From d6f9f2292e9d9da3335ea0e37518ae7b154ae3cd Mon Sep 17 00:00:00 2001 From: Nico Matentzoglu Date: Mon, 27 May 2024 15:49:31 +0300 Subject: [PATCH] Update Chebi OBO slim --- chebi_slim.obo | 383 +++++++++++++++++++++++++++++++++++++++++++- chebi_slim.owl | 419 ++++++++++++++++++++++++++++++++++++++++++++++++- seed.txt | 10 ++ 3 files changed, 808 insertions(+), 4 deletions(-) diff --git a/chebi_slim.obo b/chebi_slim.obo index 6786e11..faae16c 100644 --- a/chebi_slim.obo +++ b/chebi_slim.obo @@ -1,5 +1,5 @@ format-version: 1.2 -data-version: chebi/obophenotype/releases/2024-05-05/chebi_slim.owl +data-version: chebi/obophenotype/releases/2024-05-27/chebi_slim.owl subsetdef: 1_STAR "" subsetdef: 2_STAR "" subsetdef: 3_STAR "" @@ -7,7 +7,7 @@ synonymtypedef: BRAND_NAME "" synonymtypedef: INN "" synonymtypedef: IUPAC_NAME "" ontology: chebi/obophenotype/chebi_slim -property_value: owl:versionInfo "2024-05-05" xsd:string +property_value: owl:versionInfo "2024-05-27" xsd:string [Term] id: CHEBI:100147 @@ -3366,6 +3366,17 @@ synonym: "2-hydroxyglutaric acid anion" RELATED [ChEBI] is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:17084 ! 2-hydroxyglutaric acid +[Term] +id: CHEBI:132942 +name: quinolinate +namespace: chebi_ontology +def: "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of quinolinic acid." [] +subset: 3_STAR +synonym: "quinolinate anion" RELATED [ChEBI] +synonym: "quinolinic acid anion" RELATED [ChEBI] +is_a: CHEBI:35693 ! dicarboxylic acid anion +relationship: is_conjugate_base_of CHEBI:16675 ! quinolinic acid + [Term] id: CHEBI:132943 name: aspartate @@ -13700,6 +13711,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "459.463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "459.18663" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2" xsd:string +[Term] +id: CHEBI:156419 +name: 2-trans,4-cis-decadienoylcarnitine +namespace: chebi_ontology +subset: 2_STAR +xref: HMDB:HMDB0013325 +xref: PMID:2332510 {source="Europe PMC"} +is_a: CHEBI:50860 ! organic molecular entity +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H29NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-12,15H,5-8,13-14H2,1-4H3/b10-9-,12-11+/t15-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "URTBCBICNCMCPB-USKNYQQNSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "311.422" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "311.20966" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C=C/C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" xsd:string + [Term] id: CHEBI:15642 name: 4a-hydroxy-L-erythro-5,6,7,8-tetrahydrobiopterin @@ -23553,6 +23580,50 @@ relationship: is_tautomer_of CHEBI:60466 ! peptide zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C2H2NOR)nC2H3NOR" xsd:string +[Term] +id: CHEBI:16675 +name: quinolinic acid +namespace: chebi_ontology +alt_id: CHEBI:26418 +alt_id: CHEBI:44529 +alt_id: CHEBI:8663 +def: "A pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan." [] +subset: 3_STAR +synonym: "2,3-Pyridinedicarboxylic acid" RELATED [KEGG_COMPOUND] +synonym: "Pyridine-2,3-dicarboxylate" RELATED [KEGG_COMPOUND] +synonym: "pyridine-2,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "QUINOLINIC ACID" EXACT [PDBeChem] +synonym: "Quinolinic acid" EXACT [KEGG_COMPOUND] +xref: Beilstein:137110 {source="Beilstein"} +xref: CAS:89-00-9 {source="ChemIDplus"} +xref: CAS:89-00-9 {source="KEGG COMPOUND"} +xref: DrugBank:DB01796 +xref: Gmelin:201344 {source="Gmelin"} +xref: HMDB:HMDB0000232 +xref: KEGG:C03722 +xref: KNApSAcK:C00007381 +xref: PDBeChem:NTM +xref: PMID:11226705 {source="Europe PMC"} +xref: PMID:11462760 {source="Europe PMC"} +xref: PMID:16008534 {source="Europe PMC"} +xref: PMID:8724297 {source="Europe PMC"} +xref: Reaxys:137110 {source="Reaxys"} +xref: Wikipedia:Quinolinic_acid +is_a: CHEBI:36112 ! pyridinedicarboxylic acid +relationship: has_role CHEBI:64571 ! NMDA receptor agonist +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:132942 ! quinolinate +relationship: is_conjugate_acid_of CHEBI:46828 ! quinolinate(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GJAWHXHKYYXBSV-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "167.11890" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.02186" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1cccnc1C(O)=O" xsd:string + [Term] id: CHEBI:16680 name: S-adenosyl-L-homocysteine @@ -68428,6 +68499,40 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "368.63670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "368.36543" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCCCCCCCCCC(O)=O" xsd:string +[Term] +id: CHEBI:28867 +name: O-propanoylcarnitine +namespace: chebi_ontology +alt_id: CHEBI:21972 +alt_id: CHEBI:7701 +def: "An O-acylcarnitine compound having propanoyl as the acyl substituent." [] +subset: 3_STAR +synonym: "3-(propionyloxy)-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt" RELATED [ChemIDplus] +synonym: "O-Propanoylcarnitine" EXACT [KEGG_COMPOUND] +synonym: "O-Propionylcarnitine" RELATED [KEGG_COMPOUND] +synonym: "Propionyl carnitine" RELATED [ChemIDplus] +synonym: "Propionylcarnitine" RELATED [ChemIDplus] +xref: Beilstein:4137829 {source="Beilstein"} +xref: HMDB:HMDB0000824 +xref: KEGG:C03017 +xref: PMID:22770225 {source="Europe PMC"} +xref: Reaxys:4137829 {source="Reaxys"} +is_a: CHEBI:17387 ! O-acylcarnitine +relationship: has_functional_parent CHEBI:30768 ! propionic acid +relationship: has_role CHEBI:35480 ! analgesic +relationship: has_role CHEBI:35842 ! antirheumatic drug +relationship: has_role CHEBI:38147 ! cardiotonic drug +relationship: has_role CHEBI:49110 ! peripheral nervous system drug +relationship: has_role CHEBI:77746 ! human metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H19NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFAHZIUFPNSHSL-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "217.26220" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "217.13141" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C" xsd:string + [Term] id: CHEBI:28868 name: fatty acid anion @@ -73324,6 +73429,31 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "103.14394" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.00918" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(*)[C@H](N*)CS" xsd:string +[Term] +id: CHEBI:29959 +name: quinolinate(2-) +namespace: chebi_ontology +alt_id: CHEBI:14975 +alt_id: CHEBI:26417 +subset: 3_STAR +synonym: "pyridine-2,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC] +synonym: "quinolinate" RELATED [UniProt] +synonym: "quinolinate" RELATED [ChEBI] +xref: Gmelin:329233 {source="Gmelin"} +is_a: CHEBI:132942 ! quinolinate +is_a: CHEBI:36173 ! pyridinedicarboxylate +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:46828 ! quinolinate(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H3NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GJAWHXHKYYXBSV-UHFFFAOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "165.10410" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.00730" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)c1cccnc1C([O-])=O" xsd:string + [Term] id: CHEBI:29963 name: D-cysteinate residue @@ -101536,6 +101666,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "128.14960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.07170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C1CCCCN1" xsd:string +[Term] +id: CHEBI:36112 +name: pyridinedicarboxylic acid +namespace: chebi_ontology +def: "Any member of the class of pyridines carrying two carboxy groups." [] +subset: 3_STAR +synonym: "pyridinedicarboxylic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "pyridinedicarboxylic acids" RELATED [ChEBI] +is_a: CHEBI:26421 ! pyridines +is_a: CHEBI:35692 ! dicarboxylic acid +relationship: has_parent_hydride CHEBI:16227 ! pyridine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "167.119" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.02186" xsd:string + [Term] id: CHEBI:36126 name: cyclohexenecarboxylate @@ -101706,6 +101852,14 @@ synonym: "amino dicarboxylic acids" RELATED [ChEBI] is_a: CHEBI:33709 ! amino acid is_a: CHEBI:35692 ! dicarboxylic acid +[Term] +id: CHEBI:36173 +name: pyridinedicarboxylate +namespace: chebi_ontology +subset: 3_STAR +synonym: "pyridinedicarboxylates" RELATED [ChEBI] +is_a: CHEBI:28965 ! dicarboxylic acid dianion + [Term] id: CHEBI:36180 name: butenedioate @@ -125572,6 +125726,40 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "166.09454" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.01379" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1[nH]c2[nH]c(=O)[n-]c(=O)c2[n-]1" xsd:string +[Term] +id: CHEBI:46827 +name: carboxypyridinecarboxylate +namespace: chebi_ontology +subset: 3_STAR +synonym: "carboxypyridinecarboxylate" EXACT IUPAC_NAME [IUPAC] +synonym: "hydrogen pyridinedicarboxylate" RELATED [IUPAC] +is_a: CHEBI:35695 ! dicarboxylic acid monoanion +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H4NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "166.11100" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.01403" xsd:string + +[Term] +id: CHEBI:46828 +name: quinolinate(1-) +namespace: chebi_ontology +def: "A carboxypyridinecarboxylate that is the conjugate base of quinolinic acid." [] +subset: 3_STAR +synonym: "hydrogen pyridine-2,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:132942 ! quinolinate +is_a: CHEBI:46827 ! carboxypyridinecarboxylate +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:29959 ! quinolinate(2-) +relationship: is_conjugate_base_of CHEBI:16675 ! quinolinic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H4NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GJAWHXHKYYXBSV-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "166.11100" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.01458" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H+].