{"id":3983,"npaid":"NPA003983","original_name":"Lagunapyrone B","mol_formula":"C34H52O5","mol_weight":"540.7850","exact_mass":"540.3815","inchikey":"OTNYCNDIGKWKTO-KOJVWQQKSA-N","smiles":"CCCC1=CC=C(OC1=O)[C@H](C)[C@@H](/C(=C/C/C=C(\\C)/C/C(=C/C(=C/C[C@H]([C@@H](C)[C@@H](/C(=C/C)/C)O)O)/C)/C)/C)O","cluster_id":2124,"node_id":1696,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H52O5/c1-10-13-29-17-19-31(39-34(29)38)28(9)33(37)26(7)15-12-14-22(3)20-24(5)21-23(4)16-18-30(35)27(8)32(36)25(6)11-2/h11,14-17,19,21,27-28,30,32-33,35-37H,10,12-13,18,20H2,1-9H3/b22-14+,23-16+,24-21+,25-11+,26-15+/t27-,28+,30-,32-,33-/m1/s1","m_plus_h":"541.3888","m_plus_na":"563.3707","origin_reference":{"doi":"10.1016/0040-4039(96)00014-7","pmid":null,"authors":"Lindel, Thomas; Jensen, Paul R.; Fenical, William","title":"Lagunapyrones A-C: Cytotoxic acetogenins of a new skeletal class from a marine sediment bacterium","journal":"Tetrahedron Letters","year":1996,"volume":"37","issue":"9","pages":"1327-1330"},"origin_organism":{"id":36,"type":"Bacterium","genus":"Actinomyces","species":"sp.","taxon":{"id":245,"name":"Actinomyces","rank":"genus","taxon_db":"lpsn","external_id":"515038","ncbi_id":1654,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":243,"name":"Actinomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":2037},{"id":244,"name":"Actinomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2049}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0040-4039(96)00014-7","structure_smiles":"CCCC1=CC=C(OC1=O)[C@H](C)[C@@H](/C(=C/C/C=C(\\C)/C/C(=C/C(=C/C[C@H]([C@@H](C)[C@@H](/C(=C/C)/C)O)O)/C)/C)/C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001647"},{"external_db_name":"npmrd","external_db_code":"NP0210362"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CCCC1=CC=C(OC1=O)[C@H](C)[C@H](O)C(\\C)=C\\C\\C=C(/C)C\\C(C)=C\\C(\\C)=C\\C[C@@H](O)[C@@H](C)[C@H](O)C(\\C)=C\\C","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=OTNYCNDIGKWKTO-KOJVWQQKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"ancestors":["Alcohols and polyols","Chemical entities","Diterpene lactones","Diterpenoids","Fatty Acyls","Fatty alcohols","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Long-chain fatty alcohols","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Polyols","Prenol lipids","Pyranones and derivatives","Pyrans","Secondary alcohols","Terpene lactones"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.","substituents":["Diterpene lactone","Diterpenoid","Long chain fatty alcohol","Fatty alcohol","Pyranone","Fatty acyl","Pyran","Heteroaromatic compound","Secondary alcohol","Lactone","Organoheterocyclic compound","Polyol","Oxacycle","Alcohol","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001538","name":"Diterpene lactones","chemont_id":"CHEMONTID:0001538","description":"Diterpenoids containing a lactone moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002951","name":"Long-chain fatty alcohols","chemont_id":"CHEMONTID:0002951","description":"Fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms."},{"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."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["diterpenoid (CHEBI:23849)","long-chain fatty alcohol (CHEBI:17135)","pyranone (CHEBI:37963)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpene lactone (CHEBI:49193)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organooxygen compound (CHEBI:36963)","aliphatic alcohol (CHEBI:2571)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","terpene lactone (CHEBI:37668)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Fatty alcohols (FA05)","Prenol Lipids (PR)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}