. 2020 Feb 12;15(2):e0228675. doi: 10.1371/journal.pone.0228675

Table 1. List of few significantly important metabolites (RRI and RRC) with their names, molecular formula (MF), compound type, fold change (FC) and genomes identifier number (KEGG ID/HMDB ID) in cotton leaves under control and pathogen inoculated conditions.

Metabolite Name	KEGG/HMDB ID	Molecular Formula	Compound Type	Fold changes in SMRM RTST STSM RTRM
Glutathione	C00051	C₁₀H₁₇N₃O₆S	Amino acid		2.7		3.46
Pyruvic acid	C00022	C₃H₄O₃	Organic acid		4.68
L-Malic acid	C00149	C₄H₆O₅	Organic acid		3.81
Prostaglandin	C00584	C₂₃H₃₈O₈	Fatty acyls	0.432	3.94	0.254	2.211
Quercitin	C00389	C₁₅H₁₀O₇	Flavonoids		1.50
L-Asparagine	C00152	C₄H₈N₂O₃	Amino acid		0.17	60.96
Phosphocholine (PC)	C00588	C₅H₁₄NO₄P	Phospholipid	0.566		3.45	2.151
Petunidin	C08727	C₁₆H₁₃ClO₇	Flavonoid			0.50
(-)-Epigallocatechin	C12136	C₁₅H₁₄O₇	Flavonoid			0.48
(+)-Gallocatechin	C12127	C₁₅H₁₄O₇	Flavonoid		2.04	0.477
Glycyrol	C16968	C₂₁H₁₈O₆	Isoflavonoid		3.5	0.3
Aloinoside B	C17780	C₂₇H₃₂O₁₃	Benzenoid		3.05	0.36
Phlorizin	C01604	C₂₁H₂₄O₁₀	Flavonoid		3.39	0.24
Aspidofractine	C09040	C₂₂H₂₆N₂O₃	Alkaloid		5.83	0.31
Asparagoside A	C08886	C₃₃H₅₄O₈	Steroid		3.2	0.31
Dioscin	C08897	C₄₅H₇₂O₁₆	Steroid		10.5	0.12	1.96
Bis(glutathionyl)spermine	C16563	C₃₀H₅₆N₁₀O₁₀S₂	Amino acid			0.25
Spinasaponin A	C08984	C₄₂H₆₆O₁₄	Terpenoid	0.44	4.7	0.17	1.88
L-Fucose	C01019	C₆H₁₂O₅	Sugar		0.466
Quercetin 3-O-glucoside	C05623	C₂₁H₂₀O₁₂	Flavonoid		1.64
Orientin	C10114	C₂₁H₂₀O₁₁	Flavonoid		1.88
Cellobiose	C00185	C₁₂H₂₂O₁₁	Sugar		3.4
Chrosimate	C00251	C₁₀H₁₀O₆	Organic acid		0.4
Baptifoline	C10755	C₁₅H₂₀N₂O₂	Alkaloid		0.39
Citramalic acid	C00815	C₅H₈O₅	Fatty acid	1.73
Tragopogonsaponin C	HMDB0037912	C₅₁H₇₂O₁₇	Terpenoid		6.98
Azl	HMDB0031775	C₄₈H₇₄O₁₈	Terpenoid		6.81	0.21	2.28
Flazine	HMDB0033459	C₁₇H₁₂N₂O₄	Alkaloid		2.10	0.47
Benzosimuline	HMDB0031930	C₂₀H₁₉NO₂	Alkaloid		2.32
Methionyl-Phenylalanine	HMDB0028980	C₁₄H₂₀N₂O₃S	Amino acid		2.30	0.32
Acetylcorinoline	73548	C₂₃H₂₃NO₆	Alkaloid		2.30	0.37
Torvoside F	HMDB0041531	C₄₅H₇₄O₁₈	Steroid		8.95	0.2	2.33
Alliofuroside A	HMDB0041051	C₄₄H₇₂O₁₈	Steroid		10.98
Olitorin	HMDB0034361	C₃₅H₅₂O₁₄	Steroid				2.4
Cyclopassifloside VII	HMDB003	C₃₇H₆₂O₁₃	Terpenoid		2.44	0.36
Oroselone	HMDB0033925	C₁₄H₁₀O₃	Phenylpropanoid		2.4
Theaflavin	HMDB0005788	C₂₉H₂₄O₁₂	Flavonoid		1.8	0.53
Wampetin	HMDB0030080	C₂₁H₁₈O₆	Phenylpropanoid		3.6	0.2
Tuberoside D	HMDB0034304	C₄₅H₇₄O₁₇	Steroid				3.6
Torvoside C	HMDB0029623	C₃₉H₆₄O₁₃	Steroid	0.33	3.62	0.24	2.62
Camelliagenin B	90000	C₃₀H₄₈O₅	Terpenoid		5.2
Launobine	HMDB0030217	C₁₈H₁₇NO₄	Alkaloid		5.0
Goyaglycoside c	HMDB0038349	C₃₈H₆₂O₉	Steroid		4.7
Floribundoside	HMDB0033739	C₂₁H₂₂O₁₀	Flavonoid		4.5
