Mol:FL3FA9NC0004
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -4.7018 0.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1148 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 1.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0882 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3080 1.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 1.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5010 2.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2771 3.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6979 3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3426 3.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5666 3.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1457 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 -0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 -1.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 -0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -0.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9095 -2.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 -1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2491 -0.4088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0152 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 0.3637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 1.1389 0.0000 C 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 7 11 2 0 0 0 0 9 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 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 18 2 0 0 0 0 22 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 1 28 1 0 0 0 0 28 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 30 31 M SBL 3 1 33 M SMT 3 OCH3 M SVB 3 33 -0.64 -0.5166 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 28 29 M SBL 2 1 31 M SMT 2 OCH3 M SVB 2 31 -1.1171 1.2262 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 29 M SMT 1 OCH3 M SVB 1 29 -3.1554 -0.9174 S SKP 8 ID FL3FA9NC0004 KNApSAcK_ID C00004108 NAME Oppositin CAS_RN 151590-48-6 FORMULA C24H20O7 EXACTMASS 420.120902994 AVERAGEMASS 420.41139999999996 SMILES c(c3)(c(C(O4)=CC(C(OC)=C4C)=O)c(c(c23)C(C=C(O2)c(c1)cccc1)=O)OC)OC M END
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