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Ground chemicals suggested by David Osumi-Sutherland on Slack at https://obo-communitygroup.slack.com/archives/C01KUEWMSSC/p1675432789746889
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{ | |
"cells": [ | |
{ | |
"cell_type": "code", | |
"execution_count": 1, | |
"id": "b6055472", | |
"metadata": {}, | |
"outputs": [], | |
"source": [ | |
"import pandas as pd\n", | |
"import gilda" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 2, | |
"id": "e1d5f54d", | |
"metadata": {}, | |
"outputs": [ | |
{ | |
"data": { | |
"text/plain": [ | |
"['ST1',\n", | |
" 'ST2',\n", | |
" 'ST3',\n", | |
" ' ST4',\n", | |
" 'ST5',\n", | |
" 'ST6',\n", | |
" 'ST7',\n", | |
" 'ST8',\n", | |
" 'ST9',\n", | |
" 'ST10',\n", | |
" 'ST11',\n", | |
" 'ST12',\n", | |
" 'ST13',\n", | |
" 'ST14',\n", | |
" 'ST15',\n", | |
" 'ST16',\n", | |
" 'ST17',\n", | |
" 'ST18',\n", | |
" 'ST19',\n", | |
" 'ST20',\n", | |
" 'ST21',\n", | |
" 'ST22',\n", | |
" 'ST23',\n", | |
" 'ST24',\n", | |
" 'ST25',\n", | |
" 'ST26']" | |
] | |
}, | |
"execution_count": 2, | |
"metadata": {}, | |
"output_type": "execute_result" | |
} | |
], | |
"source": [ | |
"# Download this URL into the current folder. Springer tries to make this\n", | |
"# hard to do automatically, unforunately.\n", | |
"url = (\n", | |
" \"https://static-content.springer.com/esm/art\"\n", | |
" \"%3A10.1038%2Fs41588-022-01270-1/MediaObjects/41588_2022_1270_MOESM4_ESM.xlsx\"\n", | |
")\n", | |
"\n", | |
"workbook = pd.read_excel(\"41588_2022_1270_MOESM4_ESM.xlsx\", sheet_name=None)\n", | |
"list(workbook)" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 3, | |
"id": "a8350cfb", | |
"metadata": {}, | |
"outputs": [ | |
{ | |
"data": { | |
"text/html": [ | |
"<div>\n", | |
"<style scoped>\n", | |
" .dataframe tbody tr th:only-of-type {\n", | |
" vertical-align: middle;\n", | |
" }\n", | |
"\n", | |
" .dataframe tbody tr th {\n", | |
" vertical-align: top;\n", | |
" }\n", | |
"\n", | |
" .dataframe thead th {\n", | |
" text-align: right;\n", | |
" }\n", | |
"</style>\n", | |
"<table border=\"1\" class=\"dataframe\">\n", | |
" <thead>\n", | |
" <tr style=\"text-align: right;\">\n", | |
" <th></th>\n", | |
" <th>Metabolites</th>\n", | |
" <th>Compound ID (Metabolon)</th>\n", | |
" <th>CHRO_LIB_ENTRY_ID</th>\n", | |
" <th>COMP_ID</th>\n", | |
" <th>LIB_ID</th>\n", | |
" <th>SUPER_PATHWAY</th>\n", | |
" <th>SUB_PATHWAY</th>\n", | |
" <th>PATHWAY_SORTORDER</th>\n", | |
" <th>TYPE</th>\n", | |
" <th>INCHIKEY</th>\n", | |
" <th>SMILES</th>\n", | |
" <th>CAS</th>\n", | |
" <th>CHEMSPIDER</th>\n", | |
" <th>HMDB</th>\n", | |
" <th>HMDB_curated</th>\n", | |
" <th>KEGG</th>\n", | |
" <th>PUBCHEM</th>\n", | |
" <th>PUBCHEM_curated</th>\n", | |
" <th>PLATFORM</th>\n", | |
" </tr>\n", | |
" </thead>\n", | |
" <tbody>\n", | |
" <tr>\n", | |
" <th>2</th>\n", | |
" <td>S-1-pyrroline-5-carboxylate</td>\n", | |
" <td>X35</td>\n", | |
" <td>166164</td>\n", | |
" <td>42370</td>\n", | |
" <td>400</td>\n", | |
" <td>Amino Acid</td>\n", | |
" <td>Glutamate Metabolism</td>\n", | |
" <td>62</td>\n", | |
" <td>NAMED</td>\n", | |
" <td>DWAKNKKXGALPNW-REWHXWOFAV</td>\n", | |
" <td>OC(C1CCC=N1)=O</td>\n", | |
" <td>2906-39-0</td>\n", | |
" <td>10140206</td>\n", | |
" <td>HMDB0001301</td>\n", | |
" <td>HMDB0001301</td>\n", | |
" <td>C04322</td>\n", | |
" <td>11966181</td>\n", | |
" <td>11966181</td>\n", | |
" <td>Pos Early</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>3</th>\n", | |
" <td>spermidine</td>\n", | |
" <td>X50</td>\n", | |
" <td>157851</td>\n", | |
" <td>485</td>\n", | |
" <td>402</td>\n", | |
" <td>Amino Acid</td>\n", | |
" <td>Polyamine Metabolism</td>\n", | |
" <td>545</td>\n", | |
" <td>NAMED</td>\n", | |
" <td>ATHGHQPFGPMSJY-UHFFFAOYAK</td>\n", | |
" <td>NCCCCNCCCN</td>\n", | |
" <td>124-20-9</td>\n", | |
" <td>1071</td>\n", | |
" <td>HMDB0001257</td>\n", | |
" <td>HMDB0001257</td>\n", | |
" <td>C00315</td>\n", | |
" <td>1102</td>\n", | |
" <td>1102</td>\n", | |
" <td>Pos Late</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>4</th>\n", | |
" <td>1-methylnicotinamide</td>\n", | |
" <td>X55</td>\n", | |
" <td>155829</td>\n", | |
" <td>27665</td>\n", | |
" <td>400</td>\n", | |
" <td>Cofactors and Vitamins</td>\n", | |
" <td>Nicotinate and Nicotinamide Metabolism</td>\n", | |
" <td>4316</td>\n", | |
" <td>NAMED</td>\n", | |
" <td>LDHMAVIPBRSVRG-UHFFFAOYAE</td>\n", | |
" <td>C[N+]1=CC(C([NH-])=O)=CC=C1</td>\n", | |
" <td>1005-24-9</td>\n", | |
" <td>8305504</td>\n", | |
" <td>HMDB0000699</td>\n", | |
" <td>HMDB0000699</td>\n", | |
" <td>C02918</td>\n", | |
" <td>457</td>\n", | |
" <td>457</td>\n", | |
" <td>Pos Early</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>5</th>\n", | |
" <td>12,13-DiHOME</td>\n", | |
" <td>X62</td>\n", | |
" <td>143675</td>\n", | |
" <td>38395</td>\n", | |
" <td>209</td>\n", | |
" <td>Lipid</td>\n", | |
" <td>Fatty Acid, Dihydroxy</td>\n", | |
" <td>2030</td>\n", | |
" <td>NAMED</td>\n", | |
" <td>CQSLTKIXAJTQGA-FLIBITNWBI</td>\n", | |
" <td>CCCCCC(C(C/C=C\\CCCCCCCC(O)=O)O)O</td>\n", | |
" <td>263399-35-5</td>\n", | |
" <td>8412123</td>\n", | |
