{"id":11414,"npaid":"NPA011414","original_name":"Lobarin","mol_formula":"C25H30O9","mol_weight":"474.5060","exact_mass":"474.1890","inchikey":"BWRBGHBJBQFFAW-UHFFFAOYSA-N","smiles":"CCCCCC1=C(C(=CC(=C1OC2=C3C(=CC(=C2)OC)C(OC3=O)(CCCC)O)O)O)C(=O)O","cluster_id":4409,"node_id":3239,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H30O9/c1-4-6-8-9-15-20(23(28)29)17(26)13-18(27)22(15)33-19-12-14(32-3)11-16-21(19)24(30)34-25(16,31)10-7-5-2/h11-13,26-27,31H,4-10H2,1-3H3,(H,28,29)","m_plus_h":"475.1963","m_plus_na":"497.1782","origin_reference":{"doi":"10.1016/j.fitote.2012.09.025","pmid":23041521,"authors":"Ismed, Friardi; Lohézic-Le Dévéhat, Françoise; Delalande, Olivier; Sinbandhit, Sourisak; Bakhtiar, Amri; Boustie, Joël","title":"Lobarin from the Sumatran lichen, Stereocaulon halei","journal":"Fitoterapia","year":2012,"volume":"83","issue":"8","pages":"1693-1698"},"origin_organism":{"id":4289,"type":"Fungus","genus":"Stereocaulon","species":"halei","taxon":{"id":825,"name":"Stereocaulon","rank":"genus","taxon_db":"mycobank","external_id":"5218","ncbi_id":50938,"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":791,"name":"Lecanorales","rank":"order","taxon_db":"mycobank","external_id":"90480","ncbi_id":5197},{"id":823,"name":"Stereocaulaceae","rank":"family","taxon_db":"mycobank","external_id":"81425","ncbi_id":50937}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.fitote.2012.09.025","structure_smiles":"CCCCCC1=C(C(=CC(=C1OC2=C3C(=CC(=C2)OC)C(OC3=O)(CCCC)O)O)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005719596%Lobariolcarboxylic 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(Lobarin)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005719594%Lobariolcarboxylic acid (Lobarin)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005719595%Lobariolcarboxylic acid (Lobarin)%3"},{"external_db_name":"npmrd","external_db_code":"NP0011152"}],"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":"CCCCCC1=C(C(O)=O)C(O)=CC(O)=C1OC1=C2C(=O)OC(O)(CCCC)C2=CC(OC)=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 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group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzofurans (CHEBI:35259)","hydroxybenzoic acid (CHEBI:24676)","2-benzofurans (CHEBI:38831)","benzoic acids (CHEBI:22723)","methoxybenzene (CHEBI:51683)","resorcinols (CHEBI:33572)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol (CHEBI:33823)","hemiacetal (CHEBI:5653)","carboxylic ester (CHEBI:33308)","lactone (CHEBI:25000)","carboxylic acid (CHEBI:33575)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","isobenzofuranone (CHEBI:55372)","benzenediols (CHEBI:33570)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["Depsides and depsidones"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}