masster 0.5.28__py3-none-any.whl → 0.6.0__py3-none-any.whl

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Files changed (30) hide show
  1. masster/_version.py +1 -1
  2. masster/data/libs/aa_nort.json +240 -0
  3. masster/data/libs/ccm_nort.json +1319 -0
  4. masster/lib/lib.py +1 -1
  5. masster/logger.py +0 -6
  6. masster/sample/adducts.py +1 -1
  7. masster/sample/defaults/find_adducts_def.py +1 -1
  8. masster/sample/h5.py +152 -2
  9. masster/sample/helpers.py +91 -5
  10. masster/sample/id.py +1160 -0
  11. masster/sample/importers.py +316 -0
  12. masster/sample/plot.py +175 -71
  13. masster/sample/sample.py +18 -3
  14. masster/sample/sample5_schema.json +99 -1
  15. masster/study/defaults/study_def.py +8 -12
  16. masster/study/id.py +59 -12
  17. masster/study/load.py +0 -11
  18. masster/study/merge.py +153 -0
  19. masster/study/plot.py +197 -0
  20. masster/study/study.py +3 -1
  21. masster/study/study5_schema.json +15 -0
  22. masster/wizard/wizard.py +11 -12
  23. {masster-0.5.28.dist-info → masster-0.6.0.dist-info}/METADATA +15 -17
  24. {masster-0.5.28.dist-info → masster-0.6.0.dist-info}/RECORD +27 -26
  25. masster/data/libs/aa.csv +0 -22
  26. masster/data/libs/ccm.csv +0 -120
  27. masster/data/libs/urine.csv +0 -4693
  28. {masster-0.5.28.dist-info → masster-0.6.0.dist-info}/WHEEL +0 -0
  29. {masster-0.5.28.dist-info → masster-0.6.0.dist-info}/entry_points.txt +0 -0
  30. {masster-0.5.28.dist-info → masster-0.6.0.dist-info}/licenses/LICENSE +0 -0
masster/data/libs/ccm_nort.json ADDED
@@ -0,0 +1,1319 @@
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+ {
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+ "version": "1.0",
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+ "creation_date": "2025-10-31T13:28:44.857165",
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+ "description": "Converted from CSV file ccm.csv containing 119 records",
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+ "source_file": "ccm.csv",
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+ "record_count": 119,
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+ "rt_unit": "seconds",
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+ "data": [
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+ {
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+ "name": "Glucose",
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+ "formula": "C6H12O6",
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+ "SMILES": "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O",
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+ "InChIKey": "WQZGKKKJIJFFOK-GASJEMHNSA-N",
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+ "db_id": "CID:5793",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Glucose-6-phosphate",
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+ "formula": "C6H13O9P",
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+ "SMILES": "O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O",
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+ "InChIKey": "VFRROHXSMXFLSN-SLPGGIOYSA-N",
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+ "db_id": "CID:439958",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Fructose-6-phosphate",
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+ "formula": "C6H13O9P",
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+ "SMILES": "O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O",
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+ "InChIKey": "GSXOAOHZAIYLCY-HSUXUTPPSA-N",
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+ "db_id": "CID:69507",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Fructose-1,6-bisphosphate",
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+ "formula": "C6H14O12P2",
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+ "SMILES": "O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O",
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+ "InChIKey": "RNBGYGVWRKECFJ-ARQDHWQXSA-N",
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+ "db_id": "CID:10267",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Glyceraldehyde-3-phosphate",
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+ "formula": "C3H7O6P",
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+ "SMILES": "O=C[C@H](O)COP(=O)(O)O",
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+ "InChIKey": "LXJXRIRHZLFYRP-VKHMYHEASA-N",
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+ "db_id": "CID:439168",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Dihydroxyacetone phosphate",
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+ "formula": "C3H7O6P",
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+ "SMILES": "O=C(CO)COP(=O)(O)O",
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+ "InChIKey": "GNGACRATGGDKBX-UHFFFAOYSA-N",
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+ "db_id": "CID:668",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "3-Phosphoglycerate",
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+ "formula": "C3H7O7P",
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+ "SMILES": "O=C(O)C(O)COP(=O)(O)O",