[O-]C(=O)c1cccnc1C([O-])=O" xsd:string + [Term] id: CHEBI:46842 name: sarcosinium @@ -164786,6 +164974,30 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "528.63860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "528.26242" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)\\C=C(C)\\[C@@H](O)C(=O)\\C=C\\C2=O)[C@H](O)C1=C" xsd:string +[Term] +id: CHEBI:68830 +name: O-decanoylcarnitine +namespace: chebi_ontology +def: "An O-acylcarnitine compound having decanoyl as the acyl substituent." [] +subset: 3_STAR +synonym: "3-(decanoyloxy)-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "decanoylcarnitine" RELATED [ChEBI] +xref: CAS:1492-27-9 {source="ChemIDplus"} +xref: HMDB:HMDB0000651 +xref: PMID:22770225 {source="Europe PMC"} +xref: PMID:23315938 {source="Europe PMC"} +xref: Reaxys:4145303 {source="Reaxys"} +is_a: CHEBI:17387 ! O-acylcarnitine +is_a: CHEBI:87658 ! decanoate ester +relationship: has_role CHEBI:84087 ! human urinary metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H33NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LZOSYCMHQXPBFU-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "315.449" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "315.24096" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C(C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O" xsd:string + [Term] id: CHEBI:6887 name: methylphenidate @@ -165722,6 +165934,30 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "627.73320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "627.31692" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCOC(=O)\\N=C(\\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1" xsd:string +[Term] +id: CHEBI:70749 +name: O-hexanoylcarnitine +namespace: chebi_ontology +def: "An O-acylcarnitine compound having hexanoyl as the acyl substituent." [] +subset: 3_STAR +synonym: "3-(hexanoyloxy)-4-(trimethylammonio)butanoate" RELATED [IUPAC] +synonym: "3-(hexanoyloxy)-4-(trimethylazaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "hexanoylcarnitine" RELATED [ChEBI] +xref: CAS:6418-78-6 {source="HMDB"} +xref: HMDB:HMDB0000705 +xref: PMID:22770225 {source="Europe PMC"} +xref: Reaxys:1883044 {source="Reaxys"} +is_a: CHEBI:17387 ! O-acylcarnitine +is_a: CHEBI:87656 ! hexanoate ester +relationship: has_role CHEBI:77746 ! human metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H25NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VVPRQWTYSNDTEA-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "259.342" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "259.17836" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]" xsd:string + [Term] id: CHEBI:70751 name: dabigatran etexilate(1+) @@ -168577,6 +168813,29 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "157.16710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "157.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C\\C=C(/C)C(=O)NCC(O)=O" xsd:string +[Term] +id: CHEBI:73039 +name: O-octanoylcarnitine +namespace: chebi_ontology +def: "An O-acylcarnitine having octanoyl as the acyl substituent." [] +subset: 3_STAR +synonym: "3-(octanoyloxy)-4-(trimethylammonio)butanoate" RELATED [IUPAC] +synonym: "3-(octanoyloxy)-4-(trimethylazaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "octanoylcarnitine" RELATED [ChEBI] +xref: CAS:3671-77-0 {source="ChemIDplus"} +xref: PMID:23315938 {source="Europe PMC"} +xref: Reaxys:4142987 {source="Reaxys"} +is_a: CHEBI:17387 ! O-acylcarnitine +is_a: CHEBI:87657 ! octanoate ester +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H29NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CXTATJFJDMJMIY-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "287.39510" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "287.20966" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C" xsd:string + [Term] id: CHEBI:73067 name: O-palmitoylcarnitine @@ -168603,6 +168862,34 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "399.60770" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "399.33486" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C" xsd:string +[Term] +id: CHEBI:73074 +name: O-stearoylcarnitine +namespace: chebi_ontology +def: "An O-acylcarnitine having stearoyl (octadecanoyl) as the acyl substituent." [] +subset: 3_STAR +synonym: "3-(octadecanoyloxy)-4-(trimethylammonio)butanoate" RELATED [IUPAC] +synonym: "3-(octadecanoyloxy)-4-(trimethylazaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "Acylcarnitine C18:0" RELATED [HMDB] +synonym: "O-octadecanoylcarnitine" RELATED [ChEBI] +synonym: "octadecanoylcarnitine" RELATED [ChEBI] +synonym: "stearoylcarnitine" RELATED [ChEBI] +xref: HMDB:HMDB0000848 +xref: PMID:17029002 {source="Europe PMC"} +xref: PMID:17761175 {source="Europe PMC"} +xref: PMID:23315938 {source="Europe PMC"} +xref: Reaxys:8731846 {source="Reaxys"} +is_a: CHEBI:17387 ! O-acylcarnitine +relationship: has_functional_parent CHEBI:28842 ! octadecanoic acid +relationship: has_role CHEBI:77746 ! human metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H49NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FNPHNLNTJNMAEE-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "427.66090" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "427.36616" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C" xsd:string + [Term] id: CHEBI:73080 name: hemiaminal @@ -193825,6 +194112,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "770.114022" xsd:strin property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "769.59854" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC=C[*])OC([*])=O" xsd:string +[Term] +id: CHEBI:86052 +name: O-octenoylcarnitine +namespace: chebi_ontology +def: "An O-acylcarnitine in which the acyl group specified is octenoyl." [] +subset: 3_STAR +synonym: "O-octenoylcarnitines" RELATED [ChEBI] +synonym: "octenoylcarnitine" RELATED [ChEBI] +synonym: "octenoylcarnitines" RELATED [ChEBI] +is_a: CHEBI:17387 ! O-acylcarnitine +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H27NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "285.3792" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "285.19401" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CC(CC([O-])=O)OC([*])=O" xsd:string + [Term] id: CHEBI:86065 name: O-dodecenoylcarnitine @@ -194127,6 +194431,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "746.04960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "745.56216" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" xsd:string +[Term] +id: CHEBI:86475 +name: O-octadecenoylcarnitine +namespace: chebi_ontology +def: "An O-acylcarnitine in which the acyl group specified is octadecenoyl." [] +subset: 3_STAR +synonym: "O-octadecenoylcarnitines" RELATED [ChEBI] +synonym: "octadecenoylcarnitine" RELATED [ChEBI] +synonym: "octadecenoylcarnitines" RELATED [ChEBI] +is_a: CHEBI:17387 ! O-acylcarnitine +relationship: has_functional_parent CHEBI:25634 ! octadecenoic acid +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H47NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "425.64500" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "425.35051" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CC(CC([O-])=O)OC([*])=O" xsd:string + [Term] id: CHEBI:86478 name: antibiotic antifungal agent @@ -194171,6 +194493,23 @@ is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:86482 ! strobilurin antifungal agent relationship: has_role CHEBI:35718 ! antifungal agent +[Term] +id: CHEBI:86486 +name: O-methylglutarylcarnitine +namespace: chebi_ontology +def: "An O-acylcarnitine in which the acyl group specified is methylglutaryl." [] +subset: 3_STAR +synonym: "methylglutarylcarnitine" RELATED [ChEBI] +synonym: "methylglutarylcarnitines" RELATED [ChEBI] +synonym: "O-methylglutarylcarnitines" RELATED [ChEBI] +is_a: CHEBI:17387 ! O-acylcarnitine +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H23NO6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "289.32480" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "289.15254" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CC(CC([O-])=O)OC([*])=O" xsd:string + [Term] id: CHEBI:86488 name: methoxyiminoacetate strobilurin antifungal agent @@ -195341,6 +195680,25 @@ xref: PMID:16059807 {source="Europe PMC"} xref: PMID:20467214 {source="Europe PMC"} is_a: CHEBI:87631 ! statin +[Term] +id: CHEBI:87656 +name: hexanoate ester +namespace: chebi_ontology +def: "Any fatty acid ester where the carboxylic acid component is hexanoic (also known as caproic) acid." [] +subset: 3_STAR +synonym: "a hexanoate ester" RELATED [UniProt] +synonym: "caproate ester" RELATED [SUBMITTER] +synonym: "caproate esters" RELATED [ChEBI] +synonym: "hexanoate esters" RELATED [ChEBI] +xref: PMID:23383323 {source="SUBMITTER"} +is_a: CHEBI:35748 ! fatty acid ester +relationship: has_functional_parent CHEBI:30776 ! hexanoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O2R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "115.151" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.07590" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCC)(=O)O*" xsd:string + [Term] id: CHEBI:87657 name: octanoate ester @@ -195362,6 +195720,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "143.204" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "143.10720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCC)C(=O)O*" xsd:string +[Term] +id: CHEBI:87658 +name: decanoate ester +namespace: chebi_ontology +def: "A fatty acid ester resulting from the formal condensation of the carboxy group of decanoic acid (capric acid) with the hydroxy group of an alcohol or phenol." [] +subset: 3_STAR +synonym: "caprate ester" RELATED [SUBMITTER] +synonym: "caprate esters" RELATED [ChEBI] +synonym: "decanoate ester" EXACT [UniProt] +synonym: "decanoate esters" RELATED [ChEBI] +synonym: "n-decanoate ester" RELATED [ChEBI] +synonym: "n-decanoate esters" RELATED [ChEBI] +xref: PMID:23383323 {source="SUBMITTER"} +is_a: CHEBI:35748 ! fatty acid ester +relationship: has_functional_parent CHEBI:30813 ! decanoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H19O2R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "171.257" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "171.13850" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCC(=O)O[*]" xsd:string + [Term] id: CHEBI:87691 name: tetradecanoate ester diff --git a/chebi_slim.owl b/chebi_slim.owl index 0bb6020..820b6cd 100644 --- a/chebi_slim.owl +++ b/chebi_slim.owl @@ -7,8 +7,8 @@ Prefix(rdfs:=) Ontology( - -Annotation(owl:versionInfo "2024-05-05") + +Annotation(owl:versionInfo "2024-05-27") Declaration(Class()) Declaration(Class()) @@ -139,6 +139,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -614,6 +615,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -840,6 +842,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2670,6 +2673,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2813,6 +2817,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4107,6 +4112,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4120,6 +4126,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5266,6 +5273,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7143,6 +7152,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7168,6 +7178,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7296,7 +7307,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -8428,6 +8441,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -8449,10 +8463,12 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -8517,7 +8533,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -12308,6 +12326,18 @@ AnnotationAssertion(rdfs:label "2- SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (quinolinate) + +AnnotationAssertion( "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of quinolinic acid.