" <td>HMDB0004705</td>\n", | |
" <td>HMDB0004705</td>\n", | |
" <td>C14829</td>\n", | |
" <td>10236635</td>\n", | |
" <td>10236635</td>\n", | |
" <td>Neg</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>6</th>\n", | |
" <td>alpha-ketoglutarate</td>\n", | |
" <td>X93</td>\n", | |
" <td>146398</td>\n", | |
" <td>528</td>\n", | |
" <td>305</td>\n", | |
" <td>Energy</td>\n", | |
" <td>TCA Cycle</td>\n", | |
" <td>1445</td>\n", | |
" <td>NAMED</td>\n", | |
" <td>KPGXRSRHYNQIFN-UHFFFAOYAN</td>\n", | |
" <td>O=C(C(O)=O)CCC(O)=O</td>\n", | |
" <td>328-50-7,22202-68-2,305-72-6</td>\n", | |
" <td>50</td>\n", | |
" <td>HMDB0000208</td>\n", | |
" <td>HMDB0000208</td>\n", | |
" <td>C00026</td>\n", | |
" <td>51</td>\n", | |
" <td>51</td>\n", | |
" <td>Polar</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>...</th>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>1088</th>\n", | |
" <td>X-25828</td>\n", | |
" <td>X999925828</td>\n", | |
" <td>222982</td>\n", | |
" <td>63634</td>\n", | |
" <td>400</td>\n", | |
" <td>Unknown</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>UNNAMED</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>Pos Early</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>1089</th>\n", | |
" <td>X-25957</td>\n", | |
" <td>X999925957</td>\n", | |
" <td>223734</td>\n", | |
" <td>63908</td>\n", | |
" <td>400</td>\n", | |
" <td>Unknown</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>UNNAMED</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>Pos Early</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>1090</th>\n", | |
" <td>X-26054</td>\n", | |
" <td>X999926054</td>\n", | |
" <td>235788</td>\n", | |
" <td>64267</td>\n", | |
" <td>209</td>\n", | |
" <td>Unknown</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>UNNAMED</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>Neg</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>1091</th>\n", | |
" <td>X-26109</td>\n", | |
" <td>X999926109</td>\n", | |
" <td>237506</td>\n", | |
" <td>64399</td>\n", | |
" <td>209</td>\n", | |
" <td>Unknown</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>UNNAMED</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>Neg</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>1092</th>\n", | |
" <td>X-26111</td>\n", | |
" <td>X999926111</td>\n", | |
" <td>237508</td>\n", | |
" <td>64401</td>\n", | |
" <td>209</td>\n", | |
" <td>Unknown</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>UNNAMED</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>NaN</td>\n", | |
" <td>Neg</td>\n", | |
" </tr>\n", | |
" </tbody>\n", | |
"</table>\n", | |
"<p>1091 rows × 19 columns</p>\n", | |
"</div>" | |
], | |
"text/plain": [ | |
" Metabolites Compound ID (Metabolon) CHRO_LIB_ENTRY_ID \\\n", | |
"2 S-1-pyrroline-5-carboxylate X35 166164 \n", | |
"3 spermidine X50 157851 \n", | |
"4 1-methylnicotinamide X55 155829 \n", | |
"5 12,13-DiHOME X62 143675 \n", | |
"6 alpha-ketoglutarate X93 146398 \n", | |
"... ... ... ... \n", | |
"1088 X-25828 X999925828 222982 \n", | |
"1089 X-25957 X999925957 223734 \n", | |
"1090 X-26054 X999926054 235788 \n", | |
"1091 X-26109 X999926109 237506 \n", | |
"1092 X-26111 X999926111 237508 \n", | |
"\n", | |
" COMP_ID LIB_ID SUPER_PATHWAY \\\n", | |
"2 42370 400 Amino Acid \n", | |
"3 485 402 Amino Acid \n", | |
"4 27665 400 Cofactors and Vitamins \n", | |
"5 38395 209 Lipid \n", | |
"6 528 305 Energy \n", | |
"... ... ... ... \n", | |
"1088 63634 400 Unknown \n", | |
"1089 63908 400 Unknown \n", | |
"1090 64267 209 Unknown \n", | |
"1091 64399 209 Unknown \n", | |
"1092 64401 209 Unknown \n", | |
"\n", | |
" SUB_PATHWAY PATHWAY_SORTORDER TYPE \\\n", | |
"2 Glutamate Metabolism 62 NAMED \n", | |
"3 Polyamine Metabolism 545 NAMED \n", | |
"4 Nicotinate and Nicotinamide Metabolism 4316 NAMED \n", | |
"5 Fatty Acid, Dihydroxy 2030 NAMED \n", | |
"6 TCA Cycle 1445 NAMED \n", | |
"... ... ... ... \n", | |
"1088 NaN NaN UNNAMED \n", | |
"1089 NaN NaN UNNAMED \n", | |
"1090 NaN NaN UNNAMED \n", | |
"1091 NaN NaN UNNAMED \n", | |
"1092 NaN NaN UNNAMED \n", | |
"\n", | |
" INCHIKEY SMILES \\\n", | |
"2 DWAKNKKXGALPNW-REWHXWOFAV OC(C1CCC=N1)=O \n", | |
"3 ATHGHQPFGPMSJY-UHFFFAOYAK NCCCCNCCCN \n", | |
"4 LDHMAVIPBRSVRG-UHFFFAOYAE C[N+]1=CC(C([NH-])=O)=CC=C1 \n", | |
"5 CQSLTKIXAJTQGA-FLIBITNWBI CCCCCC(C(C/C=C\\CCCCCCCC(O)=O)O)O \n", | |
"6 KPGXRSRHYNQIFN-UHFFFAOYAN O=C(C(O)=O)CCC(O)=O \n", | |
"... ... ... \n", | |
"1088 NaN NaN \n", | |
"1089 NaN NaN \n", | |
"1090 NaN NaN \n", | |
"1091 NaN NaN \n", | |
"1092 NaN NaN \n", | |
"\n", | |
" CAS CHEMSPIDER HMDB HMDB_curated \\\n", | |
"2 2906-39-0 10140206 HMDB0001301 HMDB0001301 \n", | |
"3 124-20-9 1071 HMDB0001257 HMDB0001257 \n", | |
"4 1005-24-9 8305504 HMDB0000699 HMDB0000699 \n", | |
"5 263399-35-5 8412123 HMDB0004705 HMDB0004705 \n", | |
"6 328-50-7,22202-68-2,305-72-6 50 HMDB0000208 HMDB0000208 \n", | |
"... ... ... ... ... \n", | |
"1088 NaN NaN NaN NaN \n", | |
"1089 NaN NaN NaN NaN \n", | |
"1090 NaN NaN NaN NaN \n", | |
"1091 NaN NaN NaN NaN \n", | |
"1092 NaN NaN NaN NaN \n", | |
"\n", | |
" KEGG PUBCHEM PUBCHEM_curated PLATFORM \n", | |
"2 C04322 11966181 11966181 Pos Early \n", | |