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+ "InChIKey": "OSJPPGNTCRNQQC-UHFFFAOYSA-N",
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+ "db_id": "CID:724",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "2-Phosphoglycerate",
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+ "formula": "C3H7O7P",
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+ "SMILES": "O=C(O)C(CO)OP(=O)(O)O",
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+ "InChIKey": "GXIURPTVHJPJLF-UHFFFAOYSA-N",
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+ "db_id": "CID:59",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Phosphoenolpyruvate",
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+ "formula": "C3H5O6P",
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+ "SMILES": "C=C(OP(=O)(O)O)C(=O)O",
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+ "InChIKey": "DTBNBXWJWCWCIK-UHFFFAOYSA-N",
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+ "db_id": "CID:1005",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Pyruvate",
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+ "formula": "C3H6O",
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+ "SMILES": "CC(=O)C(=O)O",
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+ "InChIKey": "LCTONWCANYUPML-UHFFFAOYSA-M",
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+ "db_id": "CID:107735",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Lactate",
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+ "formula": "C3H8O",
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+ "SMILES": "CC(O)C(=O)O",
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+ "InChIKey": "JVTAAEKCZFNVCJ-UHFFFAOYSA-M",
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+ "db_id": "CID:91435",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Acetyl-CoA",
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+ "formula": "C23H38N7O17P3S",
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+ "SMILES": "CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O",
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+ "InChIKey": "ZSLZBFCDCINBPY-ZSJPKINUSA-N",
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+ "db_id": "CID:444493",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Citric acid",
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+ "formula": "C6H8O7",
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+ "SMILES": "O=C(O)CC(O)(CC(=O)O)C(=O)O",
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+ "InChIKey": "KRKNYBCHXYNGOX-UHFFFAOYSA-N",
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+ "db_id": "CID:311",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Isocitrate",
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+ "formula": "C6H8O7",
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+ "SMILES": "O=C(O)CC(C(=O)O)C(O)C(=O)O",
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+ "InChIKey": "ODBLHEXUDAPZAU-UHFFFAOYSA-N",
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+ "db_id": "CID:1198",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Alpha-ketoglutaric acid",
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+ "formula": "C5H6O5",
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+ "SMILES": "O=C(O)CCC(=O)C(=O)O",
167
+ "InChIKey": "KPGXRSRHYNQIFN-UHFFFAOYSA-N",
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+ "db_id": "CID:51",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Succinyl-CoA",
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+ "formula": "C25H40N7O19P3S",
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+ "SMILES": "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O",
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+ "InChIKey": "VNOYUJKHFWYWIR-ITIYDSSPSA-N",
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+ "db_id": "CID:92133",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Succinic acid",
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+ "formula": "C4H6O4",
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+ "SMILES": "O=C(O)CCC(=O)O",
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+ "InChIKey": "KDYFGRWQOYBRFD-UHFFFAOYSA-N",
190
+ "db_id": "CID:1110",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Fumaric acid",
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+ "formula": "C4H4O4",
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+ "SMILES": "O=C(O)/C=C/C(=O)O",
200
+ "InChIKey": "VZCYOOQTPOCHFL-OWOJBTEDSA-N",
201
+ "db_id": "CID:444972",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Malic acid",
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+ "formula": "C4H6O5",
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+ "SMILES": "O=C(O)CC(O)C(=O)O",
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+ "InChIKey": "BJEPYKJPYRNKOW-UHFFFAOYSA-N",
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+ "db_id": "CID:525",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Oxaloacetic acid",
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+ "formula": "C4H4O5",
