Mol:FL5FCACS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -0.7791 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 0.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 -1.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 -1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8842 1.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3325 -0.7739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8169 -1.3514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3013 -1.0420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6000 -1.1245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0950 -0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 -0.9389 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8842 -1.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -1.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 -0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 0.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 1.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 0.2529 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 3 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 13 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 2 23 1 0 0 0 0 8 29 1 0 0 0 0 1 30 1 0 0 0 0 30 31 1 0 0 0 0 25 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 32 33 M SBL 2 1 35 M SMT 2 CH2OH M SVB 2 35 -2.8542 -0.0439 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 OCH3 M SVB 1 33 -1.1364 0.7317 S SKP 8 ID FL5FCACS0001 KNApSAcK_ID C00006131 NAME Keyakinin;6-beta-D-Glucopyranosyl-3,4',5-trihydroxy-7-methoxyflavone;6-beta-D-Glucopyranosyl-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one CAS_RN 10515-26-1 FORMULA C22H22O11 EXACTMASS 462.116211546 AVERAGEMASS 462.40348000000006 SMILES c(c4OC)(c(O)c(C3=O)c(c4)OC(=C3O)c(c2)ccc(c2)O)[C@H](O1)[C@@H](O)[C@H]([C@H](C1CO)O)O M END