{"id":9345,"npaid":"NPA009345","original_name":"Asteltoxin D","mol_formula":"C22H28O8","mol_weight":"420.4580","exact_mass":"420.1784","inchikey":"AVOLRKQPXXFPLF-WMBDBGTCSA-N","smiles":"C[C@@H]1[C@]([C@]2([C@@H]3[C@@H]([C@@H]([C@H](O3)/C=C/C=C/C4=C(C(=CC(=O)O4)OC)C)O)O[C@H]2O1)C)(C)O","cluster_id":606,"node_id":539,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H28O8/c1-11-13(28-16(23)10-15(11)26-5)8-6-7-9-14-17(24)18-19(29-14)21(3)20(30-18)27-12(2)22(21,4)25/h6-10,12,14,17-20,24-25H,1-5H3/b8-6+,9-7+/t12-,14-,17-,18-,19+,20-,21+,22+/m1/s1","m_plus_h":"421.1857","m_plus_na":"443.1676","origin_reference":{"doi":"10.1021/np500676j","pmid":26120875,"authors":"Adachi, Hayamitsu; Doi, Hiroyasu; Kasahara, Yuichi; Sawa, Ryuichi; Nakajima, Kaori; Kubota, Yumiko; Hosokawa, Nobuo; Tateishi, Ken; Nomoto, Akio","title":"Asteltoxins from the Entomopathogenic Fungus Pochonia bulbillosa 8-H-28","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"7","pages":"1730-1734"},"origin_organism":{"id":3843,"type":"Fungus","genus":"Pochonia","species":"bulbillosa 8-H-28","taxon":{"id":950,"name":"Pochonia","rank":"genus","taxon_db":"mycobank","external_id":"9479","ncbi_id":243023,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":938,"name":"Clavicipitaceae","rank":"family","taxon_db":"mycobank","external_id":"82061","ncbi_id":34397}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np500676j","structure_smiles":"C[C@@H]1[C@]([C@]2([C@@H]3[C@@H]([C@@H]([C@H](O3)/C=C/C=C/C4=C(C(=CC(=O)O4)OC)C)O)O[C@H]2O1)C)(C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014364"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001816","name":"Furofurans","chemont_id":"CHEMONTID:0001816","description":"Organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"smiles":"[H]\\C(\\C(\\[H])=C(/[H])[C@@]1([H])O[C@@]2([H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C)[C@](C)(O)[C@@]23C)[C@]1([H])O)=C(\\[H])C1=C(C)C(OC)=CC(=O)O1","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=AVOLRKQPXXFPLF-WMBDBGTCSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Alkyl aryl ethers","Carbohydrates and carbohydrate conjugates","Chemical entities","Dialkyl ethers","Ethers","Furofurans","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Pyranones and derivatives","Pyrans","Secondary alcohols","Tertiary alcohols","Tetrahydrofurans","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 furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.","substituents":["Furofuran","Pyranone","Alkyl aryl ether","Pyran","Monosaccharide","Heteroaromatic compound","Vinylogous ester","Tetrahydrofuran","Tertiary alcohol","Secondary alcohol","Lactone","Oxacycle","Ether","Dialkyl ether","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001816","name":"Furofurans","chemont_id":"CHEMONTID:0001816","description":"Organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"intermediate_nodes":[],"alternative_parents":[{"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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"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/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/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/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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' 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":["pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","monosaccharide (CHEBI:35381)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","oxolanes (CHEBI:26912)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","furofuran (CHEBI:47790)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Linear polyenes"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}