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+ "SMILES": "O=C(O)CC(=O)C(=O)O",
222
+ "InChIKey": "KHPXUQMNIQBQEV-UHFFFAOYSA-N",
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+ "db_id": "CID:970",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Ribose-5-phosphate",
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+ "formula": "C5H11O8P",
232
+ "SMILES": "O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O",
233
+ "InChIKey": "PPQRONHOSHZGFQ-LMVFSUKVSA-N",
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+ "db_id": "CID:77982",
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+ "db": "pubchem",
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+ "rt": "",
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+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Ribulose-5-phosphate",
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+ "formula": "C5H11O8P",
243
+ "SMILES": "O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O",
244
+ "InChIKey": "FNZLKVNUWIIPSJ-UHNVWZDZSA-N",
245
+ "db_id": "CID:439184",
246
+ "db": "pubchem",
247
+ "rt": "",
248
+ "rt_min": "",
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+ "rt_max": ""
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+ },
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+ {
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+ "name": "Sedoheptulose-7-phosphate",
253
+ "formula": "C7H15O10P",
254
+ "SMILES": "O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O",
255
+ "InChIKey": "JDTUMPKOJBQPKX-GBNDHIKLSA-N",
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+ "db_id": "CID:165007",
257
+ "db": "pubchem",
258
+ "rt": "",
259
+ "rt_min": "",
260
+ "rt_max": ""
261
+ },
262
+ {
263
+ "name": "Erythrose-4-phosphate",
264
+ "formula": "C4H9O7P",
265
+ "SMILES": "O=C[C@H](O)[C@H](O)COP(=O)(O)O",
266
+ "InChIKey": "NGHMDNPXVRFFGS-IUYQGCFVSA-N",
267
+ "db_id": "CID:122357",
268
+ "db": "pubchem",
269
+ "rt": "",
270
+ "rt_min": "",
271
+ "rt_max": ""
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+ },
273
+ {
274
+ "name": "Sedoheptulose-1,7-bisphosphate",
275
+ "formula": "C7H16O13P2",
276
+ "SMILES": "O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O",
277
+ "InChIKey": "OKHXOUGRECCASI-SHUUEZRQSA-N",
278
+ "db_id": "CID:164735",
279
+ "db": "pubchem",
280
+ "rt": "",
281
+ "rt_min": "",
282
+ "rt_max": ""
283
+ },
284
+ {
285
+ "name": "Glycerol-3-phosphate",
286
+ "formula": "C3H9O6P",
287
+ "SMILES": "O=P(O)(O)OCC(O)CO",
288
+ "InChIKey": "AWUCVROLDVIAJX-UHFFFAOYSA-N",
289
+ "db_id": "CID:754",
290
+ "db": "pubchem",
291
+ "rt": "",
292
+ "rt_min": "",
293
+ "rt_max": ""
294
+ },
295
+ {
296
+ "name": "Glycerate",
297
+ "formula": "C3H9O",
298
+ "SMILES": "O=C(O)C(O)CO",
299
+ "InChIKey": "RBNPOMFGQQGHHO-UHFFFAOYSA-M",
300
+ "db_id": "CID:4643312",
301
+ "db": "pubchem",
302
+ "rt": "",
303
+ "rt_min": "",
304
+ "rt_max": ""
305
+ },
306
+ {
307
+ "name": "Pentose",
308
+ "formula": "C5H10O5",
309
+ "SMILES": "OC1COC(O)C(O)C1O",
310
+ "InChIKey": "SRBFZHDQGSBBOR-UHFFFAOYSA-N",
311
+ "db_id": "CID:229",
312
+ "db": "pubchem",
313
+ "rt": "",
314
+ "rt_min": "",
315
+ "rt_max": ""
316
+ },
317
+ {
318
+ "name": "Acetaldehyde",
319
+ "formula": "C2H4O",
320
+ "SMILES": "CC=O",
321
+ "InChIKey": "IKHGUXGNUITLKF-UHFFFAOYSA-N",
322
+ "db_id": "CID:177",
323
+ "db": "pubchem",
324
+ "rt": "",
325
+ "rt_min": "",
326
+ "rt_max": ""
327
+ },
328
+ {
329
+ "name": "Acetic acid",
330
+ "formula": "C2H4O2",
331
+ "SMILES": "CC(=O)O",
332
+ "InChIKey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
333
+ "db_id": "CID:176",
334
+ "db": "pubchem",
335
+ "rt": "",
336
+ "rt_min": "",
337
+ "rt_max": ""
338
+ },
339
+ {
340
+ "name": "Alanine",
341
+ "formula": "C3H7NO2",
342
+ "SMILES": "C[C@H](N)C(=O)O",
343
+ "InChIKey": "QNAYBMKLOCPYGJ-REOHCLBHSA-N",
344
+ "db_id": "CID:5950",
345
+ "db": "pubchem",
346
+ "rt": "",
347
+ "rt_min": "",
348
+ "rt_max": ""
349
+ },
350
+ {
351
+ "name": "Arginine",
352
+ "formula": "C6H14N4O2",
353
+ "SMILES": "N=C(N)NCCC[C@H](N)C(=O)O",
354
+ "InChIKey": "ODKSFYDXXFIFQN-BYPYZUCNSA-N",
355
+ "db_id": "CID:6322",
356
+ "db": "pubchem",
357
+ "rt": "",
358
+ "rt_min": "",
359
+ "rt_max": ""
360
+ },
361
+ {
362
+ "name": "Asparagine",
363
+ "formula": "C4H8N2O3",
364
+ "SMILES": "N=C(O)C[C@H](N)C(=O)O",
365
+ "InChIKey": "DCXYFEDJOCDNAF-REOHCLBHSA-N",
366
+ "db_id": "CID:6267",
367
+ "db": "pubchem",
368
+ "rt": "",
369
+ "rt_min": "",
370
+ "rt_max": ""
371
+ },
372
+ {
373
+ "name": "Aspartic acid",
374
+ "formula": "C4H7NO4",
375
+ "SMILES": "N[C@@H](CC(=O)O)C(=O)O",
376
+ "InChIKey": "CKLJMWTZIZZHCS-REOHCLBHSA-N",
377
+ "db_id": "CID:5960",
378
+ "db": "pubchem",
379
+ "rt": "",
380
+ "rt_min": "",
381
+ "rt_max": ""
382
+ },
383
+ {
384
+ "name": "Cysteine",
385
+ "formula": "C3H7NO2S",
386
+ "SMILES": "N[C@@H](CS)C(=O)O",
387
+ "InChIKey": "XUJNEKJLAYXESH-REOHCLBHSA-N",
388
+ "db_id": "CID:5862",
389
+ "db": "pubchem",
390
+ "rt": "",
391
+ "rt_min": "",
392
+ "rt_max": ""
393
+ },
394
+ {
395
+ "name": "Glutamic acid",
396
+ "formula": "C5H9NO4",
397
+ "SMILES": "N[C@@H](CCC(=O)O)C(=O)O",
398
+ "InChIKey": "WHUUTDBJXJRKMK-VKHMYHEASA-N",
