Mol:FLIAACCS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -0.5905 0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 0.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 -1.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -1.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 -0.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 -0.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 -1.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 -1.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2572 -1.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 -1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -1.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 -0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2572 -0.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 -1.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 -0.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 0.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3467 1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7931 0.7701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3467 1.5587 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 3 12 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 1 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 2 16 1 0 0 0 0 1 22 1 0 0 0 0 18 23 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 29 8 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 S SKP 8 ID FLIAACCS0004 KNApSAcK_ID C00006157 NAME Orobol 6-C-(6''-acetylglucoside) CAS_RN 118949-91-0 FORMULA C23H22O12 EXACTMASS 490.111126168 AVERAGEMASS 490.41358 SMILES C(=C4)(C(c(c(O4)2)c(c(C(C(O)3)OC(COC(C)=O)C(C(O)3)O)c(O)c2)O)=O)c(c1)ccc(c1O)O M END