Mol:FLIFWYNF0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 36 0 0 0 0 0 0 0 0999 V2000 -1.8722 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 -0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 -0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 0.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 -1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 -0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 -1.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 0.5462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4495 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 1.2417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3496 0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4094 1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 -1.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 -1.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 -2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 1.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -1.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8308 -2.4252 0.0000 C 0 0 0 0 0 0 0 0 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 8 11 1 0 0 0 0 11 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 11 2 0 0 0 0 7 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 9 1 0 0 0 0 1 2 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 1 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 3 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 14 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 31 32 M SBL 3 1 35 M SMT 3 OCH3 M SVB 3 35 2.3356 -1.6315 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 29 30 M SBL 2 1 33 M SMT 2 OCH3 M SVB 2 33 1.1995 1.1263 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 27 28 M SBL 1 1 31 M SMT 1 OCH3 M SVB 1 31 1.0865 -1.9402 S SKP 8 ID FLIFWYNF0003 KNApSAcK_ID C00009609 NAME Villinol CAS_RN 65160-17-0 FORMULA C24H22O8 EXACTMASS 438.13146768 AVERAGEMASS 438.42668000000003 SMILES C(C(O1)Cc(c52)c1cc(O)c2C(=O)C(c34)=C(O5)C(Oc(cc(c(c4)OC)OC)3)OC)(C)=C M END