{"id":13371,"npaid":"NPA013371","original_name":"Aurovertin E","mol_formula":"C23H30O7","mol_weight":"418.4860","exact_mass":"418.1992","inchikey":"ZPRKRBDMVCYLBR-XEANALEWSA-N","smiles":"CC[C@@H]1O[C@@]2(C)[C@@H](O)[C@H](C=CC=CC=CC3=C(C)C(OC)=CC(=O)O3)O[C@]1(C)[C@H]2O","cluster_id":606,"node_id":539,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H30O7/c1-6-18-22(3)21(26)23(4,30-18)20(25)16(29-22)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/t16-,18-,20-,21+,22-,23-/m0/s1","m_plus_h":"419.2065","m_plus_na":"441.1884","origin_reference":{"doi":"10.1038/ja.2005.53","pmid":16156519,"authors":"Wang, Fei; Luo, Du-Qiang; Liu, Ji-Kai","title":"Aurovertin E, a new polyene pyrone from the basidiomycete Albatrellus confluens","journal":"Journal of Antibiotics","year":2005,"volume":"58","issue":"6","pages":"412-415"},"origin_organism":{"id":1160,"type":"Fungus","genus":"Albatrellus","species":"confluens","taxon":{"id":1490,"name":"Albatrellus","rank":"genus","taxon_db":"mycobank","external_id":"17035","ncbi_id":68750,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1489,"name":"Albatrellaceae","rank":"family","taxon_db":"mycobank","external_id":"80437","ncbi_id":68749}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2005.53","structure_smiles":"CC[C@@H]1O[C@@]2(C)[C@@H](O)[C@H](C=CC=CC=CC3=C(C)C(OC)=CC(=O)O3)O[C@]1(C)[C@H]2O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002200"},{"external_db_name":"npmrd","external_db_code":"NP0006023"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"CCC1OC2(C)C(O)C1(C)OC(C=CC=CC=CC1=C(C)C(OC)=CC(=O)O1)C2O","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=ZPRKRBDMVCYLBR-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["1,4-dioxepanes","Alcohols and polyols","Alkyl aryl ethers","C-glycosyl compounds","Carbohydrates and carbohydrate conjugates","Chemical entities","Dialkyl ethers","Dioxepanes","Ethers","Glycosyl compounds","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Oxolanes","Pyranones and derivatives","Pyrans","Secondary alcohols","Vinylogous esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.","substituents":["C-glycosyl compound","1,4-dioxepane","Alkyl aryl ether","Dioxepane","Pyranone","Monosaccharide","Oxane","Pyran","Heteroaromatic compound","Vinylogous ester","Oxolane","Lactone","Secondary alcohol","Organoheterocyclic compound","Ether","Oxacycle","Dialkyl ether","Organic oxide","Alcohol","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002204","name":"C-glycosyl compounds","chemont_id":"CHEMONTID:0002204","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002105","name":"Glycosyl compounds","chemont_id":"CHEMONTID:0002105","description":"Carbohydrate derivatives in which a sugar group is bonded through its anomeric carbon to another group via a C-, S-,N-,O-, or Se- glycosidic bond."}],"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/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/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"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/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)","oxacycle (CHEBI:38104)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","oxolanes (CHEBI:26912)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","C-glycosyl compound (CHEBI:20857)","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)","organic acid (CHEBI:64709)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","glycoside (CHEBI:24400)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Linear polyenes"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}