Mol:Licoricesaponin F3
From Metabolomics.JP
ACD/Labs02080816223D 67 75 0 0 1 0 0 0 0 0 1 V2000 22.0812 -21.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4112 -21.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4150 -22.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0787 -23.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0749 -22.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4086 -23.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0850 -22.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0805 -24.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4149 -24.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4143 -21.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 33.9918 -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 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 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 24.0698 -20.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1927 -4.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1544 -6.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5401 -3.3864 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 60 57 1 0 0 0 0 61 60 1 0 0 0 0 60 62 2 0 0 0 0 63 56 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 64 54 1 0 0 0 0 5 64 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 31 65 1 1 0 0 0 29 66 1 1 0 0 0 S SKP 5 ID Licoricesaponin F3 FORMULA C48H72O19 EXACTMASS 952.4667801219999 AVERAGEMASS 953.07388 SMILES CC(C1)(C9=O)CC(O9)C(C8)(C)C1C(=C7)C(C8)(C(C6C7)(CCC(C62C)C(C)(C)C(OC(O3)C(OC(C(OC(C(O)5)OC(C)C(C(O)5)O)4)OC(C(O)=O)C(O)C(O)4)C(O)C(C3C(O)=O)O)CC2)C)C M END
