{"id":5415,"npaid":"NPA005415","original_name":"Purpactin A","mol_formula":"C23H26O7","mol_weight":"414.4540","exact_mass":"414.1679","inchikey":"NUYFKDBCHFKOBT-IBGZPJMESA-N","smiles":"CC1=CC(=C2C(=C1)COC(=O)C3=C(O2)C=CC(=C3OC)[C@H](CC(C)C)OC(=O)C)O","cluster_id":183,"node_id":171,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-18-20(22(16)27-5)23(26)28-11-15-9-13(3)10-17(25)21(15)30-18/h6-7,9-10,12,19,25H,8,11H2,1-5H3/t19-/m0/s1","m_plus_h":"415.1752","m_plus_na":"437.1571","origin_reference":{"doi":"10.7164/antibiotics.44.144","pmid":2010354,"authors":"Nishida, H; Tomoda, H; Cao, J; Okuda, S; Omura, S","title":"Purpactins, new inhibitors of acyl-CoA:cholesterol acyltransferase produced by Penicillium purpurogenum. II. Structure elucidation of purpactins A, B and C.","journal":"Journal of Antibiotics","year":1991,"volume":"44","issue":"2","pages":"144-151"},"origin_organism":{"id":1568,"type":"Fungus","genus":"Penicillium","species":"asperosporum KY1635","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.44.144","structure_smiles":"CC1=CC(=C2C(=C1)COC(=O)C3=C(O2)C=CC(=C3OC)[C@H](CC(C)C)OC(=O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129936%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212] (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 4.955 (putative explanation: ammonium to sodium adduct; atomic difference: none_adduct) [2M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004684839%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004684840%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004684841%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691895%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691896%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691897%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691898%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691899%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691900%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691901%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691902%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691903%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691904%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691905%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691906%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000845212%NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methy%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129944%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based: Match] (predicted molecular formula SIRIUS: unknown / BUDDY: C20H21NO9) with delta m/z 4.955 (putative explanation: ammonium to sodium adduct; atomic difference: none_adduct) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129945%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based: Match] (predicted molecular formula SIRIUS: unknown / BUDDY: C25H30O7) 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+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721108%NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721109%NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721110%NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based: Match]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722674%NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722675%NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722676%NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based: Match]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969733%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212] (predicted molecular formula: unknown) with delta m/z 4.955 (putative explanation: ammonium to sodium adduct; atomic difference: none_adduct)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969734%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212] (predicted molecular formula: C14H24N2O7) with delta m/z -82.005 (putative explanation: nan (reverse)|nan (reverse); atomic difference: -2C,-3N,-1O|-4C,-2H,-2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969735%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212] (predicted molecular formula: C21H31NO7) with delta m/z -4.955 (putative explanation: ammonium to sodium adduct (reverse); atomic difference: -none_adduct)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969736%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212] (predicted molecular formula: C23H28N3O6) with delta m/z 23.075 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969737%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212] (predicted molecular formula: C22H25N2O8P) with delta m/z 61.977 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969738%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212] (predicted molecular formula: C26H26O9) with delta m/z 67.99 (putative explanation: unspecified; atomic difference: 3C,2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969739%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212] (predicted molecular formula: C24H26N2O13) with delta m/z 135.976 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969740%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based: Match] (predicted molecular formula: unknown) with delta m/z -77.05 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969741%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based: Match] (predicted molecular formula: unknown) with delta m/z 4.955 (putative explanation: ammonium to sodium adduct; atomic difference: none_adduct)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969742%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based: Match] (predicted molecular formula: unknown) 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":"CCMSLIB00004684838%3%purpactin&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129937%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212] (predicted molecular formula SIRIUS: C14H24N2O7 / BUDDY: C15H20N6O3) with delta m/z -82.005 (putative explanation: nan (reverse)|nan (reverse); atomic difference: -2C,-3N,-1O|-4C,-2H,-2O) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129938%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212] (predicted molecular formula SIRIUS: C21H31NO7 / BUDDY: C22H27N5O3) with delta m/z -4.955 (putative explanation: ammonium to sodium adduct (reverse); atomic difference: -none_adduct) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129939%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212] (predicted molecular formula SIRIUS: C23H28N3O6 / BUDDY: C24H31N5O3) with delta m/z 23.075 (putative explanation: unspecified; atomic difference: unspecified) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129940%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212] (predicted molecular formula SIRIUS: C22H25N2O8P / BUDDY: C22H20N8O3S) with delta m/z 61.977 (putative explanation: unspecified; atomic difference: unspecified) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129941%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212] (predicted molecular formula SIRIUS: C26H26O9 / BUDDY: C26H26O9) with delta m/z 67.99 (putative explanation: unspecified; atomic difference: 3C,2O) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129942%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based on: CCMSLIB00000845212] (predicted molecular formula SIRIUS: C24H26N2O13 / BUDDY: C28H26N2O8S) with delta m/z 135.976 (putative explanation: unspecified; atomic difference: unspecified) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129943%Suspect related to NCGC00180659-03![1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate [IIN-based: Match] (predicted molecular formula SIRIUS: unknown / BUDDY: C13H23NO7S) with delta m/z -77.05 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0008983"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=NUYFKDBCHFKOBT-IBGZPJMESA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"COC1=C(C=CC2=C1C(=O)OCC1=CC(C)=CC(O)=C1O2)[C@H](CC(C)C)OC(C)=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=NUYFKDBCHFKOBT-IBGZPJMESA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000254","name":"Ethers","chemont_id":"CHEMONTID:0000254","description":"Compounds bearing an ether group with the formula Compounds ROR (R not H)."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Diarylethers","Dicarboxylic acids and derivatives","Ethers","Hydrocarbon derivatives","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.","substituents":["Diaryl ether","Anisole","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Benzenoid","Dicarboxylic acid or derivatives","Carboxylic acid ester","Lactone","Carboxylic acid derivative","Oxacycle","Organoheterocyclic compound","Carbonyl group","Organic oxide","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002463","name":"Diarylethers","chemont_id":"CHEMONTID:0002463","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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":"Aromatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:65444","annotations":["aromatic ether","phenols","acetate ester","lactone","dibenzodioxocine"]}],"predicted_chebi_terms":["methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","dicarboxylic acid (CHEBI:35692)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Fungal DPEs"],"pathway_results":["Polyketides"],"superclass_results":["Diphenyl ethers (DPEs)"]}}