Table 3.

The list of plasma metabolites obtained in +ESI, processed through Profinder and analyzed in MPP are arranged in ascending order of their mass range. Metabolites from the PLS-DA model without missing values were ranked according to the significance and variability and identified using various databases.

Sr. no.	Compounds	Mass (Da)	RT (min)	p Value (corrected)	FC (K vs P)	FC (K vs V)	FC (P vs V)	Abundance based order	±PPM error
1	LysoPC(22:5(7Z,10Z,13Z,16Z,19Z))	569.3544	29.83	9.37E−04	2.75	1.00	−2.75	K = V > P	−3.81
2	Homoarginine	188.1524	5.35	9.37E−04	2.81	1.01	−2.77	K = V > P	−9.69
3	Unknown	1016.679	36.00	9.37E−04	2.85	1.05	−2.70	K = V > P	–
4	Unknown	278.1842	5.52	0.009072	2.31	−1.00	−2.32	K = V > P	–
5	Unknown	622.0015	5.39	4.28E−04	3.12	3.12	−1	K > P = V	–
6	1-O-Sinapoyl-beta-d-glucose	386.1439	5.77	0.01693	1.80	2.95	1.64	K > P > V	−7.64
7	Sphinganine	301.2291	19.68	0.00583	1.93	3.29	1.70	K > P > V	0.57
8	DG(18:3(9Z,12Z,15Z)/20:2(11Z,14Z)/0:0)	642.4563	33.70	0.002483	2.57	2.97	1.15	K > P > V	4.43
9	Hydroxyvalerylcarnitine	263.2615	25.14	3.74E−04	3.02	3.45	1.14	K > P > V	2.48
10	Unknown	751.6487	5.25	0.008485	1.66	3.28	1.97	K > P > V	–
11	N-Stearoylethanolamine	327.3137	27.82	0.002483	2.76	1.28	−2.16	K > V > P	−5.71
12	d-Threitol	122.0383	9.02	0.002113	2.85	1.40	−2.03	K > V > P	−0.34
13	21-Hydroxydydrogesterone glucuronide	504.2762	23.38	0.001943	2.90	1.47	−1.96	K > V > P	3.82
14	8-Hydroxyguanine	299.119	11.02	0.001819	2.96	2.05	−1.44	K > V > P	−11.99
15	2-Deoxyuridine	228.1109	5.79	1.90E−04	3.30	1.21	−2.74	K > V > P	5.02
16	PS(19:0/0:0)	539.3645	24.08	0.002217	2.82	1.35	−2.08	K > V > P	−4.78
17	2,3-Dinor-6-keto-prostaglandin F1α	342.2884	23.04	0.002003	2.87	1.42	−2.01	K > V > P	2.56
18	PA(14:0/14:0)	592.3261	22.66	0.001766	2.95	1.56	−1.88	K > V > P	−0.54
19	Docosanamidoacetic acid	397.356	29.87	0.002113	2.84	1.38	−2.05	K > V > P	−2.41
20	16-Hydroxypalmitic acid	271.2516	24.22	6.06E−04	3.31	1.91	−1.74	K > V > P	−3.77
21	Dibutyl phthalate	278.1553	28.78	1.45E−06	3.72	1.31	−2.87	K > V > P	−3.15
22	2-Oxopentanoic acid	116.0626	24.55	0.001766	2.98	2.08	−1.43	K > V > P	−4.77
23	Argininosuccinic acid	290.1134	23.41	0.001757	2.98	2.09	−1.42	K > V > P	−3.34
24	l-Kynurenine	208.1097	23.40	4.40E−04	3.33	1.67	−1.99	K > V > P	−7.95
25	1α,25-dihydroxy-11-(4-hydroxymethylphenyl)-9,11-didehydrovitamin D3	520.4126	33.94	0.002678	2.79	1.37	−2.02	K > V > P	−4.17
26	Unknown	287.2827	23.78	0.001819	2.96	2.04	−1.45	K > V > P	–
27	3-Hydroxyoctanoyl carnitine	303.2051	15.69	0.001701	2.99	2.11	−1.41	K > V > P	6.92
28	4-Methylthio-2-oxobutanoic acid	148.0159	35.41	0.017991	2.40	1.47	−1.63	K > V > P	0.56
29	Paired-like homeodomain transcription factor 3	8804.468	20.27	0.001903	2.95	2.03	−1.45	K > V > P	6.89
30	l-Octanoylcarnitine	287.2493	25.20	1.90E−04	3.30	1.20	−2.74	K > V > P	−7.77
31	Unknown	735.6437	35.91	0.001766	2.97	2.06	−1.43	K > V > P	–
32	2-Methoxyestrone	300.1383	9.037	9.37E−04	−2.76	1	2.76	P > K = V	−4.52
33	N-Docosanoyl taurine	447.3026	20.11	9.37E−04	−2.76	1	2.76	P > K = V	4.68
34	L-2,4-diaminobutanoate	118.0425	8.82	1.90E−04	−3.07	1	3.07	P > K = V	−5.95
35	Capryloylglycine	201.1733	8.75	9.37E−04	−2.76	−1.00	2.76	P > K = V	−4.84
36	Malonuric acid	146.0374	8.83	1.90E−04	−3.07	−1	3.07	P > K = V	5.92
	Transcription factor HFK1	15,119.04	17.82	9.37E−04	−2.75	−1	2.75	P > K = V	8.55
