{"id":1527,"npaid":"NPA001527","original_name":"6‐demethylvermistatin","mol_formula":"C17H14O6","mol_weight":"314.2930","exact_mass":"314.0790","inchikey":"NVHLCBWXUVVGMN-ONEGZZNKSA-N","smiles":"C/C=C/C1=CC(=O)C(=CO1)C2C3=C(C=C(C=C3C(=O)O2)O)OC","cluster_id":429,"node_id":387,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H14O6/c1-3-4-10-7-13(19)12(8-22-10)16-15-11(17(20)23-16)5-9(18)6-14(15)21-2/h3-8,16,18H,1-2H3/b4-3+","m_plus_h":"315.0863","m_plus_na":"337.0682","origin_reference":{"doi":"10.1002/mrc.2216","pmid":18338749,"authors":"Xia, Xue-kui; liu, Fan; She, Zhi-gang; Yang, Li-guo; Li, Meng-feng; Vrijmoed, L. L. P.; Lin, Yong-cheng","title":"1H and13C NMR assignments for 6-demethylvermistatin and two penicillide derivatives from the mangrove fungus Guignardia sp. (No. 4382) from the South China Sea","journal":"Magnetic Resonance in Chemistry","year":2008,"volume":"46","issue":"7","pages":"693-696"},"origin_organism":{"id":1116,"type":"Fungus","genus":"Guignardia","species":"sp. (No. 4382)","taxon":{"id":754,"name":"Guignardia","rank":"genus","taxon_db":"mycobank","external_id":"2147","ncbi_id":55180,"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":"10.1002/mrc.2216","structure_smiles":"C/C=C/C1=CC(=O)C(=CO1)C2C3=C(C=C(C=C3C(=O)O2)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007658"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"smiles":"COc1cc(O)cc2C(=O)OC(c12)c1coc(\\C=C\\C)cc1=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=NVHLCBWXUVVGMN-ONEGZZNKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001578","name":"Benzofuranones","chemont_id":"CHEMONTID:0001578","description":"Organic compounds containing a benzene ring fused to a furanone."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzenoids","Benzofuranones","Benzofurans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Isobenzofuranones","Isocoumarans","Ketones","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phthalides","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 benzofuranones. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["2-benzofurans (CHEBI:38831)","methoxybenzene (CHEBI:51683)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzofurans (CHEBI:35259)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","isobenzofuranone (CHEBI:55372)","benzenoid aromatic compound (CHEBI:33836)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["Phthalide derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}