10.1021/acsomega.8b02005.s001 Jung-Hoon Kim Jung-Hoon Kim Yuvin Lee Yuvin Lee Guemsan Lee Guemsan Lee Eui-Jeong Doh Eui-Jeong Doh Seungwoo Hong Seungwoo Hong Quantitative Interrelation between Atractylenolide I, II, and III in Atractylodes japonica Koidzumi Rhizomes, and Evaluation of Their Oxidative Transformation Using a Biomimetic Kinetic Model American Chemical Society 2018 Atractylenolide Oxidative Transformation japonica plant UPLC LC system Biomimetic Kinetic Model Analytical methods atractylenolide oxidative enzyme positive-ion mode atractylenoide II biomimetic cytochrome P 450 model atractylenoide III electrospray ionization biosynthetic pathway japonica samples Atractylodes japonica rhizomes heme iron model oxidative transformation Atractylodes japonica Koidzumi Rhizomes C 18 column Quantitative Interrelation ion-trap MS correlation 2018-11-05 11:50:14 Journal contribution https://acs.figshare.com/articles/journal_contribution/Quantitative_Interrelation_between_Atractylenolide_I_II_and_III_in_Atractylodes_japonica_Koidzumi_Rhizomes_and_Evaluation_of_Their_Oxidative_Transformation_Using_a_Biomimetic_Kinetic_Model/7296995 Analytical methods based on ultraperformance liquid chromatography/ion-trap mass spectrometry (UPLC/ion-trap MS) were developed for quantification of atractylenolide I, II, and III in the methanol extract of Atractylodes japonica rhizomes with a C<sub>18</sub> column in an acidified water/acetonitrile gradient eluent in an LC system, and ion-trap MS coupled with electrospray ionization was employed under positive-ion mode. The three atractylenolides were quantified in all A. japonica samples, and the content of atractylenolide I, II, and III showed a significant correlation to each other. Such high correlation was explained by the mechanistic insights into the biosynthetic pathway of atractylenoide III and I from atractylenoide II by using the biomimetic cytochrome P450 model, [Fe­(tmp)]­(CF<sub>3</sub>SO<sub>3</sub>) (tmp = <i>meso</i>-tetramesitylporphyrin). Atractylenolides could be transformed by oxidation via the oxidative enzyme in the A. japonica plant. The present study first reports the first oxidative transformation of atractylenolides using the heme iron model complex.