Mol:Koryoginsenoside-R1
From Metabolomics.JP
ACD/Labs02120812522D 61 66 0 0 1 0 0 0 0 0 1 V2000 15.9911 -16.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3210 -16.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9770 -15.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3172 -15.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9733 -14.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3032 -14.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3097 -16.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9670 -12.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9843 -15.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 -12.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3087 -17.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 18.9245 -5.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8666 -5.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0185 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1703 -5.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3221 -4.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8664 -3.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4739 -5.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6257 -4.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4739 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0044 -11.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6601 -12.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6598 -14.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5078 -14.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5075 -16.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5084 -12.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0907 -7.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4207 -7.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0767 -5.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4168 -5.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0730 -4.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4028 -4.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4094 -7.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0666 -3.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0839 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4083 -8.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9117 -2.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0797 -3.4181 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 4 1 0 0 0 0 8 5 1 0 0 0 0 9 1 1 0 0 0 0 8 10 1 0 0 0 0 11 2 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 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 16 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 20 29 1 1 0 0 0 16 30 1 1 0 0 0 14 31 1 6 0 0 0 14 32 1 1 0 0 0 13 33 1 1 0 0 0 22 34 1 6 0 0 0 24 23 1 0 0 0 0 22 26 1 0 0 0 0 24 35 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 36 37 1 0 0 0 0 28 36 1 1 0 0 0 36 40 1 6 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 39 41 2 0 0 0 0 18 44 1 6 0 0 0 3 44 1 0 0 0 0 45 10 1 0 0 0 0 46 45 1 0 0 0 0 47 46 2 0 0 0 0 48 47 1 0 0 0 0 45 49 2 0 0 0 0 53 50 1 0 0 0 0 51 50 1 0 0 0 0 54 53 1 0 0 0 0 52 51 1 0 0 0 0 55 54 1 0 0 0 0 55 52 1 0 0 0 0 56 53 1 0 0 0 0 57 54 1 0 0 0 0 58 50 1 0 0 0 0 59 51 1 0 0 0 0 57 60 1 0 0 0 0 61 52 1 0 0 0 0 36 61 1 0 0 0 0 S SKP 5 ID Koryoginsenoside-R1 FORMULA C46H76O15 EXACTMASS 868.5184217619999 AVERAGEMASS 869.08664 SMILES C(C(O)6)(OC(C(C6O)O)COC(=O)C=CC)OC(C54)CC(C3C(CCC(C5(C)C)O)4C)(C)C(C)(C(C(O)C3)1)CCC(C(OC(C(O)2)OC(C(O)C(O)2)CO)(C)CCC=C(C)C)1 M END