"3 C00315 1102 1102 Pos Late \n", | |
"4 C02918 457 457 Pos Early \n", | |
"5 C14829 10236635 10236635 Neg \n", | |
"6 C00026 51 51 Polar \n", | |
"... ... ... ... ... \n", | |
"1088 NaN NaN NaN Pos Early \n", | |
"1089 NaN NaN NaN Pos Early \n", | |
"1090 NaN NaN NaN Neg \n", | |
"1091 NaN NaN NaN Neg \n", | |
"1092 NaN NaN NaN Neg \n", | |
"\n", | |
"[1091 rows x 19 columns]" | |
] | |
}, | |
"execution_count": 3, | |
"metadata": {}, | |
"output_type": "execute_result" | |
} | |
], | |
"source": [ | |
"df = workbook[\"ST2\"]\n", | |
"\n", | |
"# The header appears in the second row, with two garbage rows ahead\n", | |
"df.columns = list(df.iloc[1])\n", | |
"\n", | |
"# Drop the first two rows\n", | |
"df = df.tail(-2)\n", | |
"\n", | |
"df" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 5, | |
"id": "b03811e6", | |
"metadata": {}, | |
"outputs": [ | |
{ | |
"data": { | |
"text/html": [ | |
"<div>\n", | |
"<style scoped>\n", | |
" .dataframe tbody tr th:only-of-type {\n", | |
" vertical-align: middle;\n", | |
" }\n", | |
"\n", | |
" .dataframe tbody tr th {\n", | |
" vertical-align: top;\n", | |
" }\n", | |
"\n", | |
" .dataframe thead th {\n", | |
" text-align: right;\n", | |
" }\n", | |
"</style>\n", | |
"<table border=\"1\" class=\"dataframe\">\n", | |
" <thead>\n", | |
" <tr style=\"text-align: right;\">\n", | |
" <th></th>\n", | |
" <th>text</th>\n", | |
" <th>chebi_id</th>\n", | |
" <th>chebi_label</th>\n", | |
" <th>score</th>\n", | |
" </tr>\n", | |
" </thead>\n", | |
" <tbody>\n", | |
" <tr>\n", | |
" <th>0</th>\n", | |
" <td>S-1-pyrroline-5-carboxylate</td>\n", | |
" <td>CHEBI:17388</td>\n", | |
" <td>(S)-1-pyrroline-5-carboxylate</td>\n", | |
" <td>0.56</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>1</th>\n", | |
" <td>spermidine</td>\n", | |
" <td>CHEBI:16610</td>\n", | |
" <td>spermidine</td>\n", | |
" <td>0.78</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>2</th>\n", | |
" <td>1-methylnicotinamide</td>\n", | |
" <td>CHEBI:16797</td>\n", | |
" <td>1-methylnicotinamide</td>\n", | |
" <td>0.78</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>3</th>\n", | |
" <td>12,13-DiHOME</td>\n", | |
" <td>CHEBI:72665</td>\n", | |
" <td>12,13-DiHOME</td>\n", | |
" <td>0.78</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>4</th>\n", | |
" <td>alpha-ketoglutarate</td>\n", | |
" <td>CHEBI:16810</td>\n", | |
" <td>2-oxoglutarate(2-)</td>\n", | |
" <td>0.56</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>...</th>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" <td>...</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>1086</th>\n", | |
" <td>None</td>\n", | |
" <td>None</td>\n", | |
" <td>None</td>\n", | |
" <td>NaN</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>1087</th>\n", | |
" <td>None</td>\n", | |
" <td>None</td>\n", | |
" <td>None</td>\n", | |
" <td>NaN</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>1088</th>\n", | |
" <td>None</td>\n", | |
" <td>None</td>\n", | |
" <td>None</td>\n", | |
" <td>NaN</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>1089</th>\n", | |
" <td>None</td>\n", | |
" <td>None</td>\n", | |
" <td>None</td>\n", | |
" <td>NaN</td>\n", | |
" </tr>\n", | |
" <tr>\n", | |
" <th>1090</th>\n", | |
" <td>None</td>\n", | |
" <td>None</td>\n", | |
" <td>None</td>\n", | |
" <td>NaN</td>\n", | |
" </tr>\n", | |
" </tbody>\n", | |
"</table>\n", | |
"<p>1091 rows × 4 columns</p>\n", | |
"</div>" | |
], | |
"text/plain": [ | |
" text chebi_id chebi_label \\\n", | |
"0 S-1-pyrroline-5-carboxylate CHEBI:17388 (S)-1-pyrroline-5-carboxylate \n", | |
"1 spermidine CHEBI:16610 spermidine \n", | |
"2 1-methylnicotinamide CHEBI:16797 1-methylnicotinamide \n", | |
"3 12,13-DiHOME CHEBI:72665 12,13-DiHOME \n", | |
"4 alpha-ketoglutarate CHEBI:16810 2-oxoglutarate(2-) \n", | |
"... ... ... ... \n", | |
"1086 None None None \n", | |
"1087 None None None \n", | |
"1088 None None None \n", | |
"1089 None None None \n", | |
"1090 None None None \n", | |
"\n", | |
" score \n", | |
"0 0.56 \n", | |
"1 0.78 \n", | |
"2 0.78 \n", | |
"3 0.78 \n", | |
"4 0.56 \n", | |
"... ... \n", | |
"1086 NaN \n", | |
"1087 NaN \n", | |
"1088 NaN \n", | |
"1089 NaN \n", | |
"1090 NaN \n", | |
"\n", | |
"[1091 rows x 4 columns]" | |
] | |
}, | |
"execution_count": 5, | |
"metadata": {}, | |
"output_type": "execute_result" | |
} | |
], | |
"source": [ | |
"rows = []\n", | |
"for metabolite in df[\"Metabolites\"]:\n", | |
" scored_matches = gilda.ground(metabolite, namespaces=[\"CHEBI\"])\n", | |
" if not scored_matches:\n", | |
" rows.append((None, None, None))\n", | |
" continue\n", | |
" best = scored_matches[0]\n", | |
" rows.append((\n", | |
" metabolite,\n", | |
" best.term.id,\n", | |
" best.term.entry_name,\n", | |
" round(best.score, 2),\n", | |
" ))\n", | |
" \n", | |
"results = pd.DataFrame(rows, columns=[\"text\", \"chebi_id\", \"chebi_label\", \"score\"])\n", | |
"results.to_csv(\"groundings.tsv\", sep='\\t', index=False)\n", | |
"results" | |
] | |
} | |
], | |
"metadata": { | |
"kernelspec": { | |
"display_name": "Python 3 (ipykernel)", | |
"language": "python", | |
"name": "python3" | |
