Table 3.

Occurrence of metabolites in periapical lesions compared with healthy control.

Metabolitesa	Cluster	PubChem ID	Healthy control	Periapical abscess	Radicular cyst	Periapical granuloma
Palmitic acid	GM	985	√	√	√	√
Stearic acid	GM	5281	√	√	√	√
Eicosane	_	8222	√	√	√	√
2-Bromotetradecane	K	12798926	√	√	√	√
Hexadecane	AK	11006	√	√	√	√
Citric acid	AK	311	√	√	√	√
Myristic acid	_	11005	√	√	√	√
2,6,11-Trimethyl dodecane	HN	35768	√	√	√	√
Urea	N	1176	√	√	√	√
Nonadecane	N	12401	0	√	√	√
2-Methylhexacosane	N	150931	0	√	√	√
Disulfide, di-tert-dodecyl	N	117981	0	√	√	√
Oleic acid	F	445639	√	0	0	0
1,54-Dibromo-tetrapentacontane	E	545963	√	0	0	0
Pentadecanoic acid	E	13849	√	0	0	0
3-Dodecanol	E	139108	√	0	0	0
2-Hexadecyl-1-eicosanol	D	86602	√	0	0	0
10-Undecynoic acid	D	31039	√	0	0	0
L-Aspartic acid	D	5960	√	0	0	0
L-Glutamic acid	D	33032	√	0	0	0
2-Methyl-1,5-heptadiene-3,4-diol	D	5366259	√	0	0	0
2-Butenedioic acid	C	444972	√	0	0	0
Itaconic acid	C	811	√	0	0	0
Glycolic acid	C	757	√	0	0	0
17-Octadecynoic acid	J	1449	0	√	0	0
4,4-Dimethoxy-2-methyl-2-butanol	I	4439980	0	√	0	0
2,2-Dimethyl-1-octanol	I	520068	0	√	0	0
2-Hydroxy-3-methylbutyric acid	I	99823	0	√	0	0
Octacosane	I	12408	0	√	0	0
3-Ethyl-5-(2-ethylbutyl)-octadecane	I	292285	0	√	0	0
Methyl isovalerate	I	11160	0	√	0	0
1-Iodo-tetracosane	_	11282694	0	√	0	0
10-Methylnonadecane	_	530070	0	√	0	0
2-Propenoic acid	_	6581	0	√	0	0
2,2-Dimethyl-1-decanol	_	520069	0	√	0	0
1-Nonadecene	K	29075	0	0	√	0
5,5-Diethylpentadecane	K	85977274	0	0	√	0
Octadecane	K	11635	0	0	√	0
Methoxyacetic acid 4-hexadecyl ester	L	545959	0	0	√	0
5-Butyl-nonane	L	300476	0	0	√	0
Nonyl tetracosyl ether	L	87077463	0	0	√	0
Ethanimidic acid	L	178	0	0	√	0
8-Methyl-heptadecane	L	292723	0	0	√	0
3-Ethyl-3-methylheptane	L	140213	0	0	√	0
Nonadecyl pentafluoropropionate	L	91693316	0	0	√	0
11-Methyldodecanol	L	33865	0	0	√	0
Dodecyl nonyl ether	L	87077689	0	0	√	0
1-Piperidinecarboxaldehyde	L	17429	0	0	√	0
Beta-Sitosterol	_	222284	0	0	√	0
L-(+)-Lactic acid	P	107689	0	0	0	√
Decanoic acid	N	2969	0	0	0	√
Petroselinic acid	N	5281125	0	0	0	√
Octanoic acid	N	379	0	0	0	√
6-Ethyl-3-decanol	N	140584	0	0	0	√
Sulfurous acid, 2-propyl tridecyl ester	N	6420355	0	0	0	√
2,6,10-Trimethyl-dodecane	_	19773	0	0	0	√
2,6,10-Trimethyl-tetradecane	_	85785	0	0	0	√

^aThe colored metabolites are linked to Figure 2A color code.