Code/trivial name (a)	IUPAC name/SMILES notation/InChiKey (b)	Structural formula (c)
1,4‐dimethylnaphthalene	1,4‐dimethylnaphthalene APQSQLNWAIULLK‐UHFFFAOYSA‐N Cc1ccc(C)c2ccccc12
M21 1‐hydroxymethyl‐4‐methylnaphthalene	(4‐methylnaphthalen‐1‐yl)methanol RRSGUDDGNKMFRY‐UHFFFAOYSA‐N Cc1ccc(CO)c2ccccc12
Glycoside conjugates of M21	One example of several possible glycoside structures: (4‐methylnaphthalen‐1‐yl)methyl L‐glucopyranoside VXPLOPHXPXEBSS‐KYLYMASSSA‐N Cc1ccc(COC2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccccc21
M23 4‐methyl‐1‐naphthoic acid	4‐methylnaphthalene‐1‐carboxylic acid SIVYRLBDAPKADZ‐UHFFFAOYSA‐N O=C(O)c1ccc(C)c2ccccc21
Gly‐M23 glycine conjugate of M23	N‐(4‐methylnaphthalene‐1‐carbonyl)glycine ONRMQUIJXGTWIZ‐UHFFFAOYSA‐N O=C(O)CNC(=O)c1ccc(C)c2ccccc21
Orn‐M23 ornithine conjugate of M23	One possible structures of the conjugate: N 5‐(4‐methylnaphthalene‐1‐carbonyl)ornithine NYTODGAWHRBOAO‐UHFFFAOYSA‐N O=C(O)C(N)CCCNC(=O)c1ccc(C)c2ccccc21
1,4‐dimethylnaphthol	One example of several possible structures (position of OH group not determined): 1,4‐dimethylnaphthalen‐2‐ol INBDACYHPDXEOQ‐UHFFFAOYSA‐N Cc1cc(O)c(C)c2ccccc12

IUPAC: International Union of Pure and Applied Chemistry; SMILES: simplified molecular‐input line‐entry system; InChiKey: International Chemical Identifier Key.

^(a)The metabolite name in bold is the name used in the conclusion.

^(b)ACD/Name 2021.1.3 ACD/Labs 2021.1.3 (File Version N15E41, Build 123232, 7 July 2021).

^(c)ACD/ChemSketch 2021.1.3 ACD/Labs 2021.1.3 (File Version C25H41, Build 123835, 28 August 2021).