}, | |
"language_info": { | |
"codemirror_mode": { | |
"name": "ipython", | |
"version": 3 | |
}, | |
"file_extension": ".py", | |
"mimetype": "text/x-python", | |
"name": "python", | |
"nbconvert_exporter": "python", | |
"pygments_lexer": "ipython3", | |
"version": "3.11.0" | |
} | |
}, | |
"nbformat": 4, | |
"nbformat_minor": 5 | |
} |
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text | chebi_id | chebi_label | score | |
---|---|---|---|---|
S-1-pyrroline-5-carboxylate | CHEBI:17388 | (S)-1-pyrroline-5-carboxylate | 0.56 | |
spermidine | CHEBI:16610 | spermidine | 0.78 | |
1-methylnicotinamide | CHEBI:16797 | 1-methylnicotinamide | 0.78 | |
12,13-DiHOME | CHEBI:72665 | 12,13-DiHOME | 0.78 | |
alpha-ketoglutarate | CHEBI:16810 | 2-oxoglutarate(2-) | 0.56 | |
kynurenate | CHEBI:58454 | kynurenate | 0.78 | |
3-hydroxyisobutyrate | CHEBI:11805 | 3-hydroxyisobutyrate | 0.78 | |
3-hydroxy-3-methylglutarate | CHEBI:17325 | 3-hydroxy-3-methylglutarate(2-) | 0.56 | |
3-phosphoglycerate | CHEBI:132960 | 3-phosphoglycerate | 0.78 | |
cholate | CHEBI:29747 | cholate | 0.78 | |
4-hydroxyphenylacetate | CHEBI:48999 | 4-hydroxyphenylacetate | 0.78 | |
5,6-dihydrothymine | CHEBI:27468 | 5,6-dihydrothymine | 0.78 | |
9,10-DiHOME | CHEBI:72663 | 9,10-DiHOME | 0.78 | |
quinolinate | CHEBI:132942 | quinolinate | 0.78 | |
N-acetylputrescine | CHEBI:17768 | N-acetylputrescine | 0.78 | |
N-formylmethionine | CHEBI:16552 | N-formyl-L-methionine | 0.56 | |
arginine | CHEBI:29016 | arginine | 0.78 | |
aspartate | CHEBI:132943 | aspartate | 0.78 | |
2-hydroxyphenylacetate | CHEBI:62423 | (2-hydroxyphenyl)acetate | 0.56 | |
3-(4-hydroxyphenyl)lactate | CHEBI:36659 | 3-(4-hydroxyphenyl)lactate | 0.78 | |
phenylpyruvate | CHEBI:26008 | phenylpyruvate | 0.78 | |
beta-alanine | CHEBI:16958 | beta-alanine | 0.78 | |
biliverdin | CHEBI:17033 | biliverdin | 0.78 | |
succinate | CHEBI:26806 | succinate | 0.78 | |
cholesterol | CHEBI:16113 | cholesterol | 1.0 | |
choline phosphate | CHEBI:18132 | phosphocholine | 0.55 | |
cortisone | CHEBI:16962 | cortisone | 0.78 | |
creatinine | CHEBI:16737 | creatinine | 0.78 | |
cysteinylglycine | CHEBI:4047 | L-cysteinylglycine | 0.54 | |
cystine | CHEBI:17376 | cystine | 0.78 | |
sphingosine | CHEBI:16393 | sphingosine | 0.78 | |
deoxycholate | CHEBI:23614 | deoxycholate | 0.78 | |
cystathionine | CHEBI:17755 | cystathionine | 0.78 | |
sphinganine | CHEBI:16566 | sphinganine | 0.78 | |
gamma-glutamylglutamate | CHEBI:73705 | gamma-Glu-Glu | 0.55 | |
gluconate | CHEBI:24265 | gluconate | 0.78 | |
glycine | CHEBI:15428 | glycine | 0.78 | |
glycocholate | CHEBI:29746 | glycocholate | 0.78 | |
guanidinoacetate | CHEBI:131444 | guanidinoacetate | 0.78 | |
histidine | CHEBI:27570 | histidine | 0.78 | |
cortisol | CHEBI:17650 | cortisol | 0.78 | |
hypotaurine | CHEBI:16668 | hypotaurine | 0.78 | |
inosine | CHEBI:17596 | inosine | 0.78 | |
myo-inositol | CHEBI:17268 | myo-inositol | 0.78 | |
isoleucine | CHEBI:24898 | isoleucine | 0.78 | |
citrulline | CHEBI:18211 | citrulline | 0.78 | |
leucine | CHEBI:25017 | leucine | 0.78 | |
lysine | CHEBI:25094 | lysine | 0.78 | |
malate | CHEBI:25115 | malate | 0.78 | |
methionine | CHEBI:16811 | methionine | 0.78 | |
nicotinamide | CHEBI:17154 | nicotinamide | 0.78 | |
ornithine | CHEBI:18257 | ornithine | 0.78 | |
orotate | CHEBI:30839 | orotate | 0.78 | |
phenylalanine | CHEBI:28044 | phenylalanine | 0.78 | |
phosphate | CHEBI:26020 | phosphate | 0.78 | |
phytanate | CHEBI:37257 | phytanate | 0.78 | |
pristanate | CHEBI:77268 | pristanate | 0.78 | |
proline | CHEBI:26271 | proline | 0.78 | |
lactate | CHEBI:24996 | lactate | 1.0 | |
pyridoxal | CHEBI:17310 | pyridoxal | 0.78 | |
salicylate | CHEBI:30762 | salicylate | 0.78 | |
serine | CHEBI:17822 | serine | 0.78 | |
serotonin | CHEBI:28790 | serotonin | 0.78 | |
taurine | CHEBI:15891 | taurine | 0.78 | |
urea | CHEBI:16199 | urea | 0.78 | |
uridine | CHEBI:16704 | uridine | 1.0 | |
2'-deoxyuridine | CHEBI:16450 | 2'-deoxyuridine | 0.78 | |
trans-urocanate | CHEBI:17771 | trans-urocanate | 0.78 | |
glutamate | CHEBI:14321 | glutamate(1-) | 0.56 | |
glutamine | CHEBI:28300 | glutamine | 0.78 | |
threonine | CHEBI:26986 | threonine | 0.78 | |
tryptophan | CHEBI:27897 | tryptophan | 0.78 | |
valine | CHEBI:27266 | valine | 0.78 | |
glucose | CHEBI:17234 | glucose | 1.0 | |
alpha-ketobutyrate | CHEBI:16763 | 2-oxobutanoate | 0.56 | |
betaine | CHEBI:17750 | glycine betaine | 0.54 | |
cysteine | CHEBI:15356 | cysteine | 0.78 | |
mannose | CHEBI:37684 | mannose | 0.78 | |
dimethylglycine | CHEBI:17724 | N,N-dimethylglycine | 0.54 | |
alanine | CHEBI:16449 | alanine | 0.78 | |
tyrosine | CHEBI:18186 | tyrosine | 0.78 | |
pseudouridine | CHEBI:17802 | pseudouridine | 0.78 | |
pyruvate | CHEBI:15361 | pyruvate | 0.78 | |
xylose | CHEBI:18222 | xylose | 0.78 | |
cytidine | CHEBI:17562 | cytidine | 0.78 | |
caffeine | CHEBI:27732 | caffeine | 1.0 | |
fructose | CHEBI:28757 | fructose | 0.78 | |
cytosine | CHEBI:16040 | cytosine | 0.78 | |
maltose | CHEBI:17306 | maltose | 0.78 | |
asparagine | CHEBI:22653 | asparagine | 0.78 | |
dihydroorotate | CHEBI:30867 | dihydroorotate | 0.78 | |
