Mol:Licoricesaponin C2
From Metabolomics.JP
ACD/Labs02080809372D 57 63 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 22.3716 -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 21.8208 -2.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4733 -3.8467 0.0000 O 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 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 S SKP 5 ID Licoricesaponin C2 FORMULA C42H62O15 EXACTMASS 806.408871314 AVERAGEMASS 806.93268 SMILES C(O)(=O)C(C7)(CC(=C12)C(C)(C7)CCC(C)1C(C6)(C)C(C(C)(C(C6)3)CCC(OC(O4)C(OC(O5)C(C(C(C5C(O)=O)O)O)O)C(O)C(O)C4C(O)=O)C3(C)C)C=C2)C M END
