{"id":18678,"npaid":"NPA018678","original_name":"Botryomaman","mol_formula":"C18H24O5","mol_weight":"320.3850","exact_mass":"320.1624","inchikey":"UBYLMNDNGLUBCF-VDTGWRSZSA-N","smiles":"CCCCCC1=C2[C@@H]([C@@H](OC2=CC(=C1O)OC)C)/C=C/C(=O)O","cluster_id":6096,"node_id":4267,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H24O5/c1-4-5-6-7-13-17-12(8-9-16(19)20)11(2)23-14(17)10-15(22-3)18(13)21/h8-12,21H,4-7H2,1-3H3,(H,19,20)/b9-8+/t11-,12+/m0/s1","m_plus_h":"321.1697","m_plus_na":"343.1516","origin_reference":{"doi":"10.1248/cpb.55.1404","pmid":17827773,"authors":"Pongcharoen, Wipapan; Rukachaisirikul, Vatcharin; Phongpaichit, Souwalak; Sakayaroj, Jariya","title":"A new dihydrobenzofuran derivative from the endophytic fungus Botryosphaeria mamane PSU-M76","journal":"Chemical and Pharmaceutical Bulletin","year":2007,"volume":"55","issue":"9","pages":"1404-1405"},"origin_organism":{"id":5435,"type":"Fungus","genus":"Botryosphaeria","species":"mamane PSU-M76","taxon":{"id":750,"name":"Botryosphaeria","rank":"genus","taxon_db":"mycobank","external_id":"635","ncbi_id":45132,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":748,"name":"Botryosphaeriales","rank":"order","taxon_db":"mycobank","external_id":"501513","ncbi_id":451869},{"id":749,"name":"Botryosphaeriaceae","rank":"family","taxon_db":"mycobank","external_id":"80530","ncbi_id":45131}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/cpb.55.1404","structure_smiles":"CCCCCC1=C2[C@@H]([C@@H](OC2=CC(=C1O)OC)C)/C=C/C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007257"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004189","name":"Coumarans","chemont_id":"CHEMONTID:0004189","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring."},"smiles":"CCCCCC1=C2[C@H](\\C=C\\C(O)=O)[C@H](C)OC2=CC(OC)=C1O","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=UBYLMNDNGLUBCF-VDTGWRSZSA-N","subclass":null,"ancestors":["Alkyl aryl ethers","Anisoles","Benzenoids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Coumarans","Ethers","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","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/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 coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.","substituents":["Coumaran","Anisole","Phenol ether","Alkyl aryl ether","Phenol","Benzenoid","Carboxylic acid derivative","Carboxylic acid","Ether","Monocarboxylic acid or derivatives","Oxacycle","Organic oxide","Carbonyl group","Organooxygen compound","Hydrocarbon derivative","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004189","name":"Coumarans","chemont_id":"CHEMONTID:0004189","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring."},"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/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},{"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/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/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":[],"predicted_chebi_terms":["methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","1-benzofurans (CHEBI:38830)","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)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}