{"id":23672,"npaid":"NPA023672","original_name":"Palmaerone E","mol_formula":"C11H11BrO5","mol_weight":"303.1080","exact_mass":"301.9790","inchikey":"PMPNKLACGRWWJB-SCSAIBSYSA-N","smiles":"C[C@@H]1CC2=C(C(=C(C(=C2Br)O)O)OC)C(=O)O1","cluster_id":22,"node_id":21,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H11BrO5/c1-4-3-5-6(11(15)17-4)10(16-2)9(14)8(13)7(5)12/h4,13-14H,3H2,1-2H3/t4-/m1/s1","m_plus_h":"302.9863","m_plus_na":"324.9682","origin_reference":{"doi":"10.1016/j.phytochem.2018.01.018","pmid":29421516,"authors":"Zhao, Min; Yuan, Lv-Yi; Guo, Da-Le; Ye, Ye; Da-Wa, Zhuo-Ma; Wang, Xiao-Ling; Ma, Feng-Wei; Chen, Lei; Gu, Yu-Cheng; Ding, Li-Sheng; Zhou, Yan","title":"Bioactive halogenated dihydroisocoumarins produced by the endophytic fungus Lachnum palmae isolated from Przewalskia tangutica","journal":"Phytochemistry","year":2018,"volume":"148","issue":null,"pages":"97-103"},"origin_organism":{"id":3990,"type":"Fungus","genus":"Lachnum","species":"palmae","taxon":{"id":1177,"name":"Lachnum","rank":"genus","taxon_db":"mycobank","external_id":"2619","ncbi_id":47817,"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":1150,"name":"Leotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501487","ncbi_id":147548},{"id":1154,"name":"Helotiales","rank":"order","taxon_db":"mycobank","external_id":"90751","ncbi_id":5178},{"id":1174,"name":"Hyaloscyphaceae","rank":"family","taxon_db":"mycobank","external_id":"80871","ncbi_id":47743}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2018.01.018","structure_smiles":"C[C@@H]1CC2=C(C(=C(C(=C2Br)O)O)OC)C(=O)O1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0017621"}],"classyfire":{"class":{"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."},"smiles":"COC1=C(O)C(O)=C(Br)C2=C1C(=O)O[C@H](C)C2","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=PMPNKLACGRWWJB-SCSAIBSYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["2-benzopyrans","Alkyl aryl ethers","Anisoles","Aryl bromides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Benzopyrans","Bromophenols","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Ethers","Halophenols","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Lactones","M-bromophenols","Monocarboxylic acids and derivatives","O-bromophenols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organobromides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols"],"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 hydroxybenzoic acid derivatives. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["2-benzopyran (CHEBI:38444)","bromophenol (CHEBI:33624)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","organobromine compound (CHEBI:37141)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","hydroxybenzoic acid (CHEBI:24676)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","benzenoid aromatic compound (CHEBI:33836)","phenols (CHEBI:33853)","halophenol (CHEBI:38856)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","benzenes (CHEBI:22712)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Isocoumarins"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Coumarins"]}}