Mol:FL5FCCNSS002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 37 0 0 0 0 0 0 0 0999 V2000 -2.6264 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0701 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0701 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 0.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 -1.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 2.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -0.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 -1.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -1.2692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 -0.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -1.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 1.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 1.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 1.5634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 2.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 1.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -1.7237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 -1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 -1.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -1.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -2.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 0.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 1.8253 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 16 18 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 8 19 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 25 26 1 0 0 0 0 24 26 1 0 0 0 0 15 24 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 2 0 0 0 0 33 29 1 0 0 0 0 30 3 1 0 0 0 0 1 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 34 35 M SBL 1 1 36 M SMT 1 OCH3 M SVB 1 36 -2.9836 0.9593 S SKP 8 ID FL5FCCNSS002 KNApSAcK_ID C00004967 NAME Rhamnetin 3,5,4'-tri-O-sulfate CAS_RN - FORMULA C16H12O16S3 EXACTMASS 555.928746406 AVERAGEMASS 556.45488 SMILES COc(c3)cc(OS(O)(=O)=O)c(c32)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(O)c(c1)OS(O)(=O)=O M END