Mol:Saikosaponin A
From Metabolomics.JP
ACD/Labs11200717022D 60 67 0 0 1 0 0 0 0 0 1 V2000 21.7748 -9.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7748 -10.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6229 -8.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6229 -11.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4712 -9.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4712 -10.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6229 -7.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4710 -6.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3192 -8.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0785 -9.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0785 -10.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9266 -8.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9266 -11.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3822 -9.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3822 -10.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2303 -8.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2303 -11.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6859 -9.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6859 -10.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5340 -11.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9896 -9.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9896 -10.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8377 -8.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8377 -11.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2933 -9.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2933 -10.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1414 -8.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1414 -11.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4452 -7.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4452 -8.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2933 -6.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1415 -7.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7489 -7.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7489 -8.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5970 -6.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5970 -9.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9008 -5.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9008 -6.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7489 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5971 -5.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8376 -12.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6858 -13.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3193 -11.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6229 -12.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7748 -11.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2303 -7.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2303 -12.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3822 -11.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5077 -12.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9896 -11.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.9896 -7.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2933 -7.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1603 -9.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.4451 -9.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0220 -8.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1880 -8.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9007 -9.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4452 -5.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.8096 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5591 -3.4161 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 6 4 1 0 0 0 0 6 5 1 0 0 0 0 3 7 1 1 0 0 0 8 7 1 0 0 0 0 5 3 1 0 0 0 0 5 9 1 6 0 0 0 10 12 1 1 0 0 0 11 13 1 1 0 0 0 2 13 1 0 0 0 0 2 1 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 10 1 0 0 0 0 15 20 1 0 0 0 0 15 14 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 18 23 1 0 0 0 0 19 18 1 0 0 0 0 26 25 1 0 0 0 0 28 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 22 21 1 0 0 0 0 31 29 1 0 0 0 0 25 30 1 0 0 0 0 32 31 2 0 0 0 0 27 25 1 0 0 0 0 27 32 1 0 0 0 0 34 33 1 0 0 0 0 36 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 30 29 1 0 0 0 0 38 37 1 0 0 0 0 39 37 1 0 0 0 0 33 38 1 0 0 0 0 40 39 1 0 0 0 0 35 33 1 0 0 0 0 35 40 1 0 0 0 0 41 24 1 0 0 0 0 19 24 1 0 0 0 0 42 41 1 0 0 0 0 19 20 1 1 0 0 0 6 43 1 1 0 0 0 4 44 1 6 0 0 0 2 45 1 6 0 0 0 16 46 1 1 0 0 0 17 47 1 6 0 0 0 15 48 1 6 0 0 0 24 49 1 1 0 0 0 22 50 1 6 0 0 0 21 51 1 1 0 0 0 25 52 1 1 0 0 0 27 53 1 6 0 0 0 30 54 1 6 0 0 0 29 55 1 1 0 0 0 33 56 1 1 0 0 0 34 57 1 1 0 0 0 55 56 1 0 0 0 0 35 58 1 1 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 S SKP 5 ID Saikosaponin A FORMULA C42H68O13 EXACTMASS 780.465992262 AVERAGEMASS 780.98152 SMILES C(C([H])54)(C1)(C)C([H])(CCC4(C(C7)(C(O8)(C(C(C8)6C(O)7)(CC(CC6)(C)C)[H])C=C5)C)C)C(C(OC(O3)([H])C(C(C(C3C)O)OC(C(O)2)(OC(C(C2O)O)CO)[H])O)C1)(C)CO M END
