Mol:Licoricesaponin E2
From Metabolomics.JP
ACD/Labs02080810502D 58 65 0 0 1 0 0 0 0 0 1 V2000 15.1424 -8.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1424 -9.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0964 -10.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0505 -9.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0505 -8.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0964 -8.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0045 -10.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9586 -9.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9586 -8.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0045 -8.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9127 -8.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9127 -7.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9586 -6.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0045 -7.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8667 -8.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8208 -8.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8208 -7.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8667 -6.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7749 -6.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7749 -5.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8208 -4.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8667 -5.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2700 -3.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7749 -7.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9586 -7.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0505 -7.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5456 -11.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6472 -11.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1883 -10.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9127 -9.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2094 -13.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5393 -13.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1954 -12.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5355 -12.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1916 -11.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5215 -11.5977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5280 -14.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1853 -10.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2026 -12.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3340 -9.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0304 -9.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5270 -15.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5524 -18.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8823 -18.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5384 -17.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8785 -17.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5346 -16.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8645 -16.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8909 -20.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5757 -17.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4975 -15.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3275 -14.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6303 -14.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8670 -18.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8527 -6.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9703 -4.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9389 -5.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3124 -2.8466 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 44 1 0 0 0 0 50 43 1 0 0 0 0 51 47 1 0 0 0 0 52 51 1 0 0 0 0 51 53 2 0 0 0 0 54 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 13 14 1 0 0 0 0 12 18 1 0 0 0 0 14 55 2 0 0 0 0 21 56 1 1 0 0 0 19 57 1 1 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 S SKP 5 ID Licoricesaponin E2 FORMULA C42H60O16 EXACTMASS 820.388135872 AVERAGEMASS 820.9162 SMILES C(O1)(OC(C8(C)C)CCC(C83)(C(C7=O)C(C(C)(C6=C7)CCC(C)(C56)C(C4)OC(C4(C5)C)=O)(CC3)C)C)C(OC(O2)C(O)C(O)C(O)C2C(O)=O)C(O)C(O)C(C(O)=O)1 M END
