Mol:6''-Malonoylginsenoside Rb2
From Metabolomics.JP
ACD/Labs02130812452D 81 88 0 0 1 0 0 0 0 0 1 V2000 25.8946 -10.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8946 -11.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8486 -11.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8027 -11.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8027 -10.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8486 -9.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7567 -11.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7108 -11.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7108 -10.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7567 -9.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6649 -9.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6649 -8.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7108 -8.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7567 -8.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 -9.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 -8.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6189 -8.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7108 -9.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8027 -9.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2978 -12.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3994 -12.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9405 -11.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6649 -10.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9616 -15.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2915 -15.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9476 -14.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2877 -14.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9438 -13.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2737 -13.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2802 -15.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9375 -11.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9548 -14.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7826 -11.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2792 -16.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3046 -20.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6345 -20.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2906 -19.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6307 -19.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2868 -18.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6167 -18.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6431 -21.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3279 -19.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3298 -16.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1598 -16.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6192 -20.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6767 -7.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9225 -6.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0743 -6.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2261 -6.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3779 -6.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2261 -8.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6188 -6.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7707 -6.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6319 -5.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6120 -8.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9420 -8.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5980 -7.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9382 -7.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5943 -5.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9241 -5.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9505 -9.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6353 -6.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5571 -4.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9266 -8.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6481 -3.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2310 -9.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5610 -9.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5695 -10.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2249 -7.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5570 -7.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2131 -6.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2169 -7.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5430 -6.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2257 -6.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0270 -16.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8571 -16.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0641 -18.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9313 -18.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9685 -20.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7614 -18.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5575 -6.5476 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 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 52 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 47 53 1 0 0 0 0 17 52 1 0 0 0 0 44 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 81 70 1 0 0 0 0 S SKP 5 ID 6''-Malonoylginsenoside Rb2 FORMULA C56H92O25 EXACTMASS 1164.592768494 AVERAGEMASS 1165.31468 SMILES C(C(O)4)C(C(C)65)C(CCC5C(C)(C)C(OC(C7OC(C8O)OC(C(O)C8O)COC(CC(O)=O)=O)OC(C(O)C(O)7)CO)CC6)(C)C(C14)(CCC1C(C)(OC(O2)C(C(O)C(C(COC(O3)C(O)C(C(C3)O)O)2)O)O)CCC=C(C)C)C M END
