Mol:FL5FFCNSS002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 35 0 0 0 0 0 0 0 0999 V2000 -2.1546 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 -1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 -1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 -0.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 -2.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 -2.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 0.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8873 -1.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 -1.8858 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 -1.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 -1.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 -2.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 1.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 2.0025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 2.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 2.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 2.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -0.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 0.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 1.1291 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 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 3 18 1 0 0 0 0 19 15 1 0 0 0 0 4 3 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 8 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 16 25 1 0 0 0 0 1 30 1 0 0 0 0 30 31 1 0 0 0 0 6 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 32 33 M SBL 2 1 34 M SMT 2 OCH3 M SVB 2 34 -1.3433 0.2191 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 -2.5118 -0.043 S SKP 8 ID FL5FFCNSS002 KNApSAcK_ID C00006077 NAME Gossypetin 7,8-dimethyl ether 3,3'-disulfate;2-[4-Hydroxy-3-(sulfooxy)phenyl]-5-hydroxy-7,8-dimethoxy-3-(sulfooxy)-4H-1-benzopyran-4-one CAS_RN 164163-87-5 FORMULA C17H14O14S2 EXACTMASS 505.982496536 AVERAGEMASS 506.41666000000004 SMILES COc(c3)c(OC)c(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(c(O)c2)OS(O)(=O)=O M END