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "quinolinate anion") +AnnotationAssertion(Annotation( "ChEBI") "quinolinic acid anion") +AnnotationAssertion( "CHEBI:132942") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "quinolinate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (aspartate) AnnotationAssertion( "chebi_ontology") @@ -23117,6 +23147,23 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (2-trans,4-cis-decadienoylcarnitine) + +AnnotationAssertion( "0") +AnnotationAssertion( "C17H29NO4") +AnnotationAssertion( "InChI=1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-12,15H,5-8,13-14H2,1-4H3/b10-9-,12-11+/t15-/m0/s1") +AnnotationAssertion( "URTBCBICNCMCPB-USKNYQQNSA-N") +AnnotationAssertion( "311.422") +AnnotationAssertion( "311.20966") +AnnotationAssertion( "CCCCC\\C=C/C=C/C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C") +AnnotationAssertion( "HMDB:HMDB0013325") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2332510") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:156419") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-trans,4-cis-decadienoylcarnitine") +SubClassOf( ) + # Class: (4a-hydroxy-L-erythro-5,6,7,8-tetrahydrobiopterin) AnnotationAssertion( "A 4a-hydroxytetrahydrobiopterin which has R configuration at position 6 and in which the dihydroxypropyl substituent has L-erythro configuration.") @@ -33196,6 +33243,51 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (quinolinic acid) + +AnnotationAssertion( "A pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan.") +AnnotationAssertion( "0") +AnnotationAssertion( "C7H5NO4") +AnnotationAssertion( "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)") +AnnotationAssertion( "GJAWHXHKYYXBSV-UHFFFAOYSA-N") +AnnotationAssertion( "167.11890") +AnnotationAssertion( "167.02186") +AnnotationAssertion( "OC(=O)c1cccnc1C(O)=O") +AnnotationAssertion( "CHEBI:26418") +AnnotationAssertion( "CHEBI:44529") +AnnotationAssertion( "CHEBI:8663") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:137110") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:89-00-9") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:89-00-9") +AnnotationAssertion( "DrugBank:DB01796") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:201344") +AnnotationAssertion( "HMDB:HMDB0000232") +AnnotationAssertion( "KEGG:C03722") +AnnotationAssertion( "KNApSAcK:C00007381") +AnnotationAssertion( "PDBeChem:NTM") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11226705") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11462760") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16008534") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8724297") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:137110") +AnnotationAssertion( "Wikipedia:Quinolinic_acid") +AnnotationAssertion(Annotation( "PDBeChem") "QUINOLINIC ACID") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quinolinic acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyridine-2,3-dicarboxylic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,3-Pyridinedicarboxylic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyridine-2,3-dicarboxylate") +AnnotationAssertion( "CHEBI:16675") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "quinolinic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (S-adenosyl-L-homocysteine) AnnotationAssertion( "An organic sulfide that is the S-adenosyl derivative of L-homocysteine.") @@ -79907,6 +79999,41 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-propanoylcarnitine) + +AnnotationAssertion( "An O-acylcarnitine compound having propanoyl as the acyl substituent.") +AnnotationAssertion( "0") +AnnotationAssertion( "C10H19NO4") +AnnotationAssertion( "InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3") +AnnotationAssertion( "UFAHZIUFPNSHSL-UHFFFAOYSA-N") +AnnotationAssertion( "217.26220") +AnnotationAssertion( "217.13141") +AnnotationAssertion( "CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C") +AnnotationAssertion( "CHEBI:21972") +AnnotationAssertion( "CHEBI:7701") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4137829") +AnnotationAssertion( "HMDB:HMDB0000824") +AnnotationAssertion( "KEGG:C03017") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4137829") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(propionyloxy)-4-(trimethylammonio)butanoate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "O-Propanoylcarnitine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "O-Propionylcarnitine") +AnnotationAssertion(Annotation( "ChemIDplus") "Propionyl