Pisumoside B	HMDB0037125	C₃₂H₅₂O₁₆	Terpenoid		4.4
Bayogenin	53775	C₃₀H₄₈O₅	Terpenoid		4.2
Patuletin	C10118	C₁₆H₁₂O₈	Flavonoid		4.1
Divanillyltetrahydrofuran ferulate	HMDB0032730	C₃₀H₃₂O₈	Phenylpropanoid		4.0
Dihydropanaxacol	HMDB0032675	C₁₇H₂₈O₃	Flavonoid		3.3
N-a-Acetyl-L-arginine	HMDB0004620	C₈H₁₆N₄O₃	Amino acid		2.1
Pitheduloside I	HMDB0034036	C₃₀H₄₈O₅	Terpenoid		2.9
Asparaginyl-Isoleucine	HMDB0028734	C₁₀H₁₉N₃O₄	Amino acid		2.2
Argenteane	HMDB0039454	C₄₀H₄₆O₈	Lignin		2.6
4-Hydroxynonenal	HMDB0036332	C₉H₁₆O₂	Fatty acid		3.1
Inulobiose	C01711	C₁₂H₂₂O₁₁	Sugar		3.18
Isolicopyranocoumarin	HMDB0035479	C₂₁H₂₀O₇	Flavonoid		3.1
Hoduloside III	HMDB0039072	C₄₇H₇₆O₁₇	Terpenoid		3.3
Molludistin 2''-rhamnoside	HMDB0037418	C₂₇H₃₀O₁₃	Flavonoid		3.4
alpha-Spinasterol 3-glucoside	HMDB0033775	C₃₅H₅₈O₆	Steroid		3.6
4'-Hydroxyacetophenone 4'-[4hydroxy-3,5-dimethoxybenzoyl(->5)-apiosyl-(1->2)-glucoside]	HMDB0036332	C₂₈H₃₄O₁₅	Tannin		3.7
Myricetin 3-[glucosyl-(1->2)rhamnoside] 7-[rhamnosyl-(1>2)-glucoside]	HMDB0038823	C₃₉H₅₀O₂₆	Flavonoid		4.00
Nelumboside (RRC)	HMDB0038464	C₂₇H₂₈O₁₈	Flavonoid	3.2
Cyclotricuspidoside C (RRC)	HMDB0033636	C₄₃H₇₂O₁₇	Terpenoid	2.4
Aromadendrin (RRC)	C00974	C₁₅H₁₂O₆	Flavonoid	1.8			0.6
Stigmasterol (RRC)	C05442	C₂₉H₄₈O	Fatty acid	1.4			0.67
Delta 2- THA (δ2-tetracosahexaenoic acid) (RRC)	LMFA01030852	C₂₄H₃₄O₂	Fatty acid	1.12
(3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)glucoside] (RRC)	HMDB0038327	C₂₄H₄₂O₁₁	Fatty acid	1.95
Elaterinide (RRC)	HMDB0035893	C₃₈H₅₄O₁₃	Steroid	1.9
2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5cyclohexanetrione	HMDB0033191	C₁₃H₁₈O₄	Terpenoid	1.08
L-Glutamate	C00025	C₅H₉NO₄	Amino acid		2.6		2.5
L-Aspartic acid	C00049	C₄H₇NO₄	Amino acid				2.5
N2-Fructopyranosylarginine	HMDB0041541	C₁₂H₂₄N₄O₇	Amino acid		26.9
Cinnzeylanol	HMDB0036010	C₂₀H₃₂O₇	Terpenoid		15.6		2.8
Calenduloside B	HMDB0039413	C₄₈H₇₈O₁₈	Terpenoid		14.1	0.08
(-)-Dioxybrassinin	HMDB0038634	C₁₁H₁₂N₂O₂S₂	Amino acid		9.6
Dihydrowyerone	HMDB0039493	C₁₄H₁₄O₄	Fatty acid		1.2	0.6	0.6
N-a-acetylcitrulline	HMDB000856	C₈H₁₅N₃O₄	Amino acid		2.1		0.4
Raphanusamic acid	HMDB0041280	C₄H₅NO₂S₂	Amino acid		0.3
Epirosmonol	HMDB0035812	C₂₀H₂₆O₅	Terpenoid				2.8
Arjunolic acid	HMDB0034502	C₃₀H₄₈O₅	Terpenoid				1.9
Oleanolic acid	HMDB0036357	C₄₁H₆₆O₁₂	Terpenoid		2.8	7.3	0.2
Cephradione A	HMDB0034364	C₁₈H₁₁NO₄	Alkaloid		1.7	0.5

Where SMRM (Susceptible mock inoculated, Resistant mock inoculated) RTST (Resistant treated and Susceptible treated) STSM (Susceptible treated and mock inoculated) RTRM (Resistant treated and mock inoculated)

Compound Database ID = HMDB: Human Metabolome Database, LMGP and LMFA: LIPID MAPS, Number: METLIN.

RRI: RT vs ST, RT vs RM, ST vs SM.

RRC: RM vs SM