Mol:Panax saponin D
From Metabolomics.JP
ACD/Labs02100814452D 54 59 0 0 1 0 0 0 0 0 1 V2000 22.9295 -19.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2594 -19.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9155 -18.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2556 -18.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9117 -17.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2416 -17.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2471 -21.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9338 -21.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2618 -17.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9542 -18.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4460 -4.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7218 -8.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7218 -9.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6758 -9.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6299 -9.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6299 -8.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6758 -7.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5839 -9.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5380 -9.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5380 -8.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5839 -7.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4921 -7.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4921 -6.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5380 -6.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5839 -6.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4002 -7.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4002 -6.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4461 -6.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5380 -7.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6299 -7.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1250 -10.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2266 -10.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7677 -9.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4921 -8.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5039 -5.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5838 -11.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5544 -16.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8843 -16.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5404 -14.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8805 -14.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5366 -13.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8665 -13.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8730 -16.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5303 -12.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5476 -14.7767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3754 -11.8137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8720 -17.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2942 -4.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5979 -4.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7497 -4.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9015 -4.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0533 -4.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2051 -4.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0533 -6.0846 0.0000 C 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 5 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 18 36 1 6 0 0 0 40 37 1 0 0 0 0 38 37 1 0 0 0 0 41 40 1 0 0 0 0 39 38 1 0 0 0 0 42 41 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 44 41 1 0 0 0 0 45 37 1 0 0 0 0 44 46 1 0 0 0 0 47 38 1 0 0 0 0 36 39 1 0 0 0 0 11 28 1 0 0 0 0 11 48 2 0 0 0 0 3 47 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 11 49 1 0 0 0 0 S SKP 5 ID Panax saponin D FORMULA C42H70O12 EXACTMASS 766.486727704 AVERAGEMASS 766.9979999999999 SMILES C(C1O)(C(OC(OC(C(O)2)C(OC(C56)CC(C4C5(C)CCC(C(C)(C)6)O)(C)C(C)(C3)C(C(C4)O)C(C3)C(=C)CCC=C(C)C)OC(C2O)CO)C1O)C)O M END
