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"planemo upload commit 9683b1655539660ed1e983783a72a5c3016238bd-dirty"
author prog
date Wed, 27 Apr 2022 16:38:56 +0000
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"variable.name"	"database_identifier"	"chemical_formula"	"smiles"	"inchi"	"metabolite_identification"	"chemical_shift"	"multiplicity"	"taxid"	"species"	"database"	"database_version"	"reliability"	"uri"	"search_engine"	"search_engine_score"	"smallmolecule_abundance_sub"	"smallmolecule_abundance_stdev_sub"	"smallmolecule_abundance_std_error_sub"
"X"	"CHEBI:16977"	"C3H7NO2"	"C[C@H](N)C(O)=O"	"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1"	"L-alanine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.1"	"CHEBI:15366"	"C2H4O2"	"CC(O)=O"	"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"	"Acetate"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.2"	"CHEBI:28300"	"C5H10N2O3"	"NC(CCC(N)=O)C(O)=O"	"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)"	"Glutamine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.3"	"CHEBI:30751"	"CH2O2"	"[H]C(O)=O"	"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)"	"Formate"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.4"	"CHEBI:17234"	"C6H12O6"	"NA"	"NA"	"Glucose"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.5"	"CHEBI:78320"	"C3H6O3"	"CC(O)C(O)=O"	"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)"	"Lactate"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.6"	"CHEBI:28044"	"C9H11NO2"	"NC(Cc1ccccc1)C(O)=O"	"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)"	"Phenylalanine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.7"	"CHEBI:18186"	"C9H11NO3"	"NC(Cc1ccc(O)cc1)C(O)=O"	"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)"	"Tyrosine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.8"	"CHEBI:25017"	"C6H13NO2"	"CC(C)CC(N)C(O)=O"	"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)"	"Leucine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.9"	"CHEBI:27266"	"C5H11NO2"	"CC(C)C(N)C(O)=O"	"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)"	"Valine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.10"	"CHEBI:15971"	"C6H9N3O2"	"N[C@@H](Cc1c[nH]cn1)C(O)=O"	"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1"	"L-histidine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.11"	"CHEBI:16919"	"C4H9N3O2"	"CN(CC(O)=O)C(N)=N"	"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)"	"Creatine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.12"	"CHEBI:16737"	"C4H7N3O"	"CN1CC(=O)NC1=N"	"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)"	"Creatinine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.13"	"CHEBI:28831"	"C3H8O"	"CCCO"	"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3"	"Propanol"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.14"	"CHEBI:16236"	"C2H6O"	"CCO"	"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3"	"Ethanol"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
"X.15"	"CHEBI:20067"	"C4H8O3"	"CC(O)CC(O)=O"	"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)"	"3-hydroxybutyrate"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"