{"id":19755,"npaid":"NPA019755","original_name":"Subpsoromic acid","mol_formula":"C17H12O8","mol_weight":"344.2750","exact_mass":"344.0532","inchikey":"SYHVWKKTKCTSSQ-UHFFFAOYSA-N","smiles":"CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3)OC)C(=O)O)C=O)O","cluster_id":10,"node_id":10,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H12O8/c1-7-3-11(19)10(6-18)15-13(7)17(22)24-12-5-8(23-2)4-9(16(20)21)14(12)25-15/h3-6,19H,1-2H3,(H,20,21)","m_plus_h":"345.0605","m_plus_na":"367.0424","origin_reference":{"doi":"10.1071/ch00113","pmid":null,"authors":"Elix, John A.; Wardlaw, Judith H.; Kalb, Klaus","title":"Subpsoromic acid, a new depsidone from the lichen Ocellularia praestans","journal":"Australian Journal of Chemistry","year":2000,"volume":"53","issue":"9","pages":"813-814"},"origin_organism":{"id":5575,"type":"Fungus","genus":"Ocellularia","species":"praestans","taxon":{"id":838,"name":"Ocellularia","rank":"genus","taxon_db":"mycobank","external_id":"3543","ncbi_id":185313,"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":787,"name":"Lecanoromycetes","rank":"class","taxon_db":"mycobank","external_id":"501486","ncbi_id":147547},{"id":835,"name":"Ostropales","rank":"order","taxon_db":"mycobank","external_id":"90490","ncbi_id":38074},{"id":836,"name":"Graphidaceae","rank":"family","taxon_db":"mycobank","external_id":"80816","ncbi_id":71598}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1071/ch00113","structure_smiles":"CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3)OC)C(=O)O)C=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0269540"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001645","name":"Depsides and depsidones","chemont_id":"CHEMONTID:0001645","description":"Polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone)."},"smiles":"COC1=CC(C(O)=O)=C2OC3=C(C(C)=CC(O)=C3C=O)C(=O)OC2=C1","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=SYHVWKKTKCTSSQ-UHFFFAOYSA-N","subclass":null,"ancestors":["1,4-dioxepines","1-hydroxy-2-unsubstituted benzenoids","Aldehydes","Alkyl aryl ethers","Anisoles","Aryl-aldehydes","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Depsides and depsidones","Diarylethers","Dicarboxylic acids and derivatives","Dioxepines","Ethers","Hydrocarbon derivatives","Lactones","M-methoxybenzoic acids and derivatives","Methoxybenzoic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phenylpropanoids and polyketides","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).","substituents":["Depsidone","Diaryl ether","M-methoxybenzoic acid or derivatives","Anisole","Phenol ether","1-hydroxy-2-unsubstituted benzenoid","1,4-dioxepine","Alkyl aryl ether","Dioxepine","Aryl-aldehyde","Phenol","Benzenoid","Vinylogous acid","Lactone","Carboxylic acid ester","Ether","Organoheterocyclic compound","Oxacycle","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Hydrocarbon derivative","Organic oxide","Aldehyde","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001645","name":"Depsides and depsidones","chemont_id":"CHEMONTID:0001645","description":"Polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002347","name":"M-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002347","description":"Benzoic acids  in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group."},{"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."},{"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/C0003213","name":"Aryl-aldehydes","chemont_id":"CHEMONTID:0003213","description":"Compounds containing an aldehyde group directly attached to an aromatic ring."},{"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/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/C0002942","name":"1,4-dioxepines","chemont_id":"CHEMONTID:0002942","description":"Dioxepines with the two ring oxygen atoms at position 1 and 4, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methoxybenzoic acid (CHEBI:25238)","aromatic ether (CHEBI:35618)","methoxybenzene (CHEBI:51683)","arenecarbaldehyde (CHEBI:33855)","phenols (CHEBI:33853)","oxacycle (CHEBI:38104)","enone (CHEBI:51689)","enol (CHEBI:33823)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","aldehyde (CHEBI:17478)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Depsides and depsidones (PK1308)"]},"npclassifier":{"isglycoside":false,"class_results":["Depsides and depsidones"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}