Mol:Licoricesaponin A3
From Metabolomics.JP
Untitled Document-2 ChemDraw12080908262D 69 76 0 0 0 0 0 0 0 0999 V2000 75.7899 102.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.7899 101.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.5043 101.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.2188 101.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.2188 102.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.5043 102.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.9333 101.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.6477 101.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.6477 102.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.9333 102.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.3622 102.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.3622 103.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.6477 103.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.9333 103.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.0767 102.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.7911 102.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.7911 103.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.0767 103.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.5056 103.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.5056 104.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.7911 105.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.0767 104.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.3786 105.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.2036 105.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.5056 103.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.6477 103.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.2188 103.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.0918 100.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.9168 100.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.0754 101.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73.3048 100.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.6242 100.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.3048 99.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.3700 99.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.0778 100.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.3700 100.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 72.6242 99.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73.3048 100.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 72.5829 98.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.9023 97.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.5829 97.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.6481 97.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.3559 97.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.6481 98.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.9023 97.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73.6481 96.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 72.5829 98.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 77.2188 103.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 74.3700 98.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 83.7876 105.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.6430 105.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.4175 106.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.5749 106.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.7021 106.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.9450 105.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 85.0821 105.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 83.9898 107.2576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 84.0286 105.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 79.3622 101.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.0286 105.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 80.7911 106.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 79.8204 92.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.5349 92.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 79.1059 92.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 80.5423 94.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.2568 94.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 79.8278 94.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -84.2645 -107.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -85.0821 -107.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 11 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 12 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 21 23 1 6 21 24 1 1 17 25 1 1 9 26 1 1 5 27 1 1 3 28 1 6 3 29 1 1 2 30 1 1 31 32 1 0 32 33 1 1 33 34 1 1 35 34 1 1 35 36 1 0 31 36 1 0 32 37 1 0 33 38 1 0 30 35 1 0 39 40 1 0 40 41 1 1 41 42 1 1 43 42 1 1 43 44 1 0 39 44 1 0 40 45 1 0 42 46 1 0 41 47 1 0 14 48 2 0 34 49 1 0 49 43 1 0 50 51 1 0 51 52 1 1 52 53 1 1 54 53 1 1 54 55 1 0 50 55 1 0 51 56 1 0 53 57 1 0 52 58 1 0 11 59 1 6 24 60 1 0 24 61 2 0 54 60 1 0 39 62 1 0 62 63 2 0 62 64 1 0 31 65 1 0 65 66 2 0 65 67 1 0 50 68 1 0 68 69 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 62 63 64 M SBL 1 1 69 M SMT 1 COOH M SCL 1 M SBV 1 69 -7.2375 6.4462 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 65 66 67 M SBL 2 1 72 M SMT 2 COOH M SCL 2 M SBV 2 72 -7.2375 6.4462 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 68 69 M SBL 3 1 75 M SMT 3 ^CH2OH M SCL 3 M SBV 3 75 168.0522 212.5126 S SKP 5 ID Licoricesaponin A3 FORMULA C48H72O21 EXACTMASS 984.456609366 AVERAGEMASS 985.07268 SMILES C(C86)(=C1)C(CCC(CCC(C)(C8)C(OC(O7)C(C(C(O)C7CO)O)O)=O)6C)(C)C(C)(C2)C(C(C)(C5)C(C(C(C5)OC(C(OC(C4O)OC(C(C(O)4)O)C(O)=O)3)OC(C(O)C(O)3)C(O)=O)(C)C)C2)C(=O)1 M END