sucrose | CHEBI:17992 | sucrose | 0.78 | |
allantoin | CHEBI:15676 | allantoin | 0.78 | |
xanthine | CHEBI:15318 | xanthine | 0.78 | |
5-oxoproline | CHEBI:16010 | 5-oxoproline | 0.78 | |
picolinate | CHEBI:38184 | picolinate | 0.78 | |
sarcosine | CHEBI:15611 | sarcosine | 0.78 | |
pantothenate | CHEBI:16454 | pantothenate | 0.78 | |
pipecolate | CHEBI:36110 | pipecolate | 0.78 | |
phosphoethanolamine | CHEBI:36711 | phosphoethanolamine | 0.78 | |
glycerate | CHEBI:33871 | glycerate | 0.78 | |
3-ureidopropionate | CHEBI:11892 | N-carbamoyl-beta-alaninate | 0.56 | |
N-acetylleucine | CHEBI:166830 | N-acetyl-leucine | 0.78 | |
N-acetylmethionine | CHEBI:132958 | N-acetylmethionine | 0.78 | |
N-acetylvaline | CHEBI:169985 | N-Acetyl-Valine | 0.77 | |
thyroxine | CHEBI:30660 | thyroxine | 0.78 | |
gamma-glutamyltyrosine | CHEBI:82969 | gamma-Glu-Tyr | 0.56 | |
alpha-tocopherol | CHEBI:22470 | alpha-tocopherol | 0.78 | |
N-acetylalanine | CHEBI:40992 | N-acetyl-L-alanine | 0.55 | |
4-acetamidobutanoate | CHEBI:11951 | 4-acetamidobutanoate | 0.78 | |
3-aminoisobutyrate | CHEBI:49096 | 3-aminoisobutyrate | 0.78 | |
citrate | CHEBI:133748 | citrate anion | 0.56 | |
urate | CHEBI:17775 | 7,9-dihydro-1H-purine-2,6,8(3H)-trione | 0.56 | |
ursodeoxycholate | CHEBI:78604 | ursodeoxycholate | 0.78 | |
oleoyl ethanolamide | CHEBI:71466 | oleoyl ethanolamide | 0.78 | |
4-hydroxyphenylpyruvate | CHEBI:36242 | 3-(4-hydroxyphenyl)pyruvate | 0.55 | |
N-acetylneuraminate | CHEBI:35418 | N-acetylneuraminate | 0.78 | |
N-acetylglucosaminylasparagine | CHEBI:17261 | N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine | 0.55 | |
acetoacetate | CHEBI:13705 | acetoacetate | 0.78 | |
creatine | CHEBI:16919 | creatine | 1.0 | |
cys-gly, oxidized | CHEBI:133040 | Cys-Gly disulfide | 0.51 | |
dihomo-linoleate (20:2n6) | CHEBI:88670 | Dihomo-linoleate (20:2n6) | 0.77 | |
gamma-glutamylhistidine | CHEBI:133032 | gamma-Glu-His | 0.56 | |
2-hydroxystearate | CHEBI:76724 | 2-hydroxyoctadecanoate | 0.56 | |
glycerol | CHEBI:17754 | glycerol | 0.78 | |
choline | CHEBI:15354 | choline | 0.78 | |
anthranilate | CHEBI:16567 | anthranilate | 0.78 | |
3-methoxytyrosine | CHEBI:172453 | 3-Methoxytyrosine | 0.77 | |
beta-hydroxyisovalerate | CHEBI:82957 | 3-hydroxyisovalerate | 0.56 | |
1-palmitoyl-2-linoleoyl-GPI (16:0/18:2) | CHEBI:72838 | 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol(1-) | 0.56 | |
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) | CHEBI:73002 | 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine | 0.56 | |
1-palmitoyl-2-oleoyl-GPC (16:0/18:1) | CHEBI:73001 | 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine | 0.56 | |
glycochenodeoxycholate | CHEBI:36252 | glycochenodeoxycholate | 0.78 | |
taurochenodeoxycholate | CHEBI:9407 | taurochenodeoxycholate | 0.78 | |
taurocholate | CHEBI:36257 | taurocholate | 0.78 | |
taurodeoxycholate | CHEBI:36261 | taurodeoxycholate | 0.78 | |
4-acetaminophen sulfate | CHEBI:32635 | paracetamol sulfate | 0.56 | |
methylsuccinate | CHEBI:132961 | methylsuccinate | 0.78 | |
ethylmalonate | CHEBI:132938 | ethylmalonate | 0.78 | |
carnitine | CHEBI:17126 | carnitine | 0.78 | |
benzoate | CHEBI:16150 | benzoate | 0.78 | |
phenylacetate | CHEBI:18401 | phenylacetate | 0.78 | |
hippurate | CHEBI:132966 | hippurate | 0.78 | |
xanthurenate | CHEBI:71201 | xanthurenate | 0.78 | |
3-methyl-2-oxovalerate | CHEBI:28654 | 3-methyl-2-oxovalerate | 0.78 | |
methionine sulfoxide | CHEBI:49033 | methionine S-oxide | 0.56 | |
3-methylhistidine | CHEBI:70959 | 3-methylhistidine | 0.78 | |
5-hydroxylysine | CHEBI:60175 | 5-hydroxylysine | 0.78 | |
4-guanidinobutanoate | CHEBI:86392 | 4-guanidinobutanoate | 0.78 | |
glucuronate | CHEBI:24297 | glucuronate | 0.78 | |
imidazole lactate | CHEBI:24773 | 3-(imidazol-5-yl)lactate | 0.55 | |
kynurenine | CHEBI:28683 | kynurenine | 0.78 | |
maltotriose | CHEBI:61993 | maltotriose | 0.78 | |
ribitol | CHEBI:15963 | ribitol | 0.78 | |
glycodeoxycholate | CHEBI:82982 | glycodeoxycholate | 0.78 | |
theophylline | CHEBI:28177 | theophylline | 0.78 | |
quinate | CHEBI:26490 | quinate | 0.78 | |
theobromine | CHEBI:28946 | theobromine | 0.78 | |
gentisate | CHEBI:58044 | 2,5-dihydroxybenzoate | 0.56 | |
paraxanthine | CHEBI:25858 | 1,7-dimethylxanthine | 0.54 | |
indolelactate | CHEBI:17282 | 3-(indol-3-yl)lactate | 0.54 | |
3-indoxyl sulfate | CHEBI:43355 | indoxyl sulfate | 0.55 | |
4-methyl-2-oxopentanoate | CHEBI:17865 | 4-methyl-2-oxopentanoate | 0.78 | |
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4) | CHEBI:133606 | 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) | 0.56 | |
sphingosine 1-phosphate | CHEBI:37550 | sphingosine 1-phosphate | 0.78 | |
1-myristoyl-2-palmitoyl-GPC (14:0/16:0) | CHEBI:75062 | 1-myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine | 0.56 | |
alpha-hydroxyisocaproate | CHEBI:133577 | 2-hydroxy-4-methylvalerate | 0.56 | |
maleate | CHEBI:132951 | maleate | 0.78 | |
4-acetylphenol sulfate | CHEBI:133225 | 4-acetylphenyl sulfate | 0.56 | |
2-hydroxyoctanoate | CHEBI:133514 | 2-hydroxyoctanoate | 0.78 | |
3-hydroxyoctanoate | CHEBI:133511 | 3-hydroxyoctanoate | 0.78 | |
