Mol:Catalpol
From Metabolomics.JP
ACD/Labs11200717122D 28 31 0 0 1 0 0 0 0 0 1 V2000 26.7103 -9.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7103 -10.7442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5584 -8.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5584 -11.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4066 -9.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8622 -7.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8622 -8.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7103 -6.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5585 -7.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0141 -5.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0141 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8622 -4.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7104 -5.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3178 -5.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3178 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1659 -4.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1659 -3.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0141 -4.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.9738 -8.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4066 -10.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5583 -12.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4065 -13.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2549 -11.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2548 -8.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4696 -6.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0243 -10.3756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.6620 -8.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9467 -8.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 6 0 0 0 1 7 1 0 0 0 0 3 9 1 1 0 0 0 12 10 1 0 0 0 0 6 11 1 0 0 0 0 13 12 2 0 0 0 0 8 6 1 0 0 0 0 8 13 1 0 0 0 0 16 14 1 0 0 0 0 10 16 1 0 0 0 0 11 10 1 0 0 0 0 11 15 1 0 0 0 0 16 17 1 6 0 0 0 10 18 1 6 0 0 0 11 19 1 6 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 20 5 1 0 0 0 0 4 21 1 6 0 0 0 20 4 1 0 0 0 0 22 21 1 0 0 0 0 20 23 1 1 0 0 0 5 24 1 6 0 0 0 15 14 1 0 0 0 0 15 25 1 6 0 0 0 14 25 1 6 0 0 0 1 26 1 1 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 S SKP 5 ID Catalpol FORMULA C16H24O9 EXACTMASS 360.14203236599997 AVERAGEMASS 360.35636 SMILES OCC(C(O)4)OC([H])(C(O)C(O)4)OC(O3)C([H])(C([H])(C=C3)2)C(CC)(O1)C1C(O)2 M END