Mol:FL5FECGA0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -2.8858 -0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 -1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 -0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 -1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6605 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6605 -0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 -1.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 0.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -0.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 0.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4419 0.1903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 -1.3234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 -0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 -1.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 -1.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 -0.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 1.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 -1.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 -0.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 -0.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 -1.8268 0.0000 O 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 1 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 25 27 1 0 0 0 0 21 19 1 0 0 0 0 19 8 1 0 0 0 0 23 22 1 1 0 0 0 15 28 1 0 0 0 0 3 29 1 0 0 0 0 16 30 1 0 0 0 0 24 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 23 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 ^OCH3 M SBV 1 35 -6.0092 5.4263 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 34 35 M SBL 2 1 37 M SMT 2 CH2OH M SBV 2 37 -4.5498 5.4240 S SKP 8 ID FL5FECGA0001 KNApSAcK_ID C00005638 NAME Patuletin 3-galactoside CAS_RN 35399-34-9 FORMULA C22H22O13 EXACTMASS 494.10604078999995 AVERAGEMASS 494.40228 SMILES O(C(=C(c(c4)cc(c(O)c4)O)3)C(=O)c(c2O3)c(c(OC)c(c2)O)O)C(O1)C(O)C(C(C(CO)1)O)O M END