Mol:FL3FCACS0031
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 38 41 0 0 0 0 0 0 0 0999 V2000 1.3319 -0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 -0.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 -0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 -1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 -2.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 -0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 0.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 -2.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 1.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 0.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 0.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 1.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 2.5365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 2.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 2.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 -0.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 1.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5335 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 -0.1852 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 20 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 28 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 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 FL3FCACS0031 KNApSAcK_ID C00014094 NAME Isoswertisin 2''-O-(2'''-methylbutyrate) CAS_RN 681152-39-6 FORMULA C27H30O11 EXACTMASS 530.1788118019999 AVERAGEMASS 530.5205000000001 SMILES OC(C4O)C(OC(C4OC(C(C)CC)=O)c(c1OC)c(O2)c(C(=O)C=C(c(c3)ccc(O)c3)2)c(O)c1)CO M END