{"id":14538,"npaid":"NPA014538","original_name":"Palmarumycin CP3","mol_formula":"C20H14O5","mol_weight":"334.3270","exact_mass":"334.0841","inchikey":"VFYQSNKCCXLDEP-IGEHEEHSSA-N","smiles":"C1[C@H]2C3([C@@H]4[C@H](O2)C=CC(=O)C4C1=O)OC5=CC=CC6=C5C(=CC=C6)O3","cluster_id":339,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H14O5/c21-11-7-8-15-19-18(11)12(22)9-16(23-15)20(19)24-13-5-1-3-10-4-2-6-14(25-20)17(10)13/h1-8,15-16,18-19H,9H2/t15-,16+,18?,19-/m1/s1","m_plus_h":"335.0914","m_plus_na":"357.0733","origin_reference":{"doi":"10.1002/jlac.199419941107","pmid":25855820,"authors":"Krohn, Karsten; Michel, Andreas; Flörke, Ulrich; Aust, Hans-Jürgen; Draeger, Siegfried; Schulz, Barbara","title":"Biologically Active Metabolites from Fungi, 4. Palmarumycins CP1-CP4 from Coniothyrium palmarum: Isolation, Structure Elucidation, and Biological Activity","journal":"Liebigs Annalen der Chemie","year":1994,"volume":"1994","issue":"11","pages":"1093-1097"},"origin_organism":{"id":1525,"type":"Fungus","genus":"Coniothyrium","species":"palmarum","taxon":{"id":682,"name":"Coniothyrium","rank":"genus","taxon_db":"mycobank","external_id":"7765","ncbi_id":78388,"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":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":681,"name":"Leptosphaeriaceae","rank":"family","taxon_db":"mycobank","external_id":"81843","ncbi_id":34374}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/jlac.199419941107","structure_smiles":"C1[C@H]2C3([C@@H]4[C@H](O2)C=CC(=O)C4C1=O)OC5=CC=CC6=C5C(=CC=C6)O3","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014007"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},"smiles":"O=C1C[C@@H]2O[C@@H]3C=CC(=O)C1[C@@H]3C21OC2=CC=CC3=C2C(O1)=CC=C3","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=VFYQSNKCCXLDEP-IGEHEEHSSA-N","subclass":null,"ancestors":["1,3-dicarbonyl compounds","Acetals","Aldehydes","Benzenoids","Beta-diketones","Carbonyl compounds","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Ketals","Ketones","Naphthalenes","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxepanes","Oxolanes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.","substituents":["Naphthalene","Ketal","Cyclohexenone","Oxepane","1,3-diketone","1,3-dicarbonyl compound","Oxolane","Ketone","Acetal","Dialkyl ether","Ether","Oxacycle","Organoheterocyclic compound","Organic oxygen compound","Organic oxide","Organooxygen compound","Hydrocarbon derivative","Carbonyl group","Aldehyde","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001729","name":"Oxepanes","chemont_id":"CHEMONTID:0001729","description":"Compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003926","name":"Beta-diketones","chemont_id":"CHEMONTID:0003926","description":"Organic compounds containing two keto groups separated by a single carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"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/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/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxacycle (CHEBI:38104)","ketal (CHEBI:59777)","cyclohexenones (CHEBI:48953)","beta-diketone (CHEBI:67265)","oxolanes (CHEBI:26912)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","naphthalenes (CHEBI:25477)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","acetal (CHEBI:59769)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Spirodioxynaphthalenes"],"pathway_results":["Polyketides"],"superclass_results":["Naphthalenes"]}}