{"id":1188,"npaid":"NPA001188","original_name":"Maculalactone F","mol_formula":"C34H28O4","mol_weight":"500.5940","exact_mass":"500.1988","inchikey":"ZHAMDNLRQOFZPU-SJZCYFJVSA-N","smiles":"C1[C@@H]([C@@]2(C(=C(C(=O)O2)CC3=CC=CC=C3)[C@@](C1=O)(C4=CC=CC=C4)O)CC5=CC=CC=C5)C6=CC=CC=C6","cluster_id":799,"node_id":693,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H28O4/c35-30-22-29(26-17-9-3-10-18-26)33(23-25-15-7-2-8-16-25)31(34(30,37)27-19-11-4-12-20-27)28(32(36)38-33)21-24-13-5-1-6-14-24/h1-20,29,37H,21-23H2/t29-,33-,34+/m1/s1","m_plus_h":"501.2061","m_plus_na":"523.1880","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@@]2(C(=C(C(=O)O2)CC3=CC=CC=C3)[C@@](C1=O)(C4=CC=CC=C4)O)CC5=CC=CC=C5)C6=CC=CC=C6","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023679"}],"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":"O[C@@]1(C2=C(CC3=CC=CC=C3)C(=O)O[C@]2(CC2=CC=CC=C2)[C@H](CC1=O)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=ZHAMDNLRQOFZPU-SJZCYFJVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002651","name":"Linear diarylheptanoids","chemont_id":"CHEMONTID:0002651","description":"Diarylheptanoids with an open heptane chain. 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Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"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/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"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/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/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/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":["benzofurans (CHEBI:35259)","butenolide (CHEBI:50523)","benzenes (CHEBI:22712)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","tertiary alcohol (CHEBI:26878)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","cyclic ketone (CHEBI:3992)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diarylheptanoid (CHEBI:78802)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","furans (CHEBI:24129)","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)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}