Mol:Licoricesaponin L3
From Metabolomics.JP
ACD/Labs02080817262D 69 76 0 0 1 0 0 0 0 0 1 V2000 22.0812 -20.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4112 -20.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4150 -21.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0787 -22.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0749 -21.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4086 -22.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0850 -22.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0805 -24.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4149 -24.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4143 -20.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3593 -9.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3593 -10.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3133 -10.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2674 -10.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2674 -9.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3133 -8.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2214 -10.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1755 -10.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1755 -9.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2214 -8.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1296 -8.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1296 -7.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1755 -7.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2214 -7.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0836 -9.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0377 -8.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0377 -7.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0836 -7.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9918 -7.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9918 -5.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0377 -5.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0836 -5.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4869 -4.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9918 -8.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1755 -8.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2674 -8.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7625 -11.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8641 -11.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4052 -10.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1296 -9.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4263 -14.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7562 -14.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4123 -13.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7524 -13.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4085 -12.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7384 -12.1585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7449 -14.6556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4022 -10.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4195 -13.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5509 -10.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2473 -10.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7439 -15.7918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7693 -18.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0992 -18.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7553 -17.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0954 -17.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7515 -16.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0814 -16.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7926 -17.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0698 -20.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1436 -7.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2954 -7.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4472 -7.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2955 -5.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7726 -4.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1800 -3.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1000 -4.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1941 -11.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0803 -16.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 2 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 3 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 11 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 15 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 24 20 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 28 1 0 0 0 0 31 33 1 6 0 0 0 27 34 1 1 0 0 0 19 35 1 1 0 0 0 15 36 1 1 0 0 0 13 37 1 6 0 0 0 13 38 1 1 0 0 0 12 39 1 1 0 0 0 21 40 1 6 0 0 0 44 41 1 0 0 0 0 42 41 1 0 0 0 0 45 44 1 0 0 0 0 43 42 1 0 0 0 0 46 45 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 48 45 1 0 0 0 0 49 41 1 0 0 0 0 48 50 2 0 0 0 0 48 51 1 0 0 0 0 52 42 1 0 0 0 0 56 53 1 0 0 0 0 54 53 1 0 0 0 0 57 56 1 0 0 0 0 55 54 1 0 0 0 0 58 57 1 0 0 0 0 58 55 1 0 0 0 0 59 53 1 0 0 0 0 52 55 1 0 0 0 0 39 43 1 0 0 0 0 22 23 2 0 0 0 0 24 23 1 0 0 0 0 22 28 1 0 0 0 0 60 54 1 0 0 0 0 5 60 1 0 0 0 0 29 61 1 1 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 66 65 2 0 0 0 0 31 65 1 1 0 0 0 65 67 1 0 0 0 0 38 68 1 0 0 0 0 69 56 1 0 0 0 0 S SKP 5 ID Licoricesaponin L3 FORMULA C49H76O20 EXACTMASS 984.4929948719999 AVERAGEMASS 985.11574 SMILES O(C1OC(C(O)8)C(OCC8O)OC(C(OC(C3)C(C(C7)C(C)(C(C(C7)6C)CC=C(C(C)64)C(C5)C(C)(C(CC(C(O)=O)5C)OC(C)=O)CC4)C3)(CO)C)2)C(O)C(C(C(O)=O)O2)O)C(C)C(C(C1O)O)O M END
