Mol:FL5FECGS0006
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -1.9173 0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 0.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -0.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 1.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 1.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 1.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 0.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -0.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -0.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 1.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 2.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 -1.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -2.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 -1.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -0.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 -0.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 -0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 -0.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -2.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 -2.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -1.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 0.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 -0.3124 0.0000 C 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 9 12 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 1 18 1 0 0 0 0 8 19 1 0 0 0 0 3 20 1 0 0 0 0 21 15 1 0 0 0 0 16 22 1 0 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 28 23 1 1 0 0 0 28 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 27 19 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 33 34 M SBL 1 1 36 M SMT 1 ^OCH3 M SBV 1 36 -8.4439 5.1150 S SKP 8 ID FL5FECGS0006 KNApSAcK_ID C00005640 NAME Patuletin 3-rhamnoside CAS_RN 60048-92-2 FORMULA C22H22O12 EXACTMASS 478.111126168 AVERAGEMASS 478.40288000000004 SMILES OC(C1OC(=C(c(c4)cc(c(O)c4)O)3)C(=O)c(c2O3)c(c(OC)c(c2)O)O)C(C(O)C(C)O1)O M END
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