Research on fungal volatile organic compounds (VOCs) has increased worldwide in the last 10 years, but marine fungal volatilomes remain underexplored. Similarly, the hormone‐signaling pathways, agronomic significance, and biocontrol potential of VOCs in plant‐associated fungi make the area of research extremely promising. In the current investigation, VOCs of the isolates—Aspergillus sp. GSBT S13 and GSBT S14 from marine sediments, and Bulbithecium sp. GSBT E3 from Eucalyptus foliage were extracted using Head Space solid phase microextraction, followed by gas chromatography‐mass spectrometry, identification, statistical analyses, and prediction of functions by KEGG COMPOUND and STITCH 5.0 databases. The significance of this research is fingerprinting VOCs of the isolates from distinct origins, identification of compounds using three libraries (NIST02, NIST14, and W9N11), and using bioinformatic tools to perform functional analysis. The most important findings include the identification of previously unreported compounds in fungi—1‐methoxy naphthalene, diethyl phthalate, pentadecane, pristane, and nonanal; the prediction of the involvement of small molecules in the degradation of aromatic compound pathways and activation, inhibition, binding, and catalysis of metabolites with predicted protein partners. This study has ample opportunity to validate the findings and understand the mechanism or mode of action, the interspecies interactions, and the role of the metabolites in geochemical cycles.