Mol:Ginsenoside Ra3
From Metabolomics.JP
ACD/Labs02130814202D 86 94 0 0 1 0 0 0 0 0 1 V2000 18.5388 -11.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8688 -11.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5248 -10.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8650 -10.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5211 -9.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8509 -9.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8773 -12.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5621 -10.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8534 -11.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5035 -10.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5035 -11.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4575 -11.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4116 -11.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4116 -10.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4575 -9.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3656 -11.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3197 -11.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3197 -10.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3656 -9.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2738 -9.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2738 -8.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3197 -8.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3656 -8.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1819 -9.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1819 -8.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2278 -8.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3197 -9.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4116 -9.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9067 -12.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0083 -12.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5494 -11.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2738 -10.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5705 -15.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9004 -15.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5565 -14.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8966 -14.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5527 -13.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8826 -13.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8891 -15.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5464 -11.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5637 -14.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3915 -11.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8881 -16.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9135 -20.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2434 -20.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8995 -19.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2396 -19.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8957 -18.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2256 -18.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2520 -21.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9368 -19.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9387 -16.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7687 -16.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2281 -20.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2856 -7.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5314 -6.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6832 -6.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8350 -6.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9868 -6.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8350 -8.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2277 -6.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3796 -6.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2408 -5.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2209 -8.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5509 -8.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2069 -7.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5471 -7.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2032 -5.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5330 -5.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5594 -9.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2442 -6.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1660 -4.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5355 -8.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2570 -3.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8399 -9.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1699 -9.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1784 -10.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8338 -7.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1659 -7.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8220 -6.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8258 -7.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1519 -6.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8346 -6.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8337 -5.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6878 -4.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1906 -9.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 2 1 1 0 0 0 0 5 4 1 0 0 0 0 3 2 1 0 0 0 0 6 5 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 11 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 10 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 14 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 19 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 18 27 1 1 0 0 0 14 28 1 1 0 0 0 12 29 1 6 0 0 0 12 30 1 1 0 0 0 11 31 1 1 0 0 0 20 32 1 6 0 0 0 36 33 1 0 0 0 0 34 33 1 0 0 0 0 37 36 1 0 0 0 0 35 34 1 0 0 0 0 38 37 1 0 0 0 0 38 35 1 0 0 0 0 39 36 1 0 0 0 0 40 37 1 0 0 0 0 41 33 1 0 0 0 0 40 42 1 0 0 0 0 43 34 1 0 0 0 0 47 44 1 0 0 0 0 45 44 1 0 0 0 0 48 47 1 0 0 0 0 46 45 1 0 0 0 0 49 48 1 0 0 0 0 49 46 1 0 0 0 0 50 45 1 0 0 0 0 51 44 1 0 0 0 0 52 48 1 0 0 0 0 53 52 1 0 0 0 0 54 47 1 0 0 0 0 43 46 1 0 0 0 0 31 35 1 0 0 0 0 22 21 1 0 0 0 0 20 24 1 0 0 0 0 22 55 1 1 0 0 0 56 57 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 57 58 2 0 0 0 0 61 62 1 0 0 0 0 61 63 1 6 0 0 0 56 62 1 0 0 0 0 26 61 1 1 0 0 0 67 64 1 0 0 0 0 65 64 1 0 0 0 0 68 67 1 0 0 0 0 66 65 1 0 0 0 0 69 68 1 0 0 0 0 69 66 1 0 0 0 0 70 65 1 0 0 0 0 71 64 1 0 0 0 0 72 68 1 0 0 0 0 73 67 1 0 0 0 0 66 74 1 0 0 0 0 77 76 1 0 0 0 0 78 75 1 0 0 0 0 79 75 1 0 0 0 0 76 75 1 0 0 0 0 80 79 1 0 0 0 0 81 76 1 0 0 0 0 82 80 1 0 0 0 0 82 81 1 0 0 0 0 83 81 1 0 0 0 0 72 83 1 0 0 0 0 61 74 1 1 0 0 0 84 80 1 0 0 0 0 85 84 1 0 0 0 0 86 79 1 0 0 0 0 3 78 1 0 0 0 0 S SKP 5 ID Ginsenoside Ra3 FORMULA C59H100O27 EXACTMASS 1240.645197994 AVERAGEMASS 1241.4090999999999 SMILES OC(C1O)C(O)COC1OC(C(O)2)C(O)C(OC(OCC(O3)C(C(O)C(O)C3OC(C(C45)CCC(C(C9)(C(C(C)(C6C9)CCC(OC(C(OC(O8)C(C(C(O)C(CO)8)O)O)7)OC(CO)C(O)C7O)C6(C)C)CC5O)C)4C)(CCC=C(C)C)C)O)2)CO M END
