Mol:FL2FABGS0008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -1.0205 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 0.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -1.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 0.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 -0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 -0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0519 -0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 0.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1415 0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 0.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 -0.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3360 -0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 0.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 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 4 1 0 0 0 0 7 11 2 0 0 0 0 2 12 1 0 0 0 0 6 13 1 0 0 0 0 9 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 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 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 23 13 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 17 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 CH2OH M SBV 1 32 -5.6916 5.6420 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 34 M SMT 2 OCH3 M SBV 2 34 -5.4021 5.3966 S SKP 8 ID FL2FABGS0008 KNApSAcK_ID C00008435 NAME Puddumin B CAS_RN 28585-70-8 FORMULA C22H24O10 EXACTMASS 448.136946988 AVERAGEMASS 448.41996000000006 SMILES C(C1O)(C(C(OC1Oc(c4)cc(c(c4O)3)OC(CC3=O)c(c2)ccc(OC)c2)CO)O)O M END