Mol:FL6DDAGI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 39 42 0 0 0 0 0 0 0 0999 V2000 -0.6213 -0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 -0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 -0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 -0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 -0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 -0.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 -0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 -0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 -1.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 0.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -0.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 1.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 1.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2344 -0.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8632 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 -0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -0.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7482 -0.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4419 -0.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 -0.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7482 0.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 -1.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 -1.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -1.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 0.2367 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 9 11 1 6 0 0 0 11 12 2 0 0 0 0 12 13 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 11 1 0 0 0 0 8 17 1 1 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 20 1 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 1 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 24 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 20 1 0 0 0 0 14 33 1 0 0 0 0 3 34 1 0 0 0 0 34 35 1 0 0 0 0 7 36 1 1 0 0 0 36 37 1 0 0 0 0 29 38 1 0 0 0 0 38 39 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 34 35 M SBL 1 1 37 M SMT 1 OCH3 M SBV 1 37 -6.3466 3.3738 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 36 37 M SBL 2 1 39 M SMT 2 OCH3 M SBV 2 39 -6.3749 3.3901 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 38 39 M SBL 3 1 41 M SMT 3 ^CH2OH M SBV 3 41 -6.3369 4.3348 S SKP 8 ID FL6DDAGI0001 KNApSAcK_ID C00009032 NAME 3,7-Dihydroxy-4,5-dimethoxy-8-prenylflavan 7-O-beta-D-glucopyranoside CAS_RN 118555-86-5 FORMULA C28H36O11 EXACTMASS 548.225761994 AVERAGEMASS 548.57884 SMILES C(Oc(c2)c(CC=C(C)C)c(O3)c(C(OC)C(O)C3c(c4)ccc(O)c4)c(OC)2)(O1)C(O)C(O)C(C(CO)1)O M END