erythritol | CHEBI:17113 | erythritol | 0.78 | |
2,3-dihydroxypyridine | CHEBI:131454 | pyridine-2,3-diol | 0.55 | |
3-hydroxymyristate | CHEBI:84197 | 3-hydroxytetradecanoate | 0.56 | |
3-methyl-2-oxobutyrate | CHEBI:11851 | 3-methyl-2-oxobutanoate | 0.56 | |
homoarginine | CHEBI:24606 | homoarginine | 0.78 | |
homocitrulline | CHEBI:58148 | L-homocitrulline zwitterion | 0.56 | |
3-hydroxydecanoate | CHEBI:132979 | 3-hydroxydecanoate | 0.78 | |
citramalate | CHEBI:13997 | citramalate(2-) | 0.56 | |
EDTA | CHEBI:42191 | ethylenediaminetetraacetic acid | 0.56 | |
N-acetylglycine | CHEBI:40410 | N-acetylglycine | 0.78 | |
threonate | CHEBI:15243 | threonate | 0.78 | |
galactonate | CHEBI:24148 | galactonate | 0.78 | |
1-methylhistidine | CHEBI:70958 | 1-methylhistidine | 0.78 | |
glycolithocholate | CHEBI:60008 | glycolithocholate | 0.78 | |
androsterone sulfate | CHEBI:83037 | androsterone sulfate | 0.78 | |
indolepropionate | CHEBI:82916 | 3-(1H-indol-3-yl)propanoate | 0.56 | |
N-acetyltyrosine | CHEBI:68561 | N-acetyltyrosine | 0.78 | |
3-methylxanthine | CHEBI:62205 | 3-methylxanthine | 0.78 | |
3-hydroxylaurate | CHEBI:76616 | 3-hydroxylaurate | 0.78 | |
pyridoxate | CHEBI:132948 | pyridoxate | 0.78 | |
gamma-glutamylvaline | CHEBI:68848 | gamma-Glu-Val | 0.55 | |
3-hydroxysebacate | CHEBI:132934 | 3-hydroxysebacate | 0.78 | |
5-hydroxyhexanoate | CHEBI:132985 | 5-hydroxyhexanoate | 0.78 | |
propionylglycine | CHEBI:89836 | propionylglycine | 0.78 | |
butyrylglycine | CHEBI:89963 | butyrylglycine | 0.78 | |
pro-hydroxy-pro | CHEBI:133733 | Pro-Hyp zwitterion | 0.56 | |
3-hydroxy-2-ethylpropionate | CHEBI:82955 | 2-ethylhydracrylate | 0.56 | |
1-methyl-4-imidazoleacetate | CHEBI:132918 | 1-methyl-4-imidazoleacetate | 0.78 | |
stearidonate (18:4n3) | CHEBI:77222 | (6Z,9Z,12Z,15Z)-octadecatetraenoate | 0.56 | |
tauro-beta-muricholate | CHEBI:133064 | tauro-beta-muricholate | 0.78 | |
N-acetylglutamine | CHEBI:73685 | N(2)-acetylglutamine | 0.55 | |
N-acetylphenylalanine | CHEBI:21626 | N-acetylphenylalanine | 0.78 | |
N-acetylasparagine | CHEBI:138368 | N-acetylasparagine | 0.78 | |
1-palmitoyl-GPC (16:0) | CHEBI:72998 | 1-hexadecanoyl-sn-glycero-3-phosphocholine | 0.56 | |
piperine | CHEBI:28821 | piperine | 0.78 | |
campesterol | CHEBI:28623 | campesterol | 0.78 | |
N-acetylisoleucine | CHEBI:84056 | N-acetylisoleucine | 0.78 | |
hyocholate | CHEBI:133661 | hyocholate | 0.78 | |
epiandrosterone sulfate | CHEBI:83040 | epiandrosterone sulfate | 0.78 | |
N-acetylhistidine | CHEBI:86910 | N-acetylhistidine | 0.78 | |
gamma-glutamyltryptophan | CHEBI:133028 | gamma-Glu-Trp | 0.56 | |
stachydrine | CHEBI:35280 | L-proline betaine | 0.54 | |
alpha-hydroxyisovalerate | CHEBI:64669 | 2-hydroxy-3-methylbutyrate | 0.56 | |
gamma-glutamylthreonine | CHEBI:82968 | gamma-glutamylthreonine | 0.78 | |
p-cresol sulfate | CHEBI:82914 | p-cresol sulfate | 0.78 | |
N-acetylproline | CHEBI:165873 | N-Acetyl-proline | 0.77 | |
1-linoleoyl-GPC (18:2) | CHEBI:28733 | 1-linoleoyl-sn-glycero-3-phosphocholine | 0.56 | |
7-methylxanthine | CHEBI:48991 | 7-methylxanthine | 0.78 | |
1,3,7-trimethylurate | CHEBI:132940 | 1,3,7-trimethylurate | 0.78 | |
5-acetylamino-6-formylamino-3-methyluracil | CHEBI:32643 | 5-acetamido-6-formamido-3-methyluracil | 0.55 | |
5-acetylamino-6-amino-3-methyluracil | CHEBI:80473 | 5-Acetylamino-6-amino-3-methyluracil | 0.77 | |
1-methylxanthine | CHEBI:68443 | 1-methylxanthine | 0.78 | |
N1-methylinosine | CHEBI:19065 | 1-methylinosine | 0.55 | |
N6-carbamoylthreonyladenosine | CHEBI:21440 | N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine | 0.55 | |
orotidine | CHEBI:25722 | orotidine | 0.78 | |
phenylacetylglutamine | CHEBI:25982 | phenylacetylglutamine | 0.78 | |
4-hydroxyhippurate | CHEBI:133613 | p-hydroxyhippurate | 0.56 | |
5,6-dihydrouridine | CHEBI:23774 | dihydrouridine | 0.56 | |
cysteine-glutathione disulfide | CHEBI:143243 | cysteineglutathione disulfide | 0.78 | |
isovalerylglycine | CHEBI:70984 | N-isovalerylglycine | 0.56 | |
7-methylguanine | CHEBI:2274 | 7-methylguanine | 0.78 | |
3-methylcytidine | CHEBI:20129 | 3-methylcytidine | 0.78 | |
gamma-glutamyl-2-aminobutyrate | CHEBI:133093 | gamma-Glu-Abu(1-) | 0.56 | |
phenol sulfate | CHEBI:27905 | phenyl hydrogen sulfate | 0.55 | |
malonylcarnitine | CHEBI:73028 | O-malonylcarnitine | 0.56 | |
hexanoylglycine | CHEBI:64390 | N-hexanoylglycine | 0.54 | |
2-hydroxy-3-methylvalerate | CHEBI:133082 | (2R,3R)-2-hydroxy-3-methylpentanoate | 0.56 | |
1-palmitoyl-GPE (16:0) | CHEBI:73004 | 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion | 0.56 | |
N-acetylcitrulline | CHEBI:49006 | N-acetylcitrulline | 0.78 | |
2-hydroxypalmitate | CHEBI:65097 | 2-hydroxyhexadecanoate | 0.56 | |
isobutyrylglycine | CHEBI:70979 | N-isobutyrylglycine | 0.56 | |
hydroquinone sulfate | CHEBI:133073 | quinol sulfate(1-) | 0.56 | |
catechol sulfate | CHEBI:133072 | pyrocatechol sulfate(1-) | 0.56 | |
glycerophosphoethanolamine | CHEBI:36314 | glycerophosphoethanolamine | 0.78 | |
3-(3-hydroxyphenyl)propionate | CHEBI:57277 | 3-(3-hydroxyphenyl)propanoate | 0.56 | |
