Mol:Licoricesaponin D3
From Metabolomics.JP
ACD/Labs02080818092D 71 78 0 0 1 0 0 0 0 0 1 V2000 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 -19.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0992 -19.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7553 -18.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0954 -18.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7515 -16.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0814 -16.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7926 -17.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7144 -15.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5444 -15.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8472 -14.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0839 -19.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6921 -4.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0165 -3.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0220 -4.1916 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 24.7252 -20.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0552 -20.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0590 -21.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7227 -23.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7189 -21.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0526 -23.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0583 -20.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0848 -19.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7114 -21.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0920 -21.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6951 -23.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 18 1 0 0 0 0 21 23 1 6 0 0 0 17 24 1 1 0 0 0 9 25 1 1 0 0 0 5 26 1 1 0 0 0 3 27 1 6 0 0 0 3 28 1 1 0 0 0 2 29 1 1 0 0 0 11 30 1 6 0 0 0 34 31 1 0 0 0 0 32 31 1 0 0 0 0 35 34 1 0 0 0 0 33 32 1 0 0 0 0 36 35 1 0 0 0 0 36 33 1 0 0 0 0 37 34 1 0 0 0 0 38 35 1 0 0 0 0 39 31 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 42 32 1 0 0 0 0 46 43 1 0 0 0 0 44 43 1 0 0 0 0 47 46 1 0 0 0 0 45 44 1 0 0 0 0 48 47 1 0 0 0 0 48 45 1 0 0 0 0 49 43 1 0 0 0 0 50 47 1 0 0 0 0 51 50 1 0 0 0 0 50 52 2 0 0 0 0 53 46 1 0 0 0 0 42 45 1 0 0 0 0 29 33 1 0 0 0 0 12 13 2 0 0 0 0 14 13 1 0 0 0 0 12 18 1 0 0 0 0 55 54 2 0 0 0 0 21 54 1 1 0 0 0 54 56 1 0 0 0 0 19 57 1 1 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 63 61 1 0 0 0 0 62 61 1 0 0 0 0 64 63 1 0 0 0 0 65 62 1 0 0 0 0 66 64 1 0 0 0 0 66 65 1 0 0 0 0 67 63 1 0 0 0 0 68 62 1 0 0 0 0 69 64 1 0 0 0 0 70 66 1 0 0 0 0 44 67 1 0 0 0 0 71 65 1 0 0 0 0 S SKP 5 ID Licoricesaponin D3 FORMULA C50H76O21 EXACTMASS 1012.487909494 AVERAGEMASS 1013.1258399999999 SMILES C(O7)(C(OC(O8)C(O)C(C(O)C8C)O)C(C(O)C7C(O)=O)O)OC(C(OC(C6(C)C)CCC(C26)(C)C(C5)C(C(C4=C5)(CCC(C)(C43)C(OC(C)=O)CC(C)(C(O)=O)C3)C)(CC2)C)1)C(O)C(C(O1)C(O)=O)O M END