38	Unknown	303.2065	15.20	9.37E−04	−2.75	−1	2.75	P > K = V	–
39	Coumaric acid	164.0482	8.83	9.37E−04	−2.69	1.14	3.07	P > K > V	−8.61
40	5-Methylcytosine	125.0846	10.92	0.004456	−2.33	1.16	2.71	P > K > V	−8.74
41	LysoPC(18:0)	523.3677	26.96	0.017991	−1.85	1.41	2.62	P > K > V	−5.17
42	Benzoic acid	122.0374	8.83	9.37E−04	−2.65	1.15	3.06	P > K > V	−9.66
43	Traumatic acid	228.1488	8.79	9.37E−04	−2.76	−1.00	2.76	P > V = K	4.26
44	1,25-Dihydroxyvitamin D3 3-glycoside	578.2892	24.66	9.37E−04	−2.76	−1	2.76	P > V = K	0.15
45	(2E,6E,8E)N-Isobutyl-2,6,8-hexadecatriene-10-yneamide	301.2272	19.45	9.37E−04	−2.76	−1	2.76	P > V = K	2.42
46	Putative reverse transcriptase	6626.596	17.88	9.37E−04	−2.75	−1	2.75	P > V = K	7.45
47	Inositol cyclic phosphate	242.0381	11.36	0.004514	−2.70	−1.39	1.94	P > V > K	0.09
48	12α-Hydroxyerosone	368.1073	10.06	0.004862	−2.67	−1.42	1.87	P > V > K	−2.51
49	Guanidinoacetic acid	117.0583	12.14	0.004862	−2.66	−1.43	1.86	P > V > K	−8.61
50	Glycochenodeoxycholate	449.3177	23.00	0.005034	−2.66	−1.49	1.84	P > V > K	8.88
51	Melatonin	232.1593	13.85	0.005267	−2.65	−1.45	1.82	P > V > K	−1.97
52	10-Formyl tetrahydrofolyl l-glutamate	602.2897	24.73	9.37E−04	−2.76	−1	2.76	P > V > K	0.14
53	21-Hydroxypregnenolone	332.1452	31.32	0.006784	−2.61	−2.01	1.29	P > V > K	−8.83
54	LysoPE(18:3(6Z,9Z,12Z)/0:0)	475.2726	25.23	0.005976	−2.64	−1.93	1.36	P > V > K	−3.17
55	N-Heptanoylglycine	187.0642	12.11	0.004414	−2.71	−1.37	1.97	P > V > K	9.5
56	2-Hydroxy-13-O-d-glucuronoside-octadec-9Z-enoate	490.3318	13.84	0.004862	−2.67	−1.43	1.87	P > V > K	−8.2
57	Dehydrospermidine	143.0739	12.14	0.004862	−2.67	−1.42	1.88	P > V > K	−14.42
58	9-Hydroxyphenanthrene	194.0813	12.50	0.005181	−2.65	−1.43	1.85	P > V > K	7.51
59	Valine	117.0582	11.36	0.004414	−2.71	−1.37	1.96	P > V > K	−7.75
60	6-Amino-2-oxohexanoate	145.0533	12.14	0.004862	−2.66	−1.43	1.86	P > V > K	−4.15
61	Valerenic acid	234.1746	13.85	0.004862	−2.67	−1.42	1.87	P > V > K	−8.3
62	2-(3-Carboxy-3-aminopropyl)-l-histidine	256.1567	13.84	0.004862	−2.67	−1.42	1.87	P > V > K	−7.36
63	1α-hydroxy-2β-(5-hydroxypentoxy) vitamin D3	502.3023	13.62	0.004862	−2.68	−1.41	1.90	P > V > K	1.98
64	Unknown	287.2481	22.81	0.004514	−2.70	−1.38	1.94	P > V > K	–
65	l-Hexanoylcarnitine	259.18	15.11	0.004862	−2.67	−1.42	1.88	P > V > K	3.78
66	beta-Alanyl-l-arginine	245.164	12.58	9.37E−04	−3.02	−1.39	2.16	P > V > K	−6.56
67	Splicing factor 1 isoform 4	15,859.4	17.68	9.37E−04	−2.76	−1	2.76	P > V > K	6.88
68	Catechin	290.1154	23.17	0.004862	−2.66	−1.43	1.86	P > V > K	3.65
69	16,17-Epoxydeoxycorticosterone acetate	386.1762	22.61	0.004862	−2.67	−1.43	1.86	P > V > K	5.92
70	Unknown	1895.032	11.48	0.004537	−2.69	−1.39	1.93	P > V > K	–
71	l-Aspartate 4-semialdehyde	117.0789	5.52	0.001141	2.72	−1.00	−2.73	V > K > P	−4.05
72	1α,25-dihydroxy-26,27-dipropylvitamin D3	500.4923	28.41	9.37E−04	2.76	−1.03	−2.86	V > K > P	6.72
73	Unknown	471.8662	5.00	0.005393	1.10	−2.83	−3.13	V > K > P	–
74	Unknown	444.2072	23.98	0.0033	−2.56	−2.84	−1.11	V > P > K	–
75	10,11-Dihydro-20-trihydroxy-leukotriene B4	386.2481	22.15	9.37E−04	−2.76	−1	2.76	V > P > K	−10.48
76	DG(14:0/14:1(9Z)/0:0)	510.392	36.17	0.013222	−2.02	−2.86	−1.41	V > P > K	0.71

Abbreviations: RT – retention time, p – calculated probability and FC – fold change.