{"id":1335,"npaid":"NPA001335","original_name":"Aspertetranone D","mol_formula":"C22H28O9","mol_weight":"436.4570","exact_mass":"436.1733","inchikey":"MQTIJAPMGXVCSM-BLVHWQIQSA-N","smiles":"C[C@@H]1[C@H]2[C@H](C3=C(C(=C(OC3=O)C)C)O[C@@]2([C@@H]([C@]4([C@]1(CC(=O)C(C4=O)(C)C)O)O)O)C)O","cluster_id":884,"node_id":765,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H28O9/c1-8-10(3)30-16(25)12-14(24)13-9(2)21(28)7-11(23)19(4,5)17(26)22(21,29)18(27)20(13,6)31-15(8)12/h9,13-14,18,24,27-29H,7H2,1-6H3/t9-,13+,14+,18+,20+,21-,22-/m1/s1","m_plus_h":"437.1806","m_plus_na":"459.1625","origin_reference":{"doi":"10.1021/acs.jnatprod.5b00487","pmid":26378981,"authors":"Wang, Yuezhou; Qi, Shuang; Zhan, Ying; Zhang, Nanwen; Wu, An-An; Gui, Fu; Guo, Kai; Yang, Yanru; Cao, Shugeng; Hu, Zhiyu; Zheng, Zhonghui; Song, Siyang; Xu, Qingyan; Shen, Yuemao; Deng, Xianming","title":"Aspertetranones A-D, Putative Meroterpenoids from the Marine Algal-Associated Fungus Aspergillus sp. ZL0-1b14","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"10","pages":"2405-2410"},"origin_organism":{"id":1001,"type":"Fungus","genus":"Aspergillus","species":"sp. ZL0-1b14","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.5b00487","structure_smiles":"C[C@@H]1[C@H]2[C@H](C3=C(C(=C(OC3=O)C)C)O[C@@]2([C@@H]([C@]4([C@]1(CC(=O)C(C4=O)(C)C)O)O)O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014741"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001640","name":"Naphthopyrans","chemont_id":"CHEMONTID:0001640","description":"Compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"smiles":"C[C@@H]1[C@H]2[C@@H](O)c3c(O[C@]2(C)[C@H](O)[C@]2(O)C(=O)C(C)(C)C(=O)C[C@@]12O)c(C)c(C)oc3=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=MQTIJAPMGXVCSM-BLVHWQIQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001641","name":"Naphthopyranones","chemont_id":"CHEMONTID:0001641","description":"Compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system."},"ancestors":["Alcohols and polyols","Alkyl aryl ethers","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Lactones","Naphthalenes","Naphthopyranones","Naphthopyrans","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Polyols","Pyranones and derivatives","Pyrans","Secondary alcohols","Tertiary alcohols","Vinylogous esters"],"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 naphthopyranones. These are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.","substituents":["Naphthopyranone","Naphthalene","Alkyl aryl ether","Pyranone","Pyran","Cyclic alcohol","Heteroaromatic compound","Vinylogous ester","Tertiary alcohol","Ketone","Lactone","Cyclic ketone","Secondary alcohol","Ether","Oxacycle","Polyol","Hydrocarbon derivative","Alcohol","Organic oxide","Carbonyl group","Organic oxygen compound","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001641","name":"Naphthopyranones","chemont_id":"CHEMONTID:0001641","description":"Compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["naphthalenes (CHEBI:25477)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","cyclic ketone (CHEBI:3992)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzochromenone (CHEBI:64986)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic heterotricyclic compound (CHEBI:26979)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}