Mol:Saikosaponin C
From Metabolomics.JP
ACD/Labs11200717052D 70 78 0 0 1 0 0 0 0 0 1 V2000 21.7748 -11.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7748 -12.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6229 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6229 -13.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4712 -11.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4712 -12.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0785 -11.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0785 -12.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9266 -10.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3822 -11.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3822 -12.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2303 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2303 -13.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6859 -11.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6859 -12.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5340 -13.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9896 -11.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9896 -12.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8377 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8377 -13.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2933 -11.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2933 -12.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1414 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1414 -13.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4452 -9.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4452 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2933 -8.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1415 -9.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7489 -9.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7489 -10.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5970 -8.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5970 -11.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9008 -7.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9008 -8.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7489 -6.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5971 -7.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2303 -9.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0784 -8.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2303 -6.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0785 -7.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2303 -5.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0784 -4.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9266 -5.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9266 -6.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7749 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6231 -5.4163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6229 -9.4061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3193 -10.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3193 -13.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6229 -14.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9267 -13.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9286 -12.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2303 -14.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3822 -14.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.7427 -14.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.2933 -10.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4452 -12.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9007 -11.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0060 -10.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1880 -10.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4452 -8.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0784 -3.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3821 -4.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3821 -7.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9896 -10.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1414 -12.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.5629 -5.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8740 -5.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6518 -14.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9628 -14.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 1 9 1 0 0 0 0 2 1 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 8 13 1 0 0 0 0 8 7 1 0 0 0 0 15 16 1 1 0 0 0 11 16 1 0 0 0 0 11 10 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 14 1 0 0 0 0 22 21 1 0 0 0 0 24 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 17 1 0 0 0 0 27 25 1 0 0 0 0 21 26 1 0 0 0 0 28 27 2 0 0 0 0 23 21 1 0 0 0 0 23 28 1 0 0 0 0 30 29 1 0 0 0 0 32 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 25 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 29 34 1 0 0 0 0 36 35 1 0 0 0 0 31 29 1 0 0 0 0 31 36 1 0 0 0 0 12 37 1 1 0 0 0 7 12 1 0 0 0 0 7 9 1 6 0 0 0 38 37 1 0 0 0 0 40 38 1 6 0 0 0 39 41 1 0 0 0 0 42 41 1 0 0 0 0 40 39 1 0 0 0 0 43 42 1 0 0 0 0 44 40 1 0 0 0 0 43 45 1 6 0 0 0 44 43 1 0 0 0 0 46 45 1 0 0 0 0 3 47 1 1 0 0 0 5 48 1 1 0 0 0 6 49 1 6 0 0 0 4 50 1 1 0 0 0 8 51 1 1 0 0 0 1 52 1 1 0 0 0 13 53 1 6 0 0 0 11 54 1 6 0 0 0 18 55 1 6 0 0 0 21 56 1 1 0 0 0 26 57 1 6 0 0 0 30 58 1 1 0 0 0 25 59 1 1 0 0 0 29 60 1 1 0 0 0 59 60 1 0 0 0 0 31 61 1 1 0 0 0 42 62 1 1 0 0 0 41 63 1 6 0 0 0 39 64 1 1 0 0 0 17 65 1 1 0 0 0 23 66 1 6 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 S SKP 5 ID Saikosaponin C FORMULA C48H78O17 EXACTMASS 926.52390107 AVERAGEMASS 927.1227200000001 SMILES C(C)(C([H])94)(CCC(C98C)([H])C(C(CC8)OC(O6)(C(O)C(O)C(C6COC(O7)C(C(C(C7CO)O)O)O)OC(C(O)5)(OC(C)C(O)C5O)[H])[H])(C)C)C(C2)(C(C=C4)(C3([H])1)OCC(CCC(C)(C)C3)1C(O)2)C M END