carnitine") +AnnotationAssertion(Annotation( "ChemIDplus") "Propionylcarnitine") +AnnotationAssertion( "CHEBI:28867") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-propanoylcarnitine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (fatty acid anion) AnnotationAssertion( "The conjugate base of a fatty acid, arising from deprotonation of the carboxylic acid group of the corresponding fatty acid.") @@ -84946,6 +85073,32 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (quinolinate(2-)) + +AnnotationAssertion( "-2") +AnnotationAssertion( "C7H3NO4") +AnnotationAssertion( "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2") +AnnotationAssertion( "GJAWHXHKYYXBSV-UHFFFAOYSA-L") +AnnotationAssertion( "165.10410") +AnnotationAssertion( "165.00730") +AnnotationAssertion( "[O-]C(=O)c1cccnc1C([O-])=O") +AnnotationAssertion( "CHEBI:14975") +AnnotationAssertion( "CHEBI:26417") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:329233") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyridine-2,3-dicarboxylate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "quinolinate") +AnnotationAssertion(Annotation( "UniProt") "quinolinate") +AnnotationAssertion( "CHEBI:29959") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "quinolinate(2-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (D-cysteinate residue) AnnotationAssertion( "-1") @@ -114452,6 +114605,23 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (pyridinedicarboxylic acid) + +AnnotationAssertion( "Any member of the class of pyridines carrying two carboxy groups.") +AnnotationAssertion( "0") +AnnotationAssertion( "C7H5NO4") +AnnotationAssertion( "167.119") +AnnotationAssertion( "167.02186") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyridinedicarboxylic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "pyridinedicarboxylic acids") +AnnotationAssertion( "CHEBI:36112") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "pyridinedicarboxylic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (cyclohexenecarboxylate) AnnotationAssertion( "chebi_ontology") @@ -114635,6 +114805,15 @@ AnnotationAssertion(rdfs:label "ami SubClassOf( ) SubClassOf( ) +# Class: (pyridinedicarboxylate) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "pyridinedicarboxylates") +AnnotationAssertion( "CHEBI:36173") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "pyridinedicarboxylate") +SubClassOf( ) + # Class: (butenedioate) AnnotationAssertion( "-2") @@ -139652,6 +139831,42 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (carboxypyridinecarboxylate) + +AnnotationAssertion( "-1") +AnnotationAssertion( "C7H4NO4") +AnnotationAssertion( "166.11100") +AnnotationAssertion( "166.01403") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboxypyridinecarboxylate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "hydrogen pyridinedicarboxylate") +AnnotationAssertion( "CHEBI:46827") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "carboxypyridinecarboxylate") +SubClassOf( ) + +# Class: (quinolinate(1-)) + +AnnotationAssertion( "A carboxypyridinecarboxylate that is the conjugate base of quinolinic acid.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C7H4NO4") +AnnotationAssertion( "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1") +AnnotationAssertion( "GJAWHXHKYYXBSV-UHFFFAOYSA-M") +AnnotationAssertion( "166.11100") +AnnotationAssertion( "166.01458") +AnnotationAssertion( "[H+].[O-]C(=O)c1cccnc1C([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen pyridine-2,3-dicarboxylate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:46828") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "quinolinate(1-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (sarcosinium) AnnotationAssertion( "An alpha-amino-acid cation that is the conjugate acid of sarcosine, arising from protonation of the amino group.") @@ -180748,6 +180963,31 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-decanoylcarnitine) + +AnnotationAssertion( "An O-acylcarnitine compound having decanoyl as the acyl substituent.") +AnnotationAssertion( "0") +AnnotationAssertion( "C17H33NO4") +AnnotationAssertion( "InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3") +AnnotationAssertion( "LZOSYCMHQXPBFU-UHFFFAOYSA-N") +AnnotationAssertion( "315.449") +AnnotationAssertion( "315.24096") +AnnotationAssertion( "O(C(C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1492-27-9") +AnnotationAssertion( "HMDB:HMDB0000651") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23315938") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4145303") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(decanoyloxy)-4-(trimethylammonio)butanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "decanoylcarnitine") +AnnotationAssertion( "CHEBI:68830") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-decanoylcarnitine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (methylphenidate) AnnotationAssertion( "A racemate comprising equimolar amounts of the two threo isomers of methyl phenyl(piperidin-2-yl)acetate. A central stimulant and indirect-acting sympathomimetic, is used (generally as the hydrochloride salt) in the treatment