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Journal of Integrative Agriculture
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Investigation of the fruity and fermented off-flavors in peanut oil via molecular sensory science, S-curve method, and molecular docking

Pei Yu1, Qian Luan3, Jing Wang2, Fei Lao1, Haiming Shi2, Xuebing Xu2, Chunming Liu2#, Jihong Wu1#

1 College of Food Science and Nutritional Engineering, China Agricultural University, Beijing 100083, China

2 Wilmar (Shanghai) Biotechnology Research and Development Center Co., Ltd., 118 Gaodong Road, Pudong New District, Shanghai 200137, China

3 Ningbo Innovation Center, Zhejiang University, Ningbo 315100, China

 Highlights 

1) Freeze-thaw cycles induced potent fruity-fermented off-flavors in peanut oil

2) Ethyl 3-methylbutanoate and butanoic acid were identified as key drivers

3) A significant synergistic interaction between these fruity and fermented off-flavors

4) Hydrophobic interactions drive ethyl 3-methylbutanoate binding to olfactory receptor

5) A key hydrogen bond anchors butanoic acid binding within olfactory receptor

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摘要  

冷榨花生油因其能够最大限度地保留原料的天然风味和生物活性物质,深受消费者青睐。然而,采后花生原料若遭遇不当的贮藏条件,特别是高纬度地区或非控温设施中常见的冻融循环,会引发品质劣变,导致冷榨花生油中出现非典型的水果型与发酵型异味。目前,关于这些水果型与发酵型异味的化学物质基础、感官交互作用机制及其分子识别机理尚不明确。本研究旨在系统探究不同程度的冻融胁迫对冷榨花生油风味品质的影响,鉴定并量化导致异味的关键挥发性风味物质,解析关键异味物质之间的相互作用关系,并从分子水平阐明其与嗅觉受体的结合机制。本研究以花育23品种为原料,将其分为对照组(0次循环)和处理组(分别经历3次和6次冻融循环),通过低温压榨制备冷榨花生油样品。定量分析和气味活性值(OAV)计算证实,3-甲基丁酸乙酯(OAV=248)和2-甲基丁酸乙酯(OAV=195)是水果型异味的主要来源,而丁酸(OAV=93)和3-甲基丁酸(OAV=81)则是发酵型异味的主要驱动因素。更重要的是,S型曲线法结果显示3-甲基丁酸乙酯和丁酸之间存在一定的协同作用关系。分子对接结果表明,3-甲基丁酸乙酯优先结合于嗅觉受体OR11G2-7.2 kcal mol-1),其主要作用力是疏水相互作用。丁酸则优先锚定于OR52E1-6.5 kcal mol-1),并通过与受体骨架的氢键和互补的疏水相互作用而稳定。本研究从感官轮廓、关键异味物质确证、感官协同效应及分子识别机制等多个维度,系统解析了冻融胁迫下冷榨花生油水果型与发酵型异味的来源,为花生油加工与贮藏中的风味质控提供了科学依据。



Abstract  

The occurrence of fruity and fermented off-flavors significantly diminishes the quality and consumer acceptance of cold-pressed peanut oil (CPO). This study investigated the effects of freeze-thaw stress (0, 3, and 6 cycles) on the flavor of cold-pressed peanut oil and found that fruity and fermented off-flavors were significantly increased. Quantitative analysis and odor activity value (OAV) calculations confirmed ethyl 3-methylbutanoate (OAV=248) and ethyl 2-methylbutanoate (OAV=195) for fruity off-flavors, while butanoic acid (OAV=93) and 3-methylbutanoic acid (OAV=81) were key drivers of the fermented off-flavors. Crucially, the S-curve method revealed a synergistic interaction between ethyl 3-methylbutanoate and butanoic acid. Molecular docking revealed a preferential binding of ethyl 3-methylbutanoate to olfactory receptor OR11G2 (-7.2 kcal mol-1) driven by hydrophobic interactions. Butanoic acid was preferentially anchored in OR52E1 (-6.5 kcal mol-1), stabilized by a hydrogen bond to the receptor backbone and complementary hydrophobic interactions. These findings provide a scientific basis for improving the quality of cold-pressed peanut oil and preventing off-flavors.

Keywords:  peanut oil       off-flavor              freeze-thaw stress              S-curve method              molecular docking  
Online: 08 December 2025  
Fund: 

This work was financially supported by the National Key Research and Development Program of China (2022YFD2100802) and the China Central Public Interest Scientific Institution Basal Research Fund (1630012025119 and CATASCXTD202404)

About author:  Pei Yu, E-mail: yupei0519@163.com; #Correspondence Chunming Liu, E-mail: liuchunming@cn.wilmar-intl.com; Jihong Wu, E-mail: wjh7268@cau.edu.cn

Cite this article: 

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