1-palmitoyl-GPI (16:0) | CHEBI:72833 | 1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol(1-) | 0.56 | |
taurolithocholate 3-sulfate | CHEBI:58301 | taurolithocholic acid sulfate(2-) | 0.56 | |
deoxycarnitine | CHEBI:16244 | 4-(trimethylammonio)butanoate | 0.56 | |
alpha-hydroxycaproate | CHEBI:133738 | 2-hydroxyhexanoate | 0.56 | |
indoleacetylglutamine | CHEBI:176458 | Indoleacetylglutamine | 0.76 | |
tryptophan betaine | CHEBI:5832 | hypaphorine | 0.55 | |
4-vinylphenol sulfate | CHEBI:82931 | 4-vinylphenol sulfate | 0.78 | |
thymol sulfate | CHEBI:82911 | thymol sulfate | 0.78 | |
3-methyladipate | CHEBI:132959 | 3-methyladipate | 0.78 | |
pyrraline | CHEBI:604731 | pyrraline | 0.78 | |
1-oleoyl-GPI (18:1) | CHEBI:78762 | 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol(1-) | 0.56 | |
o-cresol sulfate | CHEBI:133090 | o-cresol sulfate | 0.78 | |
gamma-glutamylalanine | CHEBI:50621 | gamma-glutamylalanine | 0.78 | |
N-acetylserine | CHEBI:45441 | N-acetyl-L-serine | 0.56 | |
1-stearoyl-2-oleoyl-GPE (18:0/18:1) | CHEBI:75038 | 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion | 0.56 | |
chiro-inositol | CHEBI:23098 | chiro-inositol | 0.78 | |
4-allylphenol sulfate | CHEBI:133096 | chavicol hydrogen sulfate | 0.56 | |
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) | CHEBI:74965 | 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine | 0.56 | |
1-palmitoyl-2-linoleoyl-GPE (16:0/18:2) | CHEBI:73008 | 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine zwitterion | 0.56 | |
N-methylproline | CHEBI:90344 | N-methylproline | 0.78 | |
beta-cryptoxanthin | CHEBI:10362 | beta-cryptoxanthin | 0.78 | |
5alpha-androstan-3beta,17beta-diol disulfate | CHEBI:133114 | 5alpha-androstane-3beta,17beta-diol disulfate anion | 0.56 | |
5alpha-pregnan-3beta,20alpha-diol disulfate | CHEBI:133118 | 5alpha-pregnane-3beta,20alpha-diol disulfate anion | 0.56 | |
21-hydroxypregnenolone disulfate | CHEBI:133695 | 21-hydroxypregnenolone disulfate | 0.78 | |
5alpha-androstan-3alpha,17beta-diol disulfate | CHEBI:133100 | 5alpha-androstane-3alpha,17beta-diol disulfate anion | 0.56 | |
5alpha-androstan-3beta,17alpha-diol disulfate | CHEBI:133111 | 5alpha-androstane-3beta,17alpha-diol disulfate anion | 0.56 | |
4-hydroxycoumarin | CHEBI:40070 | 4-hydroxycoumarin | 0.78 | |
2-hydroxyglutarate | CHEBI:132941 | 2-hydroxyglutarate | 0.78 | |
gamma-CEHC | CHEBI:89379 | gamma-CEHC | 0.78 | |
N-acetyl-beta-alanine | CHEBI:16682 | N-acetyl-beta-alanine | 0.78 | |
palmitoyl sphingomyelin (d18:1/16:0) | CHEBI:78646 | N-hexadecanoylsphingosine-1-phosphocholine | 0.56 | |
3-hydroxyhippurate | CHEBI:133607 | m-hydroxyhippurate | 0.56 | |
16a-hydroxy DHEA 3-sulfate | CHEBI:87538 | 16alpha-hydroxydehydroepiandrosterone 3-sulfate(1-) | 0.56 | |
pregnenolone sulfate | CHEBI:35420 | pregnenolone sulfate | 0.78 | |
ergothioneine | CHEBI:4828 | ergothioneine | 0.78 | |
indole-3-carboxylate | CHEBI:62448 | indole-3-carboxylate | 0.78 | |
4-cholesten-3-one | CHEBI:16175 | cholest-4-en-3-one | 0.56 | |
2,3-dihydroxyisovalerate | CHEBI:11424 | 2,3-dihydroxy-3-methylbutanoate | 0.56 | |
isoursodeoxycholate | CHEBI:78602 | isoursodeoxycholate | 0.78 | |
hydantoin-5-propionate | CHEBI:133476 | hydantoin-5-propionate | 0.78 | |
4-hydroxy-2-oxoglutaric acid | CHEBI:30923 | 4-hydroxy-2-oxoglutaric acid | 0.78 | |
pantoate | CHEBI:14737 | pantoic acid | 0.54 | |
S-methylcysteine | CHEBI:45658 | S-methylcysteine | 0.78 | |
androsterone glucuronide | CHEBI:28832 | androsterone 3-glucosiduronic acid | 0.55 | |
4-oxo-retinoic acid | CHEBI:80656 | all-trans-4-oxoretinoic acid | 0.56 | |
1-lignoceroyl-GPC (24:0) | CHEBI:86260 | 1-tetracosanoyl-sn-glycero-3-phosphocholine | 0.56 | |
glycoursodeoxycholate | CHEBI:132030 | glycoursodeoxycholate | 0.78 | |
N-oleoyltaurine | CHEBI:146206 | N-oleoyltaurine | 0.78 | |
beta-citrylglutamate | CHEBI:76942 | beta-citrylglutamate(4-) | 0.56 | |
trimethylamine N-oxide | CHEBI:15724 | trimethylamine N-oxide | 0.78 | |
dihydroferulate | CHEBI:133751 | dihydroferulate | 0.78 | |
imidazole propionate | CHEBI:72991 | dihydrourocanate | 0.56 | |
pregnanediol-3-glucuronide | CHEBI:88765 | Pregnanediol-3-glucuronide | 0.77 | |
alliin | CHEBI:2596 | alliin | 0.78 | |
prolylglycine | CHEBI:61696 | L-prolinylglycine zwitterion | 0.56 | |
N-palmitoylglycine | CHEBI:39540 | N-hexadecanoylglycine | 0.56 | |
succinimide | CHEBI:9307 | succinimide | 0.78 | |
lanthionine | CHEBI:25013 | lanthionine | 0.78 | |
(R)-3-hydroxybutyrylcarnitine | CHEBI:84842 | (R)-3-hydroxybutyrylcarnitine | 0.78 | |
N-acetylcarnosine | CHEBI:67249 | N-acetylcarnosine | 0.78 | |
N-methyltaurine | CHEBI:176462 | N-Methyltaurine | 0.77 | |
glycohyocholate | CHEBI:133177 | glycohyocholate | 0.78 | |
2-hydroxydecanoate | CHEBI:133174 | 2-hydroxydecanoate | 0.78 | |
3b-hydroxy-5-cholenoic acid | CHEBI:89234 | 3b-Hydroxy-5-cholenoic acid | 0.77 | |
guaiacol sulfate | CHEBI:133460 | guaiacol sulfate | 0.78 | |
2-aminooctanoate | CHEBI:142420 | 2-aminooctanoate | 0.78 | |
dimethyl sulfone | CHEBI:9349 | sulfonyldimethane | 0.56 | |
indolin-2-one | CHEBI:31697 | indolin-2-one | 0.78 | |
