Mol:FL5FEANI0005
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 31 33 0 0 0 0 0 0 0 0999 V2000 -2.9262 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 -1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 -0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 -1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5084 -2.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5047 -0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 -0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1429 -1.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6167 -1.9316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 -0.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 -1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2611 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8545 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9115 -2.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3752 -2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7819 -2.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 -0.1090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4002 -2.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3906 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9826 -1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5176 -1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1082 -1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4608 -0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0192 -0.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5047 -2.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1805 -2.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 -1.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9061 -0.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7252 0.2240 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 3 18 1 0 0 0 0 1 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 8 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 32 M SMT 3 OCH3 M SVB 3 32 -0.2962 -0.6761 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 28 29 M SBL 2 1 30 M SMT 2 OCH3 M SVB 2 30 -3.4461 -0.3996 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 28 M SMT 1 OCH3 M SVB 1 28 1.7504 1.4543 S SKP 8 ID FL5FEANI0005 KNApSAcK_ID C00005019 NAME Aliarin 4'-methyl ether;5,7-Dihydroxy-2-[3-(4-hydroxy-3-methylbutyl)-4-methoxyphenyl]-3,6-dimethoxy-4H-1-benzopyran-4-one CAS_RN 88048-20-8 FORMULA C23H26O8 EXACTMASS 430.162767808 AVERAGEMASS 430.44774 SMILES O(C)C(=C2c(c3)cc(CCC(C)(C)O)c(OC)c3)C(=O)c(c(O2)1)c(c(OC)c(c1)O)O M END
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