{"id":13085,"npaid":"NPA013085","original_name":"Aphthosin","mol_formula":"C34H30O13","mol_weight":"646.6010","exact_mass":"646.1686","inchikey":"VIOAANSIBLJPLO-UHFFFAOYSA-N","smiles":"CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)OC4=CC(=C(C(=C4)C)C(=O)OC)O)O)O)O)OC","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H30O13/c1-15-7-19(43-5)11-23(35)28(15)32(40)46-21-9-17(3)30(25(37)13-21)34(42)47-22-10-18(4)29(26(38)14-22)33(41)45-20-8-16(2)27(24(36)12-20)31(39)44-6/h7-14,35-38H,1-6H3","m_plus_h":"647.1759","m_plus_na":"669.1578","origin_reference":{"doi":"10.1016/s0031-9422(00)85785-4","pmid":null,"authors":"Bachelor, F.W.; King, G.G.","title":"Chemical constituents of lichens: aphthosin, a homologue of peltigerin","journal":"Phytochemistry","year":1970,"volume":"9","issue":"12","pages":"2587-2589"},"origin_organism":{"id":4580,"type":"Fungus","genus":"Peltigera","species":"aphthosa Willd","taxon":{"id":869,"name":"Peltigera","rank":"genus","taxon_db":"mycobank","external_id":"3794","ncbi_id":48861,"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":859,"name":"Peltigerales","rank":"order","taxon_db":"mycobank","external_id":"90492","ncbi_id":388450},{"id":868,"name":"Peltigeraceae","rank":"family","taxon_db":"mycobank","external_id":"81118","ncbi_id":48860}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0031-9422(00)85785-4","structure_smiles":"CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)OC4=CC(=C(C(=C4)C)C(=O)OC)O)O)O)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0319073"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001645","name":"Depsides and depsidones","chemont_id":"CHEMONTID:0001645","description":"Polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone)."},"smiles":"COC(=O)C1=C(O)C=C(OC(=O)C2=C(O)C=C(OC(=O)C3=C(O)C=C(OC(=O)C4=C(O)C=C(OC)C=C4C)C=C3C)C=C2C)C=C1C","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=VIOAANSIBLJPLO-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cresols","Depsides and depsidones","Ethers","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Meta cresols","Methoxybenzenes","Methoxybenzoic acids and derivatives","Methoxyphenols","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","P-methoxybenzoic acids and derivatives","Phenol esters","Phenol ethers","Phenols","Phenoxy compounds","Phenylpropanoids and polyketides","Salicylic acid and derivatives","Tetracarboxylic acids and derivatives","Toluenes","Vinylogous acids","o-Hydroxybenzoic acid esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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