Mol:Ginsenoside Re
From Metabolomics.JP
ACD/Labs12010716532D 72 78 0 0 1 0 0 0 0 0 1 V2000 23.9147 -11.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9147 -12.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7628 -13.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2184 -11.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2184 -12.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0665 -10.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0665 -13.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5221 -11.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5221 -12.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3702 -10.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3702 -13.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6740 -9.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6740 -10.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5221 -8.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3703 -9.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9777 -9.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9777 -10.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8258 -8.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8257 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9775 -4.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6739 -4.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5222 -5.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3704 -4.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2185 -5.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0668 -4.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2185 -6.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8116 -4.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1294 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4330 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4330 -6.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2811 -4.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2811 -7.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1294 -6.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4330 -9.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2813 -8.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8356 -14.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3134 -14.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6029 -14.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2184 -10.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5221 -10.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5220 -7.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6740 -8.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.6496 -12.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9475 -8.0841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.2811 -3.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5848 -4.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5848 -7.4191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3561 -12.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.3702 -16.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6030 -17.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6148 -20.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2848 -20.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2739 -19.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6139 -19.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2730 -17.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2857 -21.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6257 -21.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2839 -19.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6021 -16.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0798 -17.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0798 -18.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9279 -16.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9279 -19.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7761 -17.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7761 -18.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6157 -21.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0194 -17.8297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9279 -15.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6243 -16.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6243 -19.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9279 -20.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0798 -15.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 1 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 1 1 0 0 0 0 9 8 1 0 0 0 0 11 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 4 1 0 0 0 0 14 12 1 0 0 0 0 8 13 1 0 0 0 0 15 14 1 0 0 0 0 10 8 1 0 0 0 0 10 15 1 0 0 0 0 17 16 1 0 0 0 0 18 16 1 0 0 0 0 12 18 1 0 0 0 0 13 12 1 0 0 0 0 18 19 1 0 0 0 0 13 17 1 0 0 0 0 19 20 1 0 0 0 0 21 19 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 19 27 1 1 0 0 0 28 20 1 1 0 0 0 30 29 1 0 0 0 0 31 29 1 0 0 0 0 28 31 1 0 0 0 0 33 32 1 0 0 0 0 33 28 1 0 0 0 0 32 30 1 0 0 0 0 35 34 1 0 0 0 0 32 35 1 1 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 5 38 1 6 0 0 0 4 39 1 1 0 0 0 8 40 1 1 0 0 0 14 41 1 1 0 0 0 12 42 1 1 0 0 0 13 43 1 6 0 0 0 18 44 1 6 0 0 0 31 45 1 6 0 0 0 29 46 1 1 0 0 0 30 47 1 6 0 0 0 10 48 1 6 0 0 0 49 11 1 6 0 0 0 49 50 1 0 0 0 0 52 51 1 0 0 0 0 53 51 1 0 0 0 0 54 52 1 0 0 0 0 50 53 1 0 0 0 0 55 54 1 0 0 0 0 55 50 1 0 0 0 0 51 56 1 6 0 0 0 52 57 1 1 0 0 0 54 58 1 6 0 0 0 55 59 1 1 0 0 0 59 60 1 0 0 0 0 61 60 1 0 0 0 0 62 60 1 0 0 0 0 63 61 1 0 0 0 0 64 62 1 0 0 0 0 65 63 1 0 0 0 0 65 64 1 0 0 0 0 56 66 1 0 0 0 0 50 67 1 1 0 0 0 62 68 1 1 0 0 0 64 69 1 1 0 0 0 65 70 1 6 0 0 0 63 71 1 1 0 0 0 60 72 1 1 0 0 0 S SKP 5 ID Ginsenoside Re FORMULA C48H82O18 EXACTMASS 946.55011582 AVERAGEMASS 947.15388 SMILES O(C1CO)C([H])(OC(C7)C(C(C([H])(C(C)74)CC(O)C([H])(C(C(CCC=C(C)C)(OC(O6)C(O)C(O)C(O)C6CO)C)([H])5)C(CC5)4C)3C)([H])C(C(O)CC3)(C)C)C(OC([H])(O2)C(C(C(O)C2C)O)O)C(O)C1O M END