2-aminophenol sulfate | CHEBI:133186 | 2-aminophenyl hydrogen sulfate | 0.56 | |
6-oxopiperidine-2-carboxylate | CHEBI:133178 | 6-ketopiperidine-2-carboxylate | 0.56 | |
S-allylcysteine | CHEBI:74077 | S-allylcysteine | 0.78 | |
N-delta-acetylornithine | CHEBI:133180 | N(5)-acetylornithine zwitterion | 0.56 | |
acisoga | CHEBI:133185 | N-(3-acetamidopropyl)pyrrolidin-2-one | 0.54 | |
2-aminoheptanoate | CHEBI:133223 | 2-aminoheptanoic acid zwitterion | 0.56 | |
N-formylanthranilic acid | CHEBI:36575 | N-formylanthranilic acid | 0.78 | |
3-methoxytyramine sulfate | CHEBI:133708 | 3-methoxytyramine sulfate | 0.78 | |
methionine sulfone | CHEBI:132188 | methionine sulfone | 0.78 | |
N-acetylalliin | CHEBI:133430 | N-acetylalliin | 0.78 | |
fructosyllysine | CHEBI:24109 | fructosyllysine | 0.78 | |
O-sulfo-L-tyrosine | CHEBI:46215 | O(4')-sulfo-L-tyrosine | 0.56 | |
ferulic acid 4-sulfate | CHEBI:133508 | ferulic acid 4-sulfate | 0.78 | |
etiocholanolone glucuronide | CHEBI:133504 | etiocholanolone 3-glucuronide | 0.56 | |
N-acetyltaurine | CHEBI:84415 | acetyltaurine | 0.55 | |
9-hydroxystearate | CHEBI:136286 | 9-hydroxyoctadecanoate | 0.56 | |
N-formylphenylalanine | CHEBI:133534 | N-formyl-L-phenylalanine | 0.56 | |
4-hydroxychlorothalonil | CHEBI:133542 | 4-hydroxychlorothalonil | 0.78 | |
tyramine O-sulfate | CHEBI:133530 | tyramine sulfate | 0.56 | |
3-hydroxypyridine sulfate | CHEBI:133559 | 3-hydroxypyridine sulfate | 0.78 | |
methyl-4-hydroxybenzoate sulfate | CHEBI:133532 | methyl-4-hydroxybenzoate O-sulfate | 0.56 | |
vanillic alcohol sulfate | CHEBI:133582 | vanillyl alcohol monosulfate(1-) | 0.56 | |
4-vinylguaiacol sulfate | CHEBI:133544 | 4-vinylguaiacol sulfate | 0.78 | |
eugenol sulfate | CHEBI:133570 | eugenol sulfate | 0.78 | |
2-methoxyresorcinol sulfate | CHEBI:133548 | 2-methoxyresorcinol sulfate | 0.78 | |
2-acetamidophenol sulfate | CHEBI:133562 | 2-acetamidophenol sulfate | 0.78 | |
6-hydroxyindole sulfate | CHEBI:133568 | 6-hydroxyindole sulfate | 0.78 | |
propyl 4-hydroxybenzoate sulfate | CHEBI:133706 | propyl 4-hydroxybenzoate sulfate | 0.78 | |
ethylparaben sulfate | CHEBI:133704 | ethyl 4-hydroxybenzoate sulfate | 0.56 | |
umbelliferone sulfate | CHEBI:133565 | umbelliferone sulfate | 0.78 | |
dopamine 4-sulfate | CHEBI:34729 | dopamine 4-O-sulfate | 0.56 | |
dopamine 3-O-sulfate | CHEBI:37946 | dopamine 3-O-sulfate | 0.78 | |
3-hydroxyhexanoate | CHEBI:20070 | 3-hydroxyhexanoate | 0.78 | |
C-glycosyltryptophan | CHEBI:165856 | C-Glycosyltryptophan | 0.77 | |
linoleoyl ethanolamide | CHEBI:64032 | linoleoyl ethanolamide | 0.78 | |
1-stearoyl-2-oleoyl-GPC (18:0/18:1) | CHEBI:75034 | 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine | 0.56 | |
1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6) | CHEBI:74963 | 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine | 0.56 | |
1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6) | CHEBI:84829 | 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine | 0.56 | |
1-palmitoyl-2-stearoyl-GPC (16:0/18:0) | CHEBI:73000 | 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine | 0.56 | |
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) | CHEBI:78268 | 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion | 0.56 | |
thioproline | CHEBI:64564 | thioproline | 0.78 | |
palmitoylcholine | CHEBI:133677 | hexadecanoylcholine | 0.56 | |
2-methylserine | CHEBI:134206 | 2-methylserine | 0.78 | |
catechol glucuronide | CHEBI:133689 | catechol beta-D-glucuronide | 0.56 | |
ascorbic acid 2-sulfate | CHEBI:2869 | ascorbic acid 2-sulfate | 0.78 | |
oleoylcholine | CHEBI:133693 | oleoylcholine | 0.78 | |
arachidonoylcholine | CHEBI:133694 | arachidonoylcholine | 0.78 | |
caffeic acid sulfate | CHEBI:133740 | caffeic acid 3-sulfate(2-) | 0.56 | |
2'-O-methylcytidine | CHEBI:19228 | 2'-O-methylcytidine | 0.78 | |
2'-O-methyluridine | CHEBI:19227 | 2'-O-methyluridine | 0.78 | |
N-oleoylserine | CHEBI:136614 | N-oleoyl-L-serine | 0.56 | |
2-butenoylglycine | CHEBI:165848 | 2-Butenoylglycine | 0.77 | |
3-hydroxyoleoylcarnitine | CHEBI:73076 | (9Z)-3-hydroxyoctadecenoylcarnitine | 0.56 | |
3-formylindole | CHEBI:28238 | indole-3-carbaldehyde | 0.55 | |
8-methoxykynurenate | CHEBI:2323 | 4-hydroxy-8-methoxyquinaldic acid | 0.55 | |
3-amino-2-piperidone | CHEBI:76341 | 3-aminopiperidine-2-one | 0.56 | |
N,N-dimethylalanine | CHEBI:77042 | N,N-dimethyl-L-alanine | 0.56 | |
N-acetyl-isoputreanine | CHEBI:176478 | N-Acetylisoputreanine | 0.77 | |
2-naphthol sulfate | CHEBI:167215 | 2-naphthyl sulfate | 0.56 | |
cholic acid glucuronide | CHEBI:137056 | cholic acid glucuronide | 0.78 | |
2,6-dihydroxybenzoic acid | CHEBI:68465 | 2,6-dihydroxybenzoic acid | 0.78 | |
taurochenodeoxycholic acid 3-sulfate | CHEBI:166737 | Taurochenodeoxycholic acid 3-sulfate | 0.77 | |
3-hydroxydecanoylcarnitine | CHEBI:73051 | 3-hydroxydecanoylcarnitine | 0.78 | |
picolinoylglycine | CHEBI:89884 | Picolinoylglycine | 0.76 | |
2-hydroxy-4-(methylthio)butanoic acid | CHEBI:137228 | 2-hydroxy-4-(methylthio)butanoic acid | 0.78 | |
2,4-di-tert-butylphenol | CHEBI:89188 | 2,4-di-tert-butylphenol | 0.78 | |
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