of hyperactivity disorders in children and for the treatment of narcolepsy.") @@ -181709,6 +181949,31 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-hexanoylcarnitine) + +AnnotationAssertion( "An O-acylcarnitine compound having hexanoyl as the acyl substituent.") +AnnotationAssertion( "0") +AnnotationAssertion( "C13H25NO4") +AnnotationAssertion( "InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3") +AnnotationAssertion( "VVPRQWTYSNDTEA-UHFFFAOYSA-N") +AnnotationAssertion( "259.342") +AnnotationAssertion( "259.17836") +AnnotationAssertion( "C(OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]") +AnnotationAssertion(Annotation( "HMDB") "CAS:6418-78-6") +AnnotationAssertion( "HMDB:HMDB0000705") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1883044") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(hexanoyloxy)-4-(trimethylazaniumyl)butanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "3-(hexanoyloxy)-4-(trimethylammonio)butanoate") +AnnotationAssertion(Annotation( "ChEBI") "hexanoylcarnitine") +AnnotationAssertion( "CHEBI:70749") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-hexanoylcarnitine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (dabigatran etexilate(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of dabigatran etexilate.") @@ -184692,6 +184957,30 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-octanoylcarnitine) + +AnnotationAssertion( "An O-acylcarnitine having octanoyl as the acyl substituent.") +AnnotationAssertion( "0") +AnnotationAssertion( "C15H29NO4") +AnnotationAssertion( "InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3") +AnnotationAssertion( "CXTATJFJDMJMIY-UHFFFAOYSA-N") +AnnotationAssertion( "287.39510") +AnnotationAssertion( "287.20966") +AnnotationAssertion( "CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3671-77-0") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23315938") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4142987") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(octanoyloxy)-4-(trimethylazaniumyl)butanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "3-(octanoyloxy)-4-(trimethylammonio)butanoate") +AnnotationAssertion(Annotation( "ChEBI") "octanoylcarnitine") +AnnotationAssertion( "CHEBI:73039") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-octanoylcarnitine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (O-palmitoylcarnitine) AnnotationAssertion( "An O-acylcarnitine having palmitoyl (hexadecanoyl) as the acyl substituent.") @@ -184719,6 +185008,35 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-stearoylcarnitine) + +AnnotationAssertion( "An O-acylcarnitine having stearoyl (octadecanoyl) as the acyl substituent.") +AnnotationAssertion( "0") +AnnotationAssertion( "C25H49NO4") +AnnotationAssertion( "InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3") +AnnotationAssertion( "FNPHNLNTJNMAEE-UHFFFAOYSA-N") +AnnotationAssertion( "427.66090") +AnnotationAssertion( "427.36616") +AnnotationAssertion( "CCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C") +AnnotationAssertion( "HMDB:HMDB0000848") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17029002") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17761175") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23315938") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8731846") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(octadecanoyloxy)-4-(trimethylazaniumyl)butanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "3-(octadecanoyloxy)-4-(trimethylammonio)butanoate") +AnnotationAssertion(Annotation( "HMDB") "Acylcarnitine C18:0") +AnnotationAssertion(Annotation( "ChEBI") "O-octadecanoylcarnitine") +AnnotationAssertion(Annotation( "ChEBI") "octadecanoylcarnitine") +AnnotationAssertion(Annotation( "ChEBI") "stearoylcarnitine") +AnnotationAssertion( "CHEBI:73074") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-stearoylcarnitine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (hemiaminal) AnnotationAssertion( "Any organic amino compound that has an amino group and a hydroxy group attached to the same carbon atom. Hemiaminals are intermediates in the formation of imines by addition of an amine to an aldehyde or ketone; those derived from primary amines are particularly unstable.") @@ -211072,6 +211390,24 @@ AnnotationAssertion( "phosphatidylcholine (P-36:2)") SubClassOf( ) +# Class: (O-octenoylcarnitine) + +AnnotationAssertion( "An O-acylcarnitine in which the acyl group specified is octenoyl.") +AnnotationAssertion( "0") +AnnotationAssertion( "C15H27NO4") +AnnotationAssertion( "285.3792") +AnnotationAssertion( "285.19401") +AnnotationAssertion( "C[N+](C)(C)CC(CC([O-])=O)OC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "O-octenoylcarnitines") +AnnotationAssertion(Annotation( "ChEBI") "octenoylcarnitine") +AnnotationAssertion(Annotation( "ChEBI") "octenoylcarnitines") +AnnotationAssertion( "CHEBI:86052") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-octenoylcarnitine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (O-dodecenoylcarnitine) AnnotationAssertion( "An O-acylcarnitine in which the acyl group specified is dodecenoyl.") @@ -211395,6 +211731,25 @@ AnnotationAssertion(rdfs:label "pho SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-octadecenoylcarnitine) + +AnnotationAssertion( "An O-acylcarnitine in which the acyl group specified is octadecenoyl.") +AnnotationAssertion( "0") +AnnotationAssertion( "C25H47NO4") +AnnotationAssertion( "425.64500") +AnnotationAssertion( "425.35051") +AnnotationAssertion( "C[N+](C)(C)CC(CC([O-])=O)OC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "O-octadecenoylcarnitines") +AnnotationAssertion(Annotation( "ChEBI") "octadecenoylcarnitine") +AnnotationAssertion(Annotation( "ChEBI") "octadecenoylcarnitines") +AnnotationAssertion( "CHEBI:86475") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-octadecenoylcarnitine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (antibiotic antifungal agent) AnnotationAssertion( "Heteroorganic entities that are microbial metabolites (or compounds derived from them) which have significant antifungal properties.") @@ -211443,6 +211798,24 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-methylglutarylcarnitine) + +AnnotationAssertion( "An O-acylcarnitine in which the acyl group specified is methylglutaryl.") +AnnotationAssertion( "0") +AnnotationAssertion( "C13H23NO6") +AnnotationAssertion( "289.32480") +AnnotationAssertion( "289.15254") +AnnotationAssertion( "C[N+](C)(C)CC(CC([O-])=O)OC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "O-methylglutarylcarnitines") +AnnotationAssertion(Annotation( "ChEBI") "methylglutarylcarnitine") +AnnotationAssertion(Annotation( "ChEBI") "methylglutarylcarnitines") +AnnotationAssertion( "CHEBI:86486") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-methylglutarylcarnitine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (methoxyiminoacetate strobilurin antifungal agent) AnnotationAssertion( "chebi_ontology") @@ -212677,6 +213050,26 @@ AnnotationAssertion( "statin (synthetic)") SubClassOf( ) +# Class: (hexanoate ester) + +AnnotationAssertion( "Any fatty acid ester where the carboxylic acid component is hexanoic (also known as caproic) acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H11O2R") +AnnotationAssertion( "115.151") +AnnotationAssertion( "115.07590") +AnnotationAssertion( "C(CCCCC)(=O)O*") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:23383323") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a hexanoate ester") +AnnotationAssertion(Annotation( "SUBMITTER") "caproate ester") +AnnotationAssertion(Annotation( "ChEBI") "caproate esters") +AnnotationAssertion(Annotation( "ChEBI") "hexanoate esters") +AnnotationAssertion( "CHEBI:87656") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "hexanoate ester") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (octanoate ester) AnnotationAssertion( "Any fatty acid ester in which the carboxylic acid component is octanoic acid (caprylic acid).") @@ -212699,6 +213092,28 @@ AnnotationAssertion(rdfs:label "oct SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (decanoate ester) + +AnnotationAssertion( "A fatty acid ester resulting from the formal condensation of the carboxy group of decanoic acid (capric acid) with the hydroxy group of an alcohol or phenol.") +AnnotationAssertion( "0") +AnnotationAssertion( "C10H19O2R") +AnnotationAssertion( "171.257") +AnnotationAssertion( "171.13850") +AnnotationAssertion( "CCCCCCCCCC(=O)O[*]") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:23383323") +AnnotationAssertion(Annotation( "UniProt") "decanoate ester") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "caprate ester") +AnnotationAssertion(Annotation( "ChEBI") "caprate esters") +AnnotationAssertion(Annotation( "ChEBI") "decanoate esters") +AnnotationAssertion(Annotation( "ChEBI") "n-decanoate ester") +AnnotationAssertion(Annotation( "ChEBI") "n-decanoate esters") +AnnotationAssertion( "CHEBI:87658") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "decanoate ester") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (tetradecanoate ester) AnnotationAssertion( "A fatty acid ester obtained by condensation of the carboxy group of tetradecanoic acid (also known as myristic acid) with a hydroxy group of an alcohol or phenol.") diff --git a/seed.txt b/seed.txt index 3ed95af..953681d 100644 --- a/seed.txt +++ b/seed.txt @@ -417,6 +417,7 @@ CHEBI:156132 CHEBI:156255 CHEBI:15637 CHEBI:15641 +CHEBI:156419 CHEBI:15642 CHEBI:15676 CHEBI:15681 @@ -613,6 +614,7 @@ CHEBI:16646 CHEBI:16650 CHEBI:16651 CHEBI:16670 +CHEBI:16675 CHEBI:16680 CHEBI:166831 CHEBI:166856 @@ -2141,6 +2143,7 @@ CHEBI:28854 CHEBI:28859 CHEBI:28864 CHEBI:28866 +CHEBI:28867 CHEBI:28868 CHEBI:28869 CHEBI:28874 @@ -5625,6 +5628,7 @@ CHEBI:68641 CHEBI:68662 CHEBI:6872 CHEBI:68807 +CHEBI:68830 CHEBI:6887 CHEBI:6888 CHEBI:6902 @@ -5649,6 +5653,7 @@ CHEBI:70727 CHEBI:70728 CHEBI:70744 CHEBI:70746 +CHEBI:70749 CHEBI:70770 CHEBI:70773 CHEBI:70774 @@ -5746,6 +5751,8 @@ CHEBI:72965 CHEBI:72966 CHEBI:72968 CHEBI:73018 +CHEBI:73039 +CHEBI:73074 CHEBI:73080 CHEBI:73155 CHEBI:73163 @@ -6603,6 +6610,7 @@ CHEBI:85777 CHEBI:85782 CHEBI:85812 CHEBI:85834 +CHEBI:86052 CHEBI:86065 CHEBI:86139 CHEBI:86264 @@ -6619,9 +6627,11 @@ CHEBI:86411 CHEBI:86420 CHEBI:86426 CHEBI:86468 +CHEBI:86475 CHEBI:86478 CHEBI:86482 CHEBI:86484 +CHEBI:86486 CHEBI:86493 CHEBI:86499 CHEBI:86508