Mol:FL2FAACS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -1.9630 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -1.1417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2941 -0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -2.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 0.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 -0.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 1.8640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7669 1.4052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5099 0.7446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5031 0.1071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0397 0.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 1.1483 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6713 2.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 2.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -2.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 2.0635 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 1 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 6 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 1 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 6 23 1 0 0 0 0 3 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 CH2OH M SVB 1 33 -0.8179 1.1741 S SKP 8 ID FL2FAACS0002 KNApSAcK_ID C00006092 NAME Isohemiphloin;(S)-8-beta-D-Glucopyranosyl-4',5,7-trihydroxyflavanone;(2S)-8-beta-D-Glucopyranosyl-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one CAS_RN 3682-02-8 FORMULA C21H22O10 EXACTMASS 434.121296924 AVERAGEMASS 434.39338 SMILES [C@H]([C@@H](O)1)(c(c(O)4)c(O2)c(c(O)c4)C(=O)C[C@H]2c(c3)ccc(O)c3)OC(CO)[C@H](O)[C@@H]1O M END