{"id":4023,"npaid":"NPA004023","original_name":"Graphisin B","mol_formula":"C15H12O6","mol_weight":"288.2550","exact_mass":"288.0634","inchikey":"OKGOCLVCSBMRGC-UHFFFAOYSA-N","smiles":"CC1=CC2=C(C(C3=C(C=CC(=C3C(=O)O2)O)O)O)C(=C1)O","cluster_id":2142,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H12O6/c1-6-4-9(18)11-10(5-6)21-15(20)13-8(17)3-2-7(16)12(13)14(11)19/h2-5,14,16-19H,1H3","m_plus_h":"289.0707","m_plus_na":"311.0526","origin_reference":{"doi":"10.1071/ch08313","pmid":null,"authors":"Pittayakhajonwut, Pattama; Sri-Indrasutdhi, Veera; Dramae, Aibrohim; Lapanun, Sanisa; Suvannakad, Rapheephat; Tantichareon, Morakot","title":"Graphisins A and B from the lichen graphis tetralocularis","journal":"Australian Journal of Chemistry","year":2009,"volume":"62","issue":"4","pages":"389-391"},"origin_organism":{"id":2328,"type":"Fungus","genus":"Graphis","species":"tetralocularis","taxon":{"id":837,"name":"Graphis","rank":"genus","taxon_db":"mycobank","external_id":"2131","ncbi_id":71599,"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":787,"name":"Lecanoromycetes","rank":"class","taxon_db":"mycobank","external_id":"501486","ncbi_id":147547},{"id":835,"name":"Ostropales","rank":"order","taxon_db":"mycobank","external_id":"90490","ncbi_id":38074},{"id":836,"name":"Graphidaceae","rank":"family","taxon_db":"mycobank","external_id":"80816","ncbi_id":71598}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1071/ch08313","structure_smiles":"CC1=CC2=C(C(C3=C(C=CC(=C3C(=O)O2)O)O)O)C(=C1)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0287021"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001910","name":"Benzoxepines","chemont_id":"CHEMONTID:0001910","description":"Organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom)."},"smiles":"CC1=CC2=C(C(O)C3=C(O)C=CC(O)=C3C(=O)O2)C(O)=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=OKGOCLVCSBMRGC-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001988","name":"Dibenzoxepines","chemont_id":"CHEMONTID:0001988","description":"Compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Benzoxepines","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dibenzoxepines","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Polyols","Secondary alcohols","Vinylogous acids"],"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 dibenzoxepines. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxybenzoic acid (CHEBI:24676)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","dibenzooxazepine (CHEBI:53802)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","carboxylic acid (CHEBI:33575)","carbonyl compound (CHEBI:36586)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}