.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 1.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 0.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 2.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 0.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0975 1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 1.7995 0.0000 C 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 22 29 1 0 0 0 0 23 30 1 0 0 0 0 31 28 1 0 0 0 0 7 25 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 34 24 1 0 0 0 0 S SKP 8 ID FL3FACCS0063 KNApSAcK_ID C00014105 NAME Orientin 2''-O-(2'''-methylbutyrate) CAS_RN 681152-44-3 FORMULA C26H28O12 EXACTMASS 532.15807636 AVERAGEMASS 532.49332 SMILES c(c3C(O4)C(C(C(C4CO)O)O)OC(C(C)CC)=O)(O)cc(c(c23)C(C=C(O2)c(c1)ccc(O)c1O)=O)O M END
</pre>