The sequences and positions of genes in the coffee plant show that they evolved independently from genes with similar functions in tea and chocolate, which also make caffeine.
That means coffee did not inherit caffeine-linked genes from a common ancestor, but instead developed them on its own.
With more than 2.25 billion cups consumed daily worldwide, coffee is the principal agricultural product of many tropical countries, researchers said.
"By looking at the coffee genome and genes specific to coffee, we were able to draw some conclusions about what makes coffee special," said Lashermes.
The team created a high-quality draft of the genome of Coffea canephora, which accounts for about 30 per cent of the world's coffee production, according to the Manhattan-based National Coffee Association.
Next, the scientists looked at how coffee's genetic makeup is distinct from other species.
Coffee also has an expanded collection of N-methyltransferases, enzymes that are involved in making caffeine.
Upon taking a closer look, the researchers found that coffee's caffeine enzymes are more closely related to other genes within the coffee plant than to caffeine enzymes in tea and chocolate.
This finding suggests that caffeine production developed independently in coffee. If this trait had been inherited from a common ancestor, the enzymes would have been more similar between species.
"By looking at which families of genes expanded in the plant and the relationship between the genome structure of coffee and other species, we were able to learn about coffee's independent pathway in evolution, including - excitingly - the story of caffeine," said Albert.
According to estimates by the International Coffee Organisation, more than 8.7 million tonnes of coffee were produced in 2013, revenue from exports amounted to USD 15.4 billion in 2009-2010, and the sector employed nearly 26 million people in 52 countries during 2010.
