Mol:Limonin
From Metabolomics.JP
ACD/Labs11180719183D 37 43 0 0 1 0 0 0 0 0 1 V2000 18.9386 -17.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9386 -19.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7867 -17.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7867 -19.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6349 -17.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6349 -19.1568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0905 -15.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0905 -17.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9386 -15.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7868 -15.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3942 -15.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3942 -17.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2423 -15.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2423 -17.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4831 -17.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2681 -17.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3440 -15.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3781 -16.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0429 -15.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7866 -21.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0904 -18.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3825 -14.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8415 -13.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5188 -13.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9773 -15.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9888 -14.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5304 -12.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2653 -13.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2770 -12.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9299 -12.6008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.6835 -15.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2195 -13.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2422 -19.1568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7867 -18.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9386 -16.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2423 -16.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3942 -14.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 1 8 1 0 0 0 0 10 9 1 0 0 0 0 3 1 1 0 0 0 0 3 10 1 0 0 0 0 12 11 1 0 0 0 0 14 12 1 0 0 0 0 8 14 1 0 0 0 0 8 7 1 0 0 0 0 7 13 1 0 0 0 0 9 7 1 0 0 0 0 16 15 2 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 19 18 1 0 0 0 0 5 15 1 1 0 0 0 4 20 2 0 0 0 0 1 21 1 6 0 0 0 2 21 1 6 0 0 0 22 11 1 0 0 0 0 13 11 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 13 25 1 6 0 0 0 24 13 1 0 0 0 0 26 25 1 0 0 0 0 27 24 1 0 0 0 0 28 26 1 0 0 0 0 28 27 1 0 0 0 0 28 29 2 0 0 0 0 24 30 1 1 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 14 33 2 0 0 0 0 3 34 1 1 0 0 0 8 35 1 6 0 0 0 7 36 1 1 0 0 0 11 37 1 1 0 0 0 S SKP 5 ID Limonin FORMULA C26H30O8 EXACTMASS 470.194067936 AVERAGEMASS 470.5116 SMILES C(C721)(CCC(C(C)57)(C(C6)(C4([H])CC(O6)=O)C(CC5=O)([H])C(C)(C)O4)[H])(C(c(c3)coc3)OC(=O)C(O2)1)C M END
