Table 3.
Metabolite composition of factors of interest.
| Factor 1 | ||
|---|---|---|
| Metabolite | Subpathway | Factor loading |
| Oleate/vaccenate (18:1) | Long-chain fatty acid | 0.91 |
| Eicosenoate (20:1) | Long-chain fatty acid | 0.88 |
| Myristoleoylcarnitine (C14:1)* | Fatty acid metabolism (acylcarnitine) | 0.87 |
| 10-Heptadecenoate (17:1n7) | Long-chain fatty acid | 0.87 |
| Dihomo-linoleic acid (20:2n6) | Polyunsaturated Fatty Acid (n3 and n6) | 0.87 |
| 3-Hydroxylaurate | Fatty Acid, Monohydroxy | 0.87 |
| Palmitate (16:0) | Long-chain fatty acid | 0.87 |
| Linoleic acid (18:2n6) | Polyunsaturated Fatty Acid (n3 and n6) | 0.86 |
| Unknown | -- | 0.86 |
| Palmitoleate (16:1n7) | Long-chain fatty acid | 0.85 |
| Factor 5 | ||
| Metabolite | Subpathway | Factor loading |
| Valine | Leucine, Isoleucine and Valine Metabolism | 0.68 |
| Urea | Urea cycle; Arginine and Proline Metabolism | 0.66 |
| 2-Methylbutyrylcarnitine (C5) | Leucine, Isoleucine and Valine Metabolism | 0.65 |
| Isovalerylcarnitine (C5) | Leucine, Isoleucine and Valine Metabolism | 0.64 |
| Unknown | Urea adduct | 0.62 |
| Propionylcarnitine (C3) | Fatty Acid Metabolism (also BCAA Metabolism) | 0.62 |
| 2-Oxoarginine* | Urea cycle; Arginine and Proline Metabolism | 0.61 |
| Argininate* | Urea cycle; Arginine and Proline Metabolism | 0.59 |
| Dihydroorotate | Pyrimidine Metabolism, Orotate containing | 0.59 |
| Kynurenate | Tryptophan metabolism | 0.57 |
| Factor 7 | ||
| Metabolite | Subpathway | Factor loading |
| Unknown | -- | 0.83 |
| Oleoylcarnitine (C18:1) | Fatty Acid Metabolism(Acyl Carnitine) | 0.66 |
| Linoleoylcarnitine (C18:2)* | Fatty Acid Metabolism(Acyl Carnitine) | 0.64 |
| 5-Oxoproline | Glutathione metabolism | 0.64 |
| Dihomo-linolenoylcarnitine (C20:3n3 or 6)* | Fatty Acid Metabolism(Acyl Carnitine) | 0.64 |
| Heme | Hemoglobin and Porphyrin Metabolism | 0.64 |
| Arachidonoylcarnitine (C20:4) | Fatty Acid Metabolism(Acyl Carnitine) | 0.61 |
| Pyruvate | Glycolysis, Gluconeogenesis, and Pyruvate Metabolism | 0.57 |
| Dihomo-linoleoylcarnitine (C20:2)* | Fatty Acid Metabolism(Acyl Carnitine) | 0.57 |
| Adrenoylcarnitine (C22:4)* | Fatty Acid Metabolism(Acyl Carnitine) | 0.56 |
| Factor 8 | ||
| Metabolite | Subpathway | Factor loading |
| Diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])* | Diacylglycerol | 0.64 |
| Palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]* | Diacylglycerol | 0.64 |
| Linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]* | Diacylglycerol | 0.63 |
| Palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]* | Diacylglycerol | 0.63 |
| Oleoyl-linoleoyl-glycerol (18:1/18:2) [2] | Diacylglycerol | 0.60 |
| Oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]* | Diacylglycerol | 0.59 |
| Linoleoyl-arachidonoyl-glycerol (18:2/20:4) [1]* | Diacylglycerol | 0.58 |
| Palmitoleoyl-arachidonoyl-glycerol (16:1/20:4) [2]* | Diacylglycerol | 0.57 |
| Oleoyl-linoleoyl-glycerol (18:1/18:2) [1] | Diacylglycerol | 0.56 |
| Oleoyl-arachidonoyl-glycerol (18:1/20:4) [1]* | Diacylglycerol | 0.54 |
| Factor 9 | ||
| Metabolite | Subpathway | Factor loading |
| Androstenediol (3beta,17beta) disulfate (2) | Androgenic Steroids | 0.82 |
| 21-Hydroxypregnenolone disulfate | Pregnenolone Steroids | 0.74 |
| Unknown | -- | 0.74 |
| Androstenediol (3beta,17beta) disulfate (1) | Androgenic Steroids | 0.70 |
| Unknown | -- | 0.69 |
| Unknown | -- | 0.69 |
| Androstenediol (3beta,17beta) monosulfate (2) | Androgenic Steroids | 0.69 |
| Unknown | -- | 0.68 |
| Dehydroisoandrosterone sulfate (DHEA-S) | Androgenic Steroids | 0.67 |
| Pregnenediol disulfate (C21H34O8S2)* | pregnenediol disulfate (C21H34O8S2)* | 0.67 |
*
Indicates tier 2 identification in which no commercially available authentic standards could be found, however annotated based on accurate mass, spectral and chromatographic similarity to tier 1 identified compounds