Mol:FL5FACGS0104
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 56 61 0 0 0 0 0 0 0 0999 V2000 4.2899 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 -0.5608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 -0.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 2.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 3.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 -1.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 -1.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 -1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 -0.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 -1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 -1.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 -2.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 -2.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -1.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1999 -2.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 -3.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -2.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 -1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 -1.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 -2.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1999 -3.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -3.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 -2.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 -2.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 -1.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 -0.8653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 -1.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -2.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 -2.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 -1.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 -1.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7724 -2.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 -3.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 -3.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 -2.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7718 -0.8643 0.0000 O 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 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 9 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 10 1 0 0 0 0 14 18 1 0 0 0 0 11 17 2 0 0 0 0 12 19 1 0 0 0 0 16 20 1 0 0 0 0 5 21 1 0 0 0 0 4 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 39 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 30 1 0 0 0 0 26 19 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 49 1 0 0 0 0 52 55 1 0 0 0 0 51 56 1 0 0 0 0 44 40 1 0 0 0 0 S SKP 8 ID FL5FACGS0104 KNApSAcK_ID C00013876 NAME Madreselvin B;Quercetin 3-(6'''-caffeoylgentiobioside);2-(3,4-Dihydroxyphenyl)-3-[[6-O-[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one CAS_RN 188682-90-8 FORMULA C36H36O20 EXACTMASS 788.179993592 AVERAGEMASS 788.65904 SMILES C(C4O)(COC(O5)C(C(C(O)C5COC(C=Cc(c6)ccc(O)c6O)=O)O)O)OC(C(O)C4O)OC(C2=O)=C(Oc(c3)c2c(cc3O)O)c(c1)ccc(O)c1O M END