{"id":2989,"npaid":"NPA002989","original_name":"Maculalactone K","mol_formula":"C34H28O6","mol_weight":"532.5920","exact_mass":"532.1886","inchikey":"GFAMJDLEQYJMPF-DLMDRUJCSA-N","smiles":"C1[C@H]([C@@]23[C@@H](O[C@@]2([C@@](C(=O)O3)(CC4=CC=CC=C4)O)[C@@](C1=O)(C5=CC=CC=C5)O)C6=CC=CC=C6)C7=CC=CC=C7","cluster_id":1716,"node_id":693,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H28O6/c35-28-21-27(24-15-7-2-8-16-24)33-29(25-17-9-3-10-18-25)39-34(33,32(28,38)26-19-11-4-12-20-26)31(37,30(36)40-33)22-23-13-5-1-6-14-23/h1-20,27,29,37-38H,21-22H2/t27-,29-,31-,32-,33+,34-/m0/s1","m_plus_h":"533.1959","m_plus_na":"555.1778","origin_reference":{"doi":"10.1021/np970322p","pmid":9548830,"authors":"Lee, Sung-Chi; Brown, Geoffrey D.","title":"Tribenzylbutyrolactones and dibenzyldiphenyl-4,5,6,7- tetrahydrobenzofuranones from Kyrtuthrix maculans","journal":"Journal of Natural Products","year":1998,"volume":"61","issue":"1","pages":"29-33"},"origin_organism":{"id":915,"type":"Bacterium","genus":"Kyrtuthrix","species":"maculans","taxon":{"id":445,"name":"Kyrtuthrix","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1906669,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":444,"name":"Scytonemataceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1182}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np970322p","structure_smiles":"C1[C@H]([C@@]23[C@@H](O[C@@]2([C@@](C(=O)O3)(CC4=CC=CC=C4)O)[C@@](C1=O)(C5=CC=CC=C5)O)C6=CC=CC=C6)C7=CC=CC=C7","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023684"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002650","name":"Diarylheptanoids","chemont_id":"CHEMONTID:0002650","description":"Phenylpropanoids with a structure containing two  aromatic rings joined by a seven carbons (a 1,7-diphenylheptane skeleton) and may have various substituents."},"smiles":"[H][C@]1(O[C@@]23[C@@]1(OC(=O)[C@@]2(O)CC1=CC=CC=C1)[C@@]([H])(CC(=O)[C@@]3(O)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1","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=GFAMJDLEQYJMPF-DLMDRUJCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002651","name":"Linear diarylheptanoids","chemont_id":"CHEMONTID:0002651","description":"Diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain."},"ancestors":["1,4-dioxepanes","Acyloins","Alcohols and polyols","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Dialkyl ethers","Diarylheptanoids","Dioxepanes","Ethers","Gamma butyrolactones","Hydrocarbon derivatives","Ketones","Lactones","Linear diarylheptanoids","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxetanes","Phenylpropanoids and polyketides","Tertiary alcohols","Tetrahydrofurans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.","substituents":["Linear 1,7-diphenylheptane skeleton","1,4-dioxepane","Dioxepane","Acyloin","Monocyclic benzene moiety","Benzenoid","Gamma butyrolactone","Cyclic alcohol","Tetrahydrofuran","Tertiary alcohol","Carboxylic acid ester","Cyclic ketone","Ketone","Lactone","Oxetane","Ether","Organoheterocyclic compound","Dialkyl ether","Oxacycle","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Organic oxide","Organic oxygen compound","Carbonyl group","Alcohol","Hydrocarbon derivative","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002651","name":"Linear diarylheptanoids","chemont_id":"CHEMONTID:0002651","description":"Diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002946","name":"1,4-dioxepanes","chemont_id":"CHEMONTID:0002946","description":"Dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000070","name":"Oxetanes","chemont_id":"CHEMONTID:0000070","description":"Compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxacycle (CHEBI:38104)","gamma-lactone (CHEBI:37581)","benzenes (CHEBI:22712)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","oxolanes (CHEBI:26912)","tertiary alcohol (CHEBI:26878)","oxetanes (CHEBI:38784)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diarylheptanoid (CHEBI:78802)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Flavonoids"]}}