Mol:Notoginsenoside R4
From Metabolomics.JP
ACD/Labs02130814432D 86 94 0 0 1 0 0 0 0 0 1 V2000 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 -5.1648 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 21.1906 -9.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5388 -9.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8688 -9.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5248 -8.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8650 -8.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5211 -7.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8509 -7.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8773 -11.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5621 -8.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8534 -10.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5496 -5.9662 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 1 0 0 0 0 14 10 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 9 18 1 1 0 0 0 5 19 1 1 0 0 0 3 20 1 6 0 0 0 3 21 1 1 0 0 0 2 22 1 1 0 0 0 11 23 1 6 0 0 0 27 24 1 0 0 0 0 25 24 1 0 0 0 0 28 27 1 0 0 0 0 26 25 1 0 0 0 0 29 28 1 0 0 0 0 29 26 1 0 0 0 0 30 27 1 0 0 0 0 31 28 1 0 0 0 0 32 24 1 0 0 0 0 31 33 1 0 0 0 0 34 25 1 0 0 0 0 38 35 1 0 0 0 0 36 35 1 0 0 0 0 39 38 1 0 0 0 0 37 36 1 0 0 0 0 40 39 1 0 0 0 0 40 37 1 0 0 0 0 41 36 1 0 0 0 0 42 35 1 0 0 0 0 43 39 1 0 0 0 0 44 43 1 0 0 0 0 45 38 1 0 0 0 0 34 37 1 0 0 0 0 22 26 1 0 0 0 0 13 12 1 0 0 0 0 11 15 1 0 0 0 0 13 46 1 1 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 48 49 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 6 0 0 0 47 53 1 0 0 0 0 17 52 1 1 0 0 0 58 55 1 0 0 0 0 56 55 1 0 0 0 0 59 58 1 0 0 0 0 57 56 1 0 0 0 0 60 59 1 0 0 0 0 60 57 1 0 0 0 0 61 56 1 0 0 0 0 62 55 1 0 0 0 0 63 59 1 0 0 0 0 64 58 1 0 0 0 0 57 65 1 0 0 0 0 68 67 1 0 0 0 0 69 66 1 0 0 0 0 70 66 1 0 0 0 0 67 66 1 0 0 0 0 71 70 1 0 0 0 0 72 67 1 0 0 0 0 73 71 1 0 0 0 0 73 72 1 0 0 0 0 74 72 1 0 0 0 0 63 74 1 0 0 0 0 75 71 1 0 0 0 0 76 70 1 0 0 0 0 80 77 1 0 0 0 0 78 77 1 0 0 0 0 81 80 1 0 0 0 0 79 78 1 0 0 0 0 82 81 1 0 0 0 0 82 79 1 0 0 0 0 83 78 1 0 0 0 0 84 77 1 0 0 0 0 85 80 1 0 0 0 0 86 79 1 0 0 0 0 75 86 1 0 0 0 0 52 65 1 0 0 0 0 S SKP 5 ID Notoginsenoside R4 FORMULA C59H100O27 EXACTMASS 1240.645197994 AVERAGEMASS 1241.4090999999999 SMILES OC(C(O)7)C(C(OC7COC(C(O)9)OC(C(C9O)O)COC(C8O)OCC(C8O)O)OC(CCC=C(C)C)(C)C(C61)CCC(C)1C(C(CC(O)6)5)(C)CCC(C(C)45)C(C(CC4)OC(C2OC(O3)C(C(C(O)C(CO)3)O)O)OC(CO)C(O)C2O)(C)C)O M END
