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Fig. 9 | Journal of Cheminformatics

Fig. 9

From: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification

Fig. 9

Identification of predicted metabolites of Epicatechin in humans (which are assumed to be nearly identical for rats). The figure illustrates: a metabolites correctly identified by BMIT, and corresponding to masses (in Da) observed in our experimental study; b metabolites correctly identified by BMIT, and corresponding to masses observed exclusively in previous studies, and; c a previously reported metabolite of epicatechin not identified by BMIT. (2R)-2-(3,4-diOH-phenyl)-5,7-diOH-2,4-DBP stands for (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,4-dihydro-1-benzopyran-3-one

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