Mol:FL1DACCS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 0 0 0 0 0 0999 V2000 -1.2323 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 0.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 0.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -0.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -0.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 1.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 -0.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -0.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 -0.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 0.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2316 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 0.1815 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 9 5 1 0 0 0 0 7 10 2 0 0 0 0 3 11 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 15 18 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 2 22 1 0 0 0 0 1 28 1 0 0 0 0 8 29 1 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 24 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 31 32 M SBL 1 1 33 M SMT 1 ^CH2OH M SBV 1 33 -6.6797 8.0128 S SKP 8 ID FL1DACCS0001 KNApSAcK_ID C00006096 NAME Aspalathin;3-(3,4-Dihydroxyphenyl)-1-(3-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-propanone CAS_RN 6027-43-6 FORMULA C21H24O11 EXACTMASS 452.13186161 AVERAGEMASS 452.40866 SMILES c(c(O)1)(O)ccc(CCC(=O)c(c2O)c(O)cc(c2C(C(O)3)OC(CO)C(O)C3O)O)c1 M END