{"id":20090,"npaid":"NPA020090","original_name":"Emodin","mol_formula":"C15H10O5","mol_weight":"270.2400","exact_mass":"270.0528","inchikey":"RHMXXJGYXNZAPX-UHFFFAOYSA-N","smiles":"CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3","m_plus_h":"271.0601","m_plus_na":"293.0420","origin_reference":{"doi":"10.5281/zenodo.3541164","pmid":1147616,"authors":"Wells, JM; Cole, RJ; Kirksey, JW","title":"Emodin, a toxic metabolite of Aspergillus wentii isolated from weevil-damaged chestnuts","journal":"Applied Microbiology","year":1975,"volume":"30","issue":"1","pages":"26-28"},"origin_organism":{"id":3982,"type":"Fungus","genus":"Aspergillus","species":"wentii","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3541164","structure_smiles":"CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000101"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702278%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702279%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000215181%3%Massbank:FIO00061&Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004689975%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702280%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000424790%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004679278%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000085113%1%MLS001066370-01!518-82-1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213688%3%Massbank:FIO00057&Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213690%3%Massbank:FIO00058&Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213692%3%Massbank:FIO00059&Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213694%3%Massbank:FIO00060&Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000213696%3%Massbank:FIO00061&Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000215173%3%Massbank:FIO00057&Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000215175%3%Massbank:FIO00058&Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000215177%3%Massbank:FIO00059&Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000215179%3%Massbank:FIO00060&Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004689977%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004689978%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702275%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702276%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702277%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702281%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702282%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702283%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702284%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702285%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702286%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702287%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702288%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702289%3%Emodin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000845961%NCGC00015420-11!1,3,8-trihydroxy-6-methylanthracene-9,10-dione%1!CCMSLIB00004751461%Emodin%3!CCMSLIB00004751376%Emodin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006578908%1,3,8-trihydroxy-6-methylanthra-9,10-quinone%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012107239%Suspect 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monoxide."},"inchikey":"InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Anthracenes","Anthraquinones","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Hydrocarbon derivatives","Hydroxyanthraquinones","Ketones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Polyols","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as hydroxyanthraquinones. These are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.","substituents":["Hydroxyanthraquinone","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Vinylogous acid","Ketone","Polyol","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001598","name":"Hydroxyanthraquinones","chemont_id":"CHEMONTID:0001598","description":"Compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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 homopolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:42223","annotations":["hydroxyanthraquinones"]},{"source":"KEGG","source_id":"C10343","annotations":["Anthracenes and phenanthrenes","Anthraquinone type"]},{"source":"LIPID MAPS","source_id":"LMPK13040008","annotations":["Anthracenes and phenanthrenes"]}],"predicted_chebi_terms":["aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","hydroxyanthraquinones (CHEBI:37485)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","anthracenes (CHEBI:46955)","anthraquinone (CHEBI:22580)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Anthraquinones and anthrones"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}