{"id":132,"npaid":"NPA000132","original_name":"Prolipyrone B","mol_formula":"C10H10O5","mol_weight":"210.1850","exact_mass":"210.0528","inchikey":"QSBSCWLRCSPNST-GQCTYLIASA-N","smiles":"C/C(=C\\C(=O)O)/C1=CC=C(C(=O)O1)CO","cluster_id":113,"node_id":107,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H10O5/c1-6(4-9(12)13)8-3-2-7(5-11)10(14)15-8/h2-4,11H,5H2,1H3,(H,12,13)/b6-4+","m_plus_h":"211.0601","m_plus_na":"233.0420","origin_reference":{"doi":"10.1002/hlca.201200195","pmid":null,"authors":"Liu, Dong; Li, Xiao-Ming; Li, Chun-Shun; Wang, Bin-Gui","title":"Sesterterpenes and 2H-pyran-2-ones (=α-pyrones) from the mangrove-derived endophytic fungus Fusarium proliferatum MA-84","journal":"Helvetica Chimica Acta","year":2013,"volume":"96","issue":"3","pages":"437-444"},"origin_organism":{"id":123,"type":"Fungus","genus":"Fusarium","species":"proliferatum MA-84","taxon":{"id":927,"name":"Fusarium","rank":"genus","taxon_db":"mycobank","external_id":"8284","ncbi_id":5506,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":921,"name":"Nectriaceae","rank":"family","taxon_db":"mycobank","external_id":"81059","ncbi_id":110618}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/hlca.201200195","structure_smiles":"C/C(=C\\C(=O)O)/C1=CC=C(C(=O)O1)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002191"},{"external_db_name":"npmrd","external_db_code":"NP0215310"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},"smiles":"C\\C(=C/C(O)=O)C1=CC=C(CO)C(=O)O1","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=QSBSCWLRCSPNST-GQCTYLIASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},"ancestors":["Alcohols and polyols","Aromatic alcohols","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Primary alcohols","Pyranones and derivatives","Pyrans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.","substituents":["Pyranone","Heteroaromatic compound","Lactone","Carboxylic acid derivative","Carboxylic acid","Monocarboxylic acid or derivatives","Oxacycle","Primary alcohol","Organooxygen compound","Carbonyl group","Organic oxygen compound","Organic oxide","Aromatic alcohol","Alcohol","Hydrocarbon derivative","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","aromatic alcohol (CHEBI:33854)","pyranone (CHEBI:37963)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","pyrans (CHEBI:26407)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["2-pyrone derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}