Mol:Panax saponin 1
From Metabolomics.JP
ACD/Labs02120812122D 56 61 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 15.3341 -20.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6640 -20.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3201 -19.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6602 -19.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3163 -18.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6462 -18.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6725 -21.8490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6476 -18.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3380 -21.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3245 -19.5559 0.0000 C 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 19.7148 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8664 -3.7933 0.0000 O 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 26.6273 -5.7855 0.0000 O 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 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 15 12 1 0 0 0 0 13 12 1 0 0 0 0 16 15 1 0 0 0 0 14 13 1 0 0 0 0 17 16 1 0 0 0 0 17 14 1 0 0 0 0 18 13 1 0 0 0 0 11 14 1 0 0 0 0 19 15 1 0 0 0 0 20 12 1 0 0 0 0 21 16 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 26 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 35 31 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 33 1 0 0 0 0 30 39 1 1 0 0 0 26 40 1 1 0 0 0 24 41 1 6 0 0 0 24 42 1 1 0 0 0 23 43 1 1 0 0 0 32 44 1 6 0 0 0 34 33 1 0 0 0 0 32 36 1 0 0 0 0 34 45 1 1 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 46 47 1 0 0 0 0 46 50 1 1 0 0 0 38 46 1 1 0 0 0 46 51 1 6 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 49 52 1 0 0 0 0 55 52 1 0 0 0 0 28 56 1 6 0 0 0 3 56 1 0 0 0 0 S SKP 5 ID Panax saponin 1 FORMULA C42H74O14 EXACTMASS 802.507857076 AVERAGEMASS 803.02856 SMILES C(C2OC(C3)C(C(C)(C)6)C(C)(CCC(O)6)C(C5)C(C)3C(C(C(O)5)4)(C)CCC4C(CCCC(C)(C)O)(C)O)(C(O)C(C(CO)O2)O)OC(O1)C(C(C(C1C)O)O)O M END
