Mol:D-Galacturonic acid.mol
From Metabolomics.JP
metabolomics.jp 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 10 11 1 0 10 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 10 16 1 0 16 17 2 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 12 M SMT 1 COOH M SBV 1 12 0.0000 0.8250 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 16 17 M SBL 2 1 15 M SMT 2 CHO M SBV 2 15 0.0000 -0.8250 S SKP 6 AUTODRAW FALSE ID D-Galacturonic acid.mol FORMULA C6H10O7 EXACTMASS 194.042652674 AVERAGEMASS 194.1394 SMILES O=CC([H])(O)C([H])(O)C([H])(O)C([H])(O)C(O)=O M END