399
+ "db_id": "CID:33032",
400
+ "db": "pubchem",
401
+ "rt": "",
402
+ "rt_min": "",
403
+ "rt_max": ""
404
+ },
405
+ {
406
+ "name": "Glutamine",
407
+ "formula": "C5H10N2O3",
408
+ "SMILES": "N=C(O)CC[C@H](N)C(=O)O",
409
+ "InChIKey": "ZDXPYRJPNDTMRX-VKHMYHEASA-N",
410
+ "db_id": "CID:5961",
411
+ "db": "pubchem",
412
+ "rt": "",
413
+ "rt_min": "",
414
+ "rt_max": ""
415
+ },
416
+ {
417
+ "name": "Glycine",
418
+ "formula": "C2H5NO2",
419
+ "SMILES": "NCC(=O)O",
420
+ "InChIKey": "DHMQDGOQFOQNFH-UHFFFAOYSA-N",
421
+ "db_id": "CID:750",
422
+ "db": "pubchem",
423
+ "rt": "",
424
+ "rt_min": "",
425
+ "rt_max": ""
426
+ },
427
+ {
428
+ "name": "Histidine",
429
+ "formula": "C6H9N3O2",
430
+ "SMILES": "N[C@@H](Cc1cnc[nH]1)C(=O)O",
431
+ "InChIKey": "HNDVDQJCIGZPNO-YFKPBYRVSA-N",
432
+ "db_id": "CID:6274",
433
+ "db": "pubchem",
434
+ "rt": "",
435
+ "rt_min": "",
436
+ "rt_max": ""
437
+ },
438
+ {
439
+ "name": "Isoleucine",
440
+ "formula": "C6H13NO2",
441
+ "SMILES": "CC[C@H](C)[C@H](N)C(=O)O",
442
+ "InChIKey": "AGPKZVBTJJNPAG-WHFBIAKZSA-N",
443
+ "db_id": "CID:6306",
444
+ "db": "pubchem",
445
+ "rt": "",
446
+ "rt_min": "",
447
+ "rt_max": ""
448
+ },
449
+ {
450
+ "name": "Leucine",
451
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452
+ "SMILES": "CC(C)C[C@H](N)C(=O)O",
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+ },
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+ {
461
+ "name": "Lysine",
462
+ "formula": "C6H14N2O2",
463
+ "SMILES": "NCCCC[C@H](N)C(=O)O",
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+ "InChIKey": "KDXKERNSBIXSRK-YFKPBYRVSA-N",
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+ {
472
+ "name": "Methionine",
473
+ "formula": "C5H11NO2S",
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+ "InChIKey": "FFEARJCKVFRZRR-BYPYZUCNSA-N",
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+ {
483
+ "name": "Phenylalanine",
484
+ "formula": "C9H11NO2",
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486
+ "InChIKey": "COLNVLDHVKWLRT-QMMMGPOBSA-N",
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494
+ "name": "Proline",
495
+ "formula": "C5H9NO2",
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+ "InChIKey": "ONIBWKKTOPOVIA-BYPYZUCNSA-N",
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505
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506
+ "formula": "C3H7NO3",
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+ "InChIKey": "MTCFGRXMJLQNBG-REOHCLBHSA-N",
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+ {
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+ "name": "Threonine",
517
+ "formula": "C4H9NO3",
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+ "InChIKey": "AYFVYJQAPQTCCC-GBXIJSLDSA-N",
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527
+ "name": "Tryptophan",
528
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530
+ "InChIKey": "QIVBCDIJIAJPQS-VIFPVBQESA-N",
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+ "db_id": "CID:6305",
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538
+ "name": "Tyrosine",
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+ "InChIKey": "OUYCCCASQSFEME-QMMMGPOBSA-N",
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+ {
549
+ "name": "Valine",
550
+ "formula": "C5H11NO2",
551
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552
+ "InChIKey": "KZSNJWFQEVHDMF-BYPYZUCNSA-N",
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559
+ {
560
+ "name": "Ornithine",
561
+ "formula": "C5H12N2O2",
562
+ "SMILES": "NCCC[C@H](N)C(=O)O",
563
+ "InChIKey": "AHLPHDHHMVZTML-BYPYZUCNSA-N",
564
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565
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+ "rt": "",
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568
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+ },
570
+ {
571
+ "name": "Citrulline",
572
+ "formula": "C6H13N3O3",
573
+ "SMILES": "N=C(O)NCCC[C@H](N)C(=O)O",
574
+ "InChIKey": "RHGKLRLOHDJJDR-BYPYZUCNSA-N",
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+ "db_id": "CID:9750",
576
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577
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+ "rt_max": ""
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+ {
582
+ "name": "Homocysteine",
583
+ "formula": "C4H9NO2S",
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+ "SMILES": "N[C@@H](CCS)C(=O)O",
585
+ "InChIKey": "FFFHZYDWPBMWHY-VKHMYHEASA-N",
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+ "db_id": "CID:91552",
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+ {
593
+ "name": "S-adenosylmethionine",
594
+ "formula": "C15H22N6O5S",
595
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+ "InChIKey": "MEFKEPWMEQBLKI-AIRLBKTGSA-N",
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+ "db_id": "CID:34755",
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+ {
604
+ "name": "S-adenosylhomocysteine",
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+ "formula": "C14H20N6O5S",
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+ "name": "Formic acid",
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+ "formula": "CH2O2",
