Mol:Licoricesaponin K2
From Metabolomics.JP
ACD/Labs02080814502D 58 64 0 0 1 0 0 0 0 0 1 V2000 26.3593 -9.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3593 -10.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3133 -10.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2674 -10.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2674 -9.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3133 -8.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2214 -10.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1755 -10.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1755 -9.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2214 -8.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1296 -8.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1296 -7.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1755 -6.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2214 -7.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0836 -9.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0377 -8.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0377 -7.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0836 -6.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9918 -6.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9918 -5.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0377 -5.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0836 -5.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4869 -4.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5885 -4.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9918 -8.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1755 -8.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2674 -8.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7625 -11.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8641 -11.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4052 -10.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1296 -9.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0377 -3.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6902 -4.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4263 -14.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7562 -14.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4123 -13.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7524 -13.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4085 -12.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7384 -12.1265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7449 -14.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4022 -10.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4195 -13.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5509 -10.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2473 -10.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7439 -15.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7693 -19.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0992 -19.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7553 -18.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0954 -18.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7515 -16.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0814 -16.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1078 -20.5831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7926 -17.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7144 -15.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5444 -14.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8472 -14.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0839 -19.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1941 -11.7919 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 13 14 2 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 18 12 2 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 21 24 1 1 0 0 0 17 25 1 1 0 0 0 9 26 1 1 0 0 0 5 27 1 1 0 0 0 3 28 1 6 0 0 0 3 29 1 1 0 0 0 2 30 1 1 0 0 0 11 31 1 6 0 0 0 32 24 2 0 0 0 0 33 24 1 0 0 0 0 37 34 1 0 0 0 0 35 34 1 0 0 0 0 38 37 1 0 0 0 0 36 35 1 0 0 0 0 39 38 1 0 0 0 0 39 36 1 0 0 0 0 40 37 1 0 0 0 0 41 38 1 0 0 0 0 42 34 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 45 35 1 0 0 0 0 49 46 1 0 0 0 0 47 46 1 0 0 0 0 50 49 1 0 0 0 0 48 47 1 0 0 0 0 51 50 1 0 0 0 0 51 48 1 0 0 0 0 52 47 1 0 0 0 0 53 46 1 0 0 0 0 54 50 1 0 0 0 0 55 54 1 0 0 0 0 54 56 2 0 0 0 0 57 49 1 0 0 0 0 45 48 1 0 0 0 0 30 36 1 0 0 0 0 12 13 1 0 0 0 0 29 58 1 0 0 0 0 S SKP 5 ID Licoricesaponin K2 FORMULA C42H62O16 EXACTMASS 822.4037859360001 AVERAGEMASS 822.93208 SMILES C(C(C)54)CC(C(C(C=CC(=C76)C(CCC(CCC(C7)(C)C(O)=O)6C)(C)5)4)1C)C(C)(CO)C(OC(O3)C(C(O)C(C3C(O)=O)O)OC(O2)C(O)C(C(C(C(O)=O)2)O)O)CC1 M END
