Mol:Ginsenoside Ro
From Metabolomics.JP
ACD/Labs02130814582D 67 74 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 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 32.2278 -8.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1819 -8.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2278 -10.3071 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 32.2280 -7.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1821 -6.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1360 -8.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1361 -7.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6517 -5.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7128 -5.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1359 -9.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2878 -8.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1434 -16.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4734 -16.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4819 -18.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1373 -15.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4694 -15.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1255 -14.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1293 -15.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4554 -14.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1381 -12.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1372 -13.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4941 -16.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9913 -12.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6950 -11.2580 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 13 14 1 0 0 0 0 14 10 1 0 0 0 0 9 15 1 1 0 0 0 5 16 1 1 0 0 0 3 17 1 6 0 0 0 3 18 1 1 0 0 0 2 19 1 1 0 0 0 11 20 1 6 0 0 0 24 21 1 0 0 0 0 22 21 1 0 0 0 0 25 24 1 0 0 0 0 23 22 1 0 0 0 0 26 25 1 0 0 0 0 26 23 1 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 29 21 1 0 0 0 0 28 30 1 0 0 0 0 31 22 1 0 0 0 0 35 32 1 0 0 0 0 33 32 1 0 0 0 0 36 35 1 0 0 0 0 34 33 1 0 0 0 0 37 36 1 0 0 0 0 37 34 1 0 0 0 0 38 33 1 0 0 0 0 39 32 1 0 0 0 0 40 36 1 0 0 0 0 41 40 1 0 0 0 0 42 35 1 0 0 0 0 31 34 1 0 0 0 0 19 23 1 0 0 0 0 13 12 2 0 0 0 0 43 12 1 0 0 0 0 11 12 1 0 0 0 0 45 11 1 0 0 0 0 46 44 1 0 0 0 0 46 45 1 0 0 0 0 47 43 1 0 0 0 0 44 43 1 0 0 0 0 49 44 1 0 0 0 0 50 49 1 0 0 0 0 50 48 1 0 0 0 0 48 47 1 0 0 0 0 48 51 1 6 0 0 0 48 52 1 1 0 0 0 44 53 1 1 0 0 0 53 54 2 0 0 0 0 57 56 1 0 0 0 0 58 55 1 0 0 0 0 59 55 1 0 0 0 0 56 55 1 0 0 0 0 60 59 1 0 0 0 0 61 56 1 0 0 0 0 62 60 1 0 0 0 0 62 61 1 0 0 0 0 63 61 1 0 0 0 0 64 60 1 0 0 0 0 65 59 1 0 0 0 0 64 66 1 0 0 0 0 53 63 1 0 0 0 0 28 67 2 0 0 0 0 S SKP 5 ID Ginsenoside Ro FORMULA C48H76O19 EXACTMASS 956.4980802499999 AVERAGEMASS 957.10564 SMILES OC(C(O)8)C(C(OC8CO)OC(=O)C(C6)(C7)C(CC(C7)(C)C)C(C(C6)(C)1)=CCC(C52C)C(C)(CCC2C(C(CC5)OC(C3OC(C(O)4)OC(CO)C(O)C4O)OC(C(O)=O)C(C(O)3)O)(C)C)1)O M END
