{"id":9747,"npaid":"NPA009747","original_name":"Xyloallenolide B","mol_formula":"C23H24O3","mol_weight":"348.4420","exact_mass":"348.1725","inchikey":"UXMKTBMXHHRKAM-UHFFFAOYSA-N","smiles":"CC(=C)C1CC2=C(O1)C=CC(=C2)COCC3=CC=C(C=C3)OCC=C=C","cluster_id":4002,"node_id":2984,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H24O3/c1-4-5-12-25-21-9-6-18(7-10-21)15-24-16-19-8-11-22-20(13-19)14-23(26-22)17(2)3/h5-11,13,23H,1-2,12,14-16H2,3H3","m_plus_h":"349.1798","m_plus_na":"371.1617","origin_reference":{"doi":"10.1021/np070602x","pmid":18500842,"authors":"Xu, Fang; Zhang, Yi; Wang, Jiajun; Pang, Jiyan; Huang, Caihuan; Wu, Xiongyu; She, Zhigang; Vrijmoed; Jones, E. B. Gareth; Lin, Yongcheng","title":"Benzofuran derivatives from the mangrove endophytic fungus Xylaria sp. (#2508)","journal":"Journal of Natural Products","year":2008,"volume":"71","issue":"7","pages":"1251-1253"},"origin_organism":{"id":2407,"type":"Fungus","genus":"Xylaria","species":"sp. (#2508)","taxon":{"id":1016,"name":"Xylaria","rank":"genus","taxon_db":"mycobank","external_id":"5832","ncbi_id":37991,"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":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":1005,"name":"Xylariaceae","rank":"family","taxon_db":"mycobank","external_id":"81528","ncbi_id":37990}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np070602x","structure_smiles":"CC(=C)C1CC2=C(O1)C=CC(=C2)COCC3=CC=C(C=C3)OCC=C=C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007766"}],"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":"CC(=C)C1CC2=C(O1)C=CC(COCC1=CC=C(OCC=C=C)C=C1)=C2","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=UXMKTBMXHHRKAM-UHFFFAOYSA-N","subclass":null,"ancestors":["Alkyl aryl ethers","Benzene and substituted derivatives","Benzenoids","Benzylethers","Chemical entities","Coumarans","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenoxy compounds"],"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","Benzylether","Phenoxy compound","Phenol ether","Alkyl aryl ether","Benzenoid","Monocyclic benzene moiety","Oxacycle","Ether","Dialkyl ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen 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/C0002542","name":"Benzylethers","chemont_id":"CHEMONTID:0002542","description":"Aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002341","name":"Phenol ethers","chemont_id":"CHEMONTID:0002341","description":"Aromatic compounds containing an ether group substituted with a benzene 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/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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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":["benzyl ether (CHEBI:59859)","benzenes (CHEBI:22712)","aromatic ether (CHEBI:35618)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","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)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}