Mol:Saikosaponin D
From Metabolomics.JP
ACD/Labs11200717062D 60 67 0 0 1 0 0 0 0 0 1 V2000 21.7748 -9.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7748 -10.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6229 -8.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6229 -11.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4712 -9.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4712 -10.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0785 -9.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0785 -10.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9266 -8.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3822 -9.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3822 -10.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2303 -8.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2303 -11.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6859 -9.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6859 -10.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5340 -11.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9896 -9.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9896 -10.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8377 -8.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8377 -11.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2933 -9.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2933 -10.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1414 -8.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1414 -11.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4452 -7.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4452 -8.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2933 -6.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1415 -7.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7489 -7.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7489 -8.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5970 -6.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5970 -9.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9008 -5.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9008 -6.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7489 -4.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5971 -5.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2303 -7.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6229 -7.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3193 -8.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3193 -11.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6229 -12.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9267 -11.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2303 -12.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3822 -11.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.2933 -7.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4452 -9.7907 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 35.0060 -8.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1880 -8.1082 0.0000 C 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 30.9896 -7.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1414 -9.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.5629 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8740 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7706 -11.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4711 -6.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8377 -12.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6859 -13.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9896 -11.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7748 -11.7857 0.0000 H 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 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 1 0 0 0 3 38 1 1 0 0 0 5 39 1 6 0 0 0 6 40 1 1 0 0 0 4 41 1 6 0 0 0 8 42 1 1 0 0 0 13 43 1 6 0 0 0 11 44 1 6 0 0 0 21 45 1 1 0 0 0 26 46 1 6 0 0 0 30 47 1 6 0 0 0 25 48 1 1 0 0 0 29 49 1 1 0 0 0 48 49 1 0 0 0 0 31 50 1 1 0 0 0 17 51 1 1 0 0 0 23 52 1 6 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 20 55 1 1 0 0 0 2 42 1 0 0 0 0 38 56 1 0 0 0 0 57 20 1 0 0 0 0 57 58 1 0 0 0 0 18 59 1 6 0 0 0 2 60 1 6 0 0 0 S SKP 5 ID Saikosaponin D 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
