{"id":3955,"npaid":"NPA003955","original_name":"Terrestrin E","mol_formula":"C42H30O11","mol_weight":"710.6910","exact_mass":"710.1788","inchikey":"ZJFAIHIWRLRNID-UHFFFAOYSA-N","smiles":"C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C3=C2OC4=CC(=C(C=C43)O)O)OC(=O)CC5=CC=CC=C5)OC(=O)CC6=CC=CC=C6)C7=CC(=C(C=C7)O)O","cluster_id":24,"node_id":23,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C42H30O11/c43-29-17-16-27(21-30(29)44)37-39(51-34(47)18-24-10-4-1-5-11-24)41-38(28-22-31(45)32(46)23-33(28)50-41)42(53-36(49)20-26-14-8-3-9-15-26)40(37)52-35(48)19-25-12-6-2-7-13-25/h1-17,21-23,43-46H,18-20H2","m_plus_h":"711.1861","m_plus_na":"733.1680","origin_reference":{"doi":"10.1016/j.phytochem.2005.03.008","pmid":15896375,"authors":"Radulovic, Niko; Dang, Ngoc Quang; Hashimoto, Toshihiro; Nukada, Makiko; Asakawa, Yoshinori","title":"Terrestrins A-G: p-Terphenyl derivatives from the inedible mushroom Thelephora terrestris","journal":"Phytochemistry","year":2005,"volume":"66","issue":"9","pages":"1052-1059"},"origin_organism":{"id":2307,"type":"Fungus","genus":"Thelephora","species":"terrestris","taxon":{"id":1611,"name":"Thelephora","rank":"genus","taxon_db":"mycobank","external_id":"18640","ncbi_id":56489,"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":1603,"name":"Thelephorales","rank":"order","taxon_db":"mycobank","external_id":"90575","ncbi_id":56487},{"id":1609,"name":"Thelephoraceae","rank":"family","taxon_db":"mycobank","external_id":"81463","ncbi_id":56488}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2005.03.008","structure_smiles":"C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C3=C2OC4=CC(=C(C=C43)O)O)OC(=O)CC5=CC=CC=C5)OC(=O)CC6=CC=CC=C6)C7=CC(=C(C=C7)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005859"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"smiles":"OC1=C(O)C=C(C=C1)C1=C(OC(=O)CC2=CC=CC=C2)C2=C(C3=CC(O)=C(O)C=C3O2)C(OC(=O)CC2=CC=CC=C2)=C1OC(=O)CC1=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=ZJFAIHIWRLRNID-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002584","name":"Phenylbenzofurans","chemont_id":"CHEMONTID:0002584","description":"Organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. 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Benzofuran is a bicyclic compound containing a benzene fused to a furan."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000015","name":"Dibenzofurans","chemont_id":"CHEMONTID:0000015","description":"Compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002319","name":"Phenol esters","chemont_id":"CHEMONTID:0002319","description":"Aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000135","name":"Catechols","chemont_id":"CHEMONTID:0000135","description":"Compounds containing a 1,2-benzenediol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/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/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dibenzofurans (CHEBI:38922)","benzoate ester (CHEBI:36054)","phenols (CHEBI:33853)","carbonyl compound (CHEBI:36586)","catechols (CHEBI:33566)","benzenes (CHEBI:22712)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzofurans (CHEBI:35259)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","benzenediols (CHEBI:33570)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["p-Terphenyls"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Terphenyls"]}}