Mol:FL5FACNSS011
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 1.8164 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 0.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 -2.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 0.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 -1.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -2.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 1.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 2.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 1.3734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 1.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 2.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 0.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 0.2067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5137 0.2067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 0.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 -0.3865 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 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 2 0 0 0 0 18 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 2 0 0 0 0 S SKP 8 ID FL5FACNSS011 KNApSAcK_ID C00013899 NAME Quercetin 7,4'-disulfate CAS_RN - FORMULA C15H10O12S3 EXACTMASS 477.933437854 AVERAGEMASS 478.4307 SMILES Oc(c1)c(ccc1C(O2)=C(O)C(=O)c(c(O)3)c(cc(c3)OS(=O)(=O)S)2)OS(O)(=O)=O M END
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