617
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+ "db_id": "CID:284",
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626
+ "name": "Propionic acid",
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+ "formula": "C3H6O2",
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+ "InChIKey": "XBDQKXXYIPTUBI-UHFFFAOYSA-N",
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632
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637
+ "name": "Butyric acid",
638
+ "formula": "C4H8O2",
639
+ "SMILES": "CCCC(=O)O",
640
+ "InChIKey": "FERIUCNNQQJTOY-UHFFFAOYSA-N",
641
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642
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643
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648
+ "name": "Malonic acid",
649
+ "formula": "C3H4O4",
650
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651
+ "InChIKey": "OFOBLEOULBTSOW-UHFFFAOYSA-N",
652
+ "db_id": "CID:867",
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+ {
659
+ "name": "2-Hydroxyglutarate",
660
+ "formula": "C5H8O5",
661
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662
+ "InChIKey": "HWXBTNAVRSUOJR-UHFFFAOYSA-N",
663
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664
+ "db": "pubchem",
665
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668
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669
+ {
670
+ "name": "3-Hydroxybutyrate",
671
+ "formula": "C4H10O",
672
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673
+ "InChIKey": "WHBMMWSBFZVSSR-UHFFFAOYSA-M",
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+ "db_id": "CID:3541112",
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680
+ {
681
+ "name": "Acetoacetate",
682
+ "formula": "C4H8O",
683
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684
+ "InChIKey": "WDJHALXBUFZDSR-UHFFFAOYSA-M",
685
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686
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+ {
692
+ "name": "Beta-hydroxybutyrate",
693
+ "formula": "C4H8O3",
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695
+ "InChIKey": "WHBMMWSBFZVSSR-UHFFFAOYSA-N",
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+ "db_id": "CID:441",
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703
+ "name": "Pyruvic acid",
704
+ "formula": "C3H4O3",
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+ "InChIKey": "LCTONWCANYUPML-UHFFFAOYSA-N",
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+ "db_id": "CID:1060",
708
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709
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714
+ "name": "Lactic acid",
715
+ "formula": "C3H6O3",
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720
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+ {
725
+ "name": "Myristic acid",
726
+ "formula": "C14H28O2",
727
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728
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+ "db_id": "CID:11005",
730
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735
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736
+ "name": "Palmitic acid",
737
+ "formula": "C16H32O2",
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+ "SMILES": "CCCCCCCCCCCCCCCC(=O)O",
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+ "InChIKey": "IPCSVZSSVZVIGE-UHFFFAOYSA-N",
740
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741
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742
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746
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747
+ "name": "Stearic acid",
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+ "formula": "C18H36O2",
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+ "SMILES": "CCCCCCCCCCCCCCCCCC(=O)O",
750
+ "InChIKey": "QIQXTHQIDYTFRH-UHFFFAOYSA-N",
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+ "db_id": "CID:5281",
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758
+ "name": "Palmitoleic acid",
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+ "formula": "C16H30O2",
760
+ "SMILES": "CCCCCC/C=C\\CCCCCCCC(=O)O",
761
+ "InChIKey": "SECPZKHBENQXJG-FPLPWBNLSA-N",
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+ "rt": "",
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768
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769
+ "name": "Oleic acid",
770
+ "formula": "C18H34O2",
771
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772
+ "InChIKey": "ZQPPMHVWECSIRJ-KTKRTIGZSA-N",
773
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774
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780
+ "name": "Linoleic acid",
781
+ "formula": "C18H32O2",
782
+ "SMILES": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O",
783
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+ "db_id": "CID:5280450",
785
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+ "rt": "",
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790
+ {
791
+ "name": "Alpha-linolenic acid",
792
+ "formula": "C18H30O2",
793
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794
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+ "db_id": "CID:5280934",
