Table 2.
Putatively identified metabolites from the MWAS of autism cases and controls and the correlations of metabolites within the ASD families using two different analytical platforms
| Platform | Monoisotopic mass | OR (95% CI)a | Q value | dbIDb | Name | Source | Spearman correlationc |
||
|---|---|---|---|---|---|---|---|---|---|
| HILIC | ASD-Mother | ASD-Father | |||||||
| 129.1518 | < 0.01 | (< 0.01-0.03) | 0.04 | C01740 | Octylamine; N-Octylamine; Monoctylamine | Exogenous | −0.186 | 0.276 | |
| 155.1310 | <0.01 | (< 0.01-0.01) | 0.01 | C06184 | N-Methylpelletierine | Exogenous | 0.364 | 0.255 | |
| 149.9987 | 0.01 | (< 0.01-0.07) | 0.04 | HMDB42032 | Thiodiacetic acid | Endogenous | −0.282 | 0.178 | |
| 468.9511 | 0.04 | (0.01-0.15) | 0.01 | HMDB60640 | Lamivudine-triphosphate | Endogenous | NA | NA | |
| 85.0891 | 0.06 | (0.01-0.19) | 0.01 | HMDB34301 | Piperidine | Exogenous | −0.145 | −0.142 | |
| 323.3188 | 0.10 | (0.03-0.22) | 0.01 | HMDB34373 | N-(14-Methylhexadecanoyl)pyrrolidine | Exogenous | NA | NA | |
| 213.9879 | 0.10 | (0.03-0.25) | 0.01 | HMDB06801 | 2-Oxo-3-hydroxy-4-phosphobutanoic acid | Endogenous | NA | NA | |
| 141.0112 | 0.12 | (0.04-0.28) | 0.01 | HMDB60688 | Nornitrogen mustard | Endogenous | NA | NA | |
| 193.0600 | 0.13 | (0.04-0.31) | 0.02 | C16789 | Toxoflavine | Exogenous | NA | NA | |
| 350.0096 | 0.15 | (0.05-0.34) | 0.02 | HMDB37851 | Apigenin 7-sulfate | Exogenous | 0.346 | 0.299 | |
| 261.0402 | 0.17 | (0.06-0.39) | 0.02 | HMDB06049 | O-Phosphotyrosine | Endogenous | NA | NA | |
| 341.9739 | 0.19 | (0.08-0.39) | 0.01 | C18968 | Carbophenothion | Exogenous | 0.308 | 0.396 | |
| 276.0124 | 0.24 | (0.11-0.46) | 0.02 | C11570 | 2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-134oxadiazole | NA | NA | NA | |
| 204.9810 | 0.26 | (0.13-0.49) | 0.02 | C12284 | Saccharin sodium anhydrous | Exogenous | NA | NA | |
| 378.1943 | 0.30 | (0.16-0.54) | 0.02 | HMDB61127 | 4R-Hydroxy solifenacin | Endogenous | NA | NA | |
| 355.9497 | 0.31 | (0.15-0.58) | 0.04 | HMDB15610 | Silver sulfadiazine | Exogenous | 0.204 | 0.331 | |
| 263.0844 | 2.89 | (1.66-5.73) | 0.05 | HMDB42056 | Tulobuterol | Exogenous | 0.023 | 0.236 | |
| 500.3866 | 3.14 | (1.74-6.37) | 0.04 | C15379 | 3beta-Hydroxylanostane-711-dione acetate | Exogenous | −0.020 | 0.078 | |
| 471.0923 | 3.49 | (1.82-7.79) | 0.05 | HMDB61083 | desbutyl-lumefantrine | Endogenous | −0.185 | −0.116 | |
| 650.2211 | 5.84 | (2.50-17.5) | 0.03 | LMPK12050358 | 5-Hydroxy-734-trimethoxy-8-methylisoflavone 5-O-neohesperidoside | Exogenous | 0.241 | 0.195 | |
| RPLP | |||||||||
| 326.2093 | <0.01 | (<0.01-<0.01) | 0.05 | HMDB31963 | (3b6b8a12a)-812-Epoxy-7(11)-eremophilene-6812-trimethoxy-3-ol | Exogenous | 0.003 | 0.312 | |
| 230.0579 | <0.01 | (<0.01-<0.01) | 0.02 | LMPK13110003 | Visnagin | Exogenous | −0.115 | −0.037 | |
| 410.1818 | 0.06 | (0.01-0.18) | 0.02 | C08093 | Oseltamivir phosphate | Exogenous | NA | NA | |
| 274.2144 | 0.11 | (0.03-0.28) | 0.02 | C13854 | 1-Dodecanoyl-sn-glycerol | NA | −0.155 | −0.074 | |
| 217.0773 | 0.17 | (0.06-0.36) | 0.02 | HMDB15328 | Captopril | Exogenous | 0.211 | 0.466 | |
| 216.0746 | 0.19 | (0.08-0.38) | 0.02 | C17359 | 8-Hydroxyalanylclavam | Exogenous | 0.281 | 0.498 | |
| 269.1991 | 0.21 | (0.09-0.40) | 0.02 | HMDB32255 | N-(Ethoxycarbonyl)methyl)-p-menthane-3-carboxamide | Exogenous | NA | NA | |
| 322.1780 | 0.24 | (0.11-0.48) | 0.03 | HMDB32702 | Zeranol | Exogenous | NA | NA | |
| 386.2305 | 0.25 | (0.11-0.48) | 0.03 | C11990 | Oleandolide | Exogenous | NA | NA | |
| 332.2563 | 0.29 | (0.15-0.53) | 0.03 | C19621 | Floionolic acid | Exogenous | NA | NA | |
Only features with level 5 identification confidence (exact mass) and unambiguous compound matching with Human Metabolome Database (HMDB), Kyoto Encyclopedia of Genes and Genomes (KEGG), and LIPID MAPS are shown. For silver sulfadiazine, it is now located in the Toxin and Toxin Target Database (T3DB) with an accession number T3D3068. All of the metabolites were matched by exact mass through comparison with records in reference databases. Only O-phosphotyrosine was identified to level 2 (probable structure) by matching the MS/MS spectrum. A putatively annotated metabolite by exact mass, 2-oxophytanic acid, was not shown because its tandem mass spectrometry (MS/MS) spectrum did not match with the records in databases. Metabolites are sorted by size of the OR.
Input features to the model were log-transformed and scaled to have mean zero and unit variance.
Unique ID for the corresponding chemicals found in HMD, KEGG or LIPID MAPS.
Spearman’s rank correlations of annotated metabolites within the ASD families (i.e., in proband-mother, proband-father). NA represents the metabolite not consistently detected within the families.