{"id":6070,"npaid":"NPA006070","original_name":"Xylerythrin","mol_formula":"C26H16O5","mol_weight":"408.4090","exact_mass":"408.0998","inchikey":"VFDVKMUPNVSMOG-UHFFFAOYSA-N","smiles":"C1=CC=C(C=C1)C2=C3C(=C(OC3=C(C(=O)C2=O)C4=CC=CC=C4)O)C5=CC=C(C=C5)O","cluster_id":2890,"node_id":2221,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H16O5/c27-18-13-11-17(12-14-18)20-22-19(15-7-3-1-4-8-15)23(28)24(29)21(25(22)31-26(20)30)16-9-5-2-6-10-16/h1-14,27,30H","m_plus_h":"409.1071","m_plus_na":"431.0890","origin_reference":{"doi":"10.1107/s0365110x66004237","pmid":6013455,"authors":"Abrahamsson, S; Innes, M","title":"Molecular structure of xylerythrin, a fungus pigment","journal":"Acta Crystallographica","year":1966,"volume":"21","issue":"6","pages":"948-956"},"origin_organism":{"id":3039,"type":"Fungus","genus":"Peniophora","species":"sanguinea","taxon":{"id":1510,"name":"Peniophora","rank":"genus","taxon_db":"mycobank","external_id":"18201","ncbi_id":40463,"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":1509,"name":"Peniophoraceae","rank":"family","taxon_db":"mycobank","external_id":"81123","ncbi_id":103393}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1107/s0365110x66004237","structure_smiles":"C1=CC=C(C=C1)C2=C3C(=C(OC3=C(C(=O)C2=O)C4=CC=CC=C4)O)C5=CC=C(C=C5)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021797"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002650","name":"Diarylheptanoids","chemont_id":"CHEMONTID:0002650","description":"Phenylpropanoids with a structure containing two  aromatic rings joined by a seven carbons (a 1,7-diphenylheptane skeleton) and may have various substituents."},"smiles":"OC1=C(C2=C(C(=O)C(=O)C(=C2O1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(O)C=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=VFDVKMUPNVSMOG-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002651","name":"Linear diarylheptanoids","chemont_id":"CHEMONTID:0002651","description":"Diarylheptanoids with an open heptane chain. 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The two aromatic rings are linked only by the heptane chain."},"intermediate_nodes":[],"alternative_parents":[{"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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","benzenes (CHEBI:22712)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diarylheptanoid (CHEBI:78802)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["p-Terphenyls"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Terphenyls"]}}