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+ {
802
+ "name": "Arachidonic acid",
803
+ "formula": "C20H32O2",
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+ "SMILES": "CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O",
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+ "name": "Adenine",
814
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+ "SMILES": "Nc1nc[nH]c2ncnc1-2",
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+ "InChIKey": "GFFGJBXGBJISGV-UHFFFAOYSA-N",
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+ "db_id": "CID:190",
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+ "name": "Guanine",
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+ "formula": "C5H5N5O",
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+ "SMILES": "N=c1nc(O)c2nc[nH]c2[nH]1",
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+ "InChIKey": "UYTPUPDQBNUYGX-UHFFFAOYSA-N",
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+ "db_id": "CID:135398634",
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+ {
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+ "name": "Cytosine",
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+ "SMILES": "N=c1ccnc(O)[nH]1",
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+ "InChIKey": "OPTASPLRGRRNAP-UHFFFAOYSA-N",
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+ "db_id": "CID:597",
840
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+ {
846
+ "name": "Thymine",
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+ "formula": "C5H6N2O2",
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+ "SMILES": "Cc1cnc(O)nc1O",
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+ "InChIKey": "RWQNBRDOKXIBIV-UHFFFAOYSA-N",
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+ "db_id": "CID:1135",
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+ {
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+ "name": "Uracil",
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+ "formula": "C4H4N2O2",
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+ "SMILES": "Oc1ccnc(O)n1",
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+ "InChIKey": "ISAKRJDGNUQOIC-UHFFFAOYSA-N",
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+ "db_id": "CID:1174",
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+ "rt_min": "",
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+ {
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+ "name": "Adenosine",
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+ "formula": "C10H13N5O4",
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+ "SMILES": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
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+ "InChIKey": "OIRDTQYFTABQOQ-KQYNXXCUSA-N",
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+ "rt": "",
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+ {
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+ "name": "Guanosine",
880
+ "formula": "C10H13N5O5",
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+ "SMILES": "N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
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+ "name": "Cytidine",
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+ "InChIKey": "DRTQHJPVMGBUCF-XVFCMESISA-N",
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+ "db_id": "CID:6029",
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+ "name": "AMP",
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+ "formula": "C10H14N5O7P",
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+ "SMILES": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",
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+ "InChIKey": "UDMBCSSLTHHNCD-KQYNXXCUSA-N",
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+ "db_id": "CID:6083",
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+ "db": "pubchem",
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+ "name": "ADP",
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+ "formula": "C10H15N5O10P2",
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+ "SMILES": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O",
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+ "InChIKey": "XTWYTFMLZFPYCI-KQYNXXCUSA-N",
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+ "db_id": "CID:6022",
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+ "name": "ATP",
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+ "formula": "C10H16N5O13P3",
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+ "SMILES": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O",
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+ "InChIKey": "ZKHQWZAMYRWXGA-KQYNXXCUSA-N",
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+ "db_id": "CID:5957",
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+ "name": "GMP",
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+ "formula": "C10H14N5O8P",
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+ "SMILES": "N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1",
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