{"id":20668,"npaid":"NPA020668","original_name":"Aseanostatin P1","mol_formula":"C14H28O2","mol_weight":"228.3760","exact_mass":"228.2089","inchikey":"YYVJAABUJYRQJO-UHFFFAOYSA-N","smiles":"CC(C)CCCCCCCCCCC(=O)O","cluster_id":151,"node_id":143,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)","m_plus_h":"229.2162","m_plus_na":"251.1981","origin_reference":{"doi":"10.7164/antibiotics.44.524","pmid":1648056,"authors":"Ishida-Okawara A; Kimoto Y; Watanabe K; Tokuda K; Shibata M; Masuda K; Takano Y; Kawaguchi K; Akagawa H; Nilubol N","title":"Purification and characterization of aseanostatins: actinomycete-derived fatty acid inhibitors to myeloperoxidase release from human polymorphonuclear leukocytes","journal":"Journal of Antibiotics","year":1991,"volume":"44","issue":"5","pages":"524-532"},"origin_organism":{"id":5920,"type":"Bacterium","genus":"Unknown-bacterium","species":"t261","taxon":{"id":563,"name":"Unknown-bacterium","rank":"genus","taxon_db":"lpsn","external_id":null,"ncbi_id":null,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.44.524","structure_smiles":"CC(C)CCCCCCCCCCC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00012154485%Suspect related to Spectral Match to Isomyristic acid from NIST14 (predicted molecular formula SIRIUS: C18H36O2 / BUDDY: C18H36O2) with delta m/z 56.062 (putative explanation: Diethylation, analogous to Dimethylation|Gly->Leu/Ile substitution; atomic difference: 4C,8H|4C,8H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135395%Spectral Match to Isomyristic acid from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003136332%Spectral Match to Isomyristic acid from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009949747%Suspect related to Isomyristic acid (predicted molecular formula: C10H20O2) with delta m/z -56.062 (putative explanation: Dealkylation|Leu/Ile->Gly substitution; atomic difference: -4C,-8H|-4C,-8H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009949748%Suspect related to Isomyristic acid (predicted molecular formula: C12H24O2) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009949749%Suspect related to Isomyristic acid (predicted molecular formula: C14H29NO) with delta m/z -0.984 (putative explanation: Amidation|Asp->Asn substitution|Glu->Gln substitution; atomic difference: 1H,1N,-1O|1H,1N,-1O|1H,1N,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009949750%Suspect related to Isomyristic acid (predicted molecular formula: C3H21N12) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009949751%Suspect related to Isomyristic acid (predicted molecular formula: C16H32O2) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009949752%Suspect related to Isomyristic acid (predicted molecular formula: unknown) with delta m/z 28.083 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009949753%Suspect related to Isomyristic acid (predicted molecular formula: C17H34O2) with delta m/z 42.047 (putative explanation: Ala->Leu/Ile substitution|Gly->Val substitution|Propyl|tri-Methylation|unspecified; atomic difference: 3C,6H|3C,6H|3C,6H|3C,6H|3C,H6)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009949754%Suspect related to Isomyristic acid (predicted molecular formula: C18H36O2) with delta m/z 56.062 (putative explanation: Diethylation, analogous to Dimethylation|Gly->Leu/Ile substitution; atomic difference: 4C,8H|4C,8H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009949755%Suspect related to Isomyristic acid (predicted molecular formula: C17H36N2O) with delta m/z 56.069 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009994280%Suspect related to Spectral Match to Isomyristic acid from NIST14 (predicted molecular formula: C16H32O2) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009994281%Suspect related to Spectral Match to Isomyristic acid from NIST14 (predicted molecular formula: C15H32N2O) with delta m/z 28.04 (putative explanation: Gln->Arg substitution; atomic difference: 1C,4H,2N,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009994282%Suspect related to Spectral Match to Isomyristic acid from NIST14 (predicted molecular formula: C18H36O2) with delta m/z 56.062 (putative explanation: Diethylation, analogous to Dimethylation|Gly->Leu/Ile substitution; atomic difference: 4C,8H|4C,8H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012109950%Suspect related to Isomyristic acid (predicted molecular formula SIRIUS: C10H20O2 / BUDDY: C10H20O2) with delta m/z -56.062 (putative explanation: Dealkylation|Leu/Ile->Gly substitution; atomic difference: -4C,-8H|-4C,-8H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012109951%Suspect related to Isomyristic acid (predicted molecular formula SIRIUS: C12H24O2 / BUDDY: C12H24O2) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012109952%Suspect related to Isomyristic acid (predicted molecular formula SIRIUS: C14H29NO / BUDDY: C14H29NO) with delta m/z -0.984 (putative explanation: Amidation|Asp->Asn substitution|Glu->Gln substitution; atomic difference: 1H,1N,-1O|1H,1N,-1O|1H,1N,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012109953%Suspect related to Isomyristic acid (predicted molecular formula SIRIUS: C3H21N12 / BUDDY: C15H30O2) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012109954%Suspect related to Isomyristic acid (predicted molecular formula SIRIUS: C16H32O2 / BUDDY: C16H32O2) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012109955%Suspect related to Isomyristic acid (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 28.083 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012109956%Suspect related to Isomyristic acid (predicted molecular formula SIRIUS: C17H34O2 / BUDDY: C17H34O2) with delta m/z 42.047 (putative explanation: Ala->Leu/Ile substitution|Gly->Val substitution|Propyl|tri-Methylation|unspecified; atomic difference: 3C,6H|3C,6H|3C,6H|3C,6H|3C,H6) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012109957%Suspect related to Isomyristic acid (predicted molecular formula SIRIUS: C18H36O2 / BUDDY: C18H36O2) with delta m/z 56.062 (putative explanation: Diethylation, analogous to Dimethylation|Gly->Leu/Ile substitution; atomic difference: 4C,8H|4C,8H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012109958%Suspect related to Isomyristic acid (predicted molecular formula SIRIUS: C17H36N2O / BUDDY: C17H36N2O) with delta m/z 56.069 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012154483%Suspect related to Spectral Match to Isomyristic acid from NIST14 (predicted molecular formula SIRIUS: C16H32O2 / BUDDY: C16H32O2) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012154484%Suspect related to Spectral Match to Isomyristic acid from NIST14 (predicted molecular formula SIRIUS: C15H32N2O / BUDDY: C15H32N2O) with delta m/z 28.04 (putative explanation: Gln->Arg substitution; atomic difference: 1C,4H,2N,-1O) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0006220"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"CC(C)CCCCCCCCCCC(O)=O","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=YYVJAABUJYRQJO-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000262","name":"Fatty acids and conjugates","chemont_id":"CHEMONTID:0000262","description":"Aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms)."},"ancestors":["Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Lipids and lipid-like molecules","Long-chain fatty acids","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.","substituents":["Long-chain fatty acid","Methyl-branched fatty acid","Branched fatty acid","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002949","name":"Long-chain fatty acids","chemont_id":"CHEMONTID:0002949","description":"Fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:43722","annotations":["long-chain fatty acid","branched-chain saturated fatty acid"]},{"source":"LIPID MAPS","source_id":"LMFA01020007","annotations":["Branched fatty acids"]}],"predicted_chebi_terms":["methyl-branched fatty acid (CHEBI:62499)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","long-chain fatty acid (CHEBI:15904)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Branched fatty acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates"]}}