{"id":6330,"npaid":"NPA006330","original_name":"Phomopsin B","mol_formula":"C18H24O5","mol_weight":"320.3850","exact_mass":"320.1624","inchikey":"NAIZDAPNTYQVEE-UHFFFAOYSA-N","smiles":"CCOC(=O)CC1=CC(=CC2=C1C(=O)CCCCCC(O2)C)O","cluster_id":null,"node_id":null,"has_exclusions":true,"synonyms":[],"inchi":"InChI=1S/C18H24O5/c1-3-22-17(21)10-13-9-14(19)11-16-18(13)15(20)8-6-4-5-7-12(2)23-16/h9,11-12,19H,3-8,10H2,1-2H3","m_plus_h":"321.1697","m_plus_na":"343.1516","origin_reference":{"doi":"10.1016/j.phytochem.2008.02.002","pmid":18343465,"authors":"Huang, Zhongjing; Cai, Xiaoling; Shao, Changlun; She, Zhigang; Xia, Xuekui; Chen, Yiguang; Yang, Jianxiang; Zhou, Shining; Lin, Yongcheng","title":"Chemistry and weak antimicrobial activities of phomopsins produced by mangrove endophytic fungus Phomopsis sp. ZSU-H76","journal":"Phytochemistry","year":2008,"volume":"69","issue":"7","pages":"1604-1608"},"origin_organism":{"id":143,"type":"Fungus","genus":"Phomopsis","species":"sp. ZSU-H76","taxon":{"id":1716,"name":"Phomopsis","rank":"genus","taxon_db":"mycobank","external_id":"34082","ncbi_id":34399,"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}]}},"syntheses":["10.1021/ol2011117"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2008.02.002","structure_smiles":"CCOC(=O)CC1=CC(=CC2=C1C(=O)CCCCCC(O2)C)O","is_reassignment":false,"version":1}],"exclusions":[{"exclusion_type":"Reassigned to another compound","reference_doi":"10.1021/ol2011117","revised_compound_id":36699}],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001398"},{"external_db_name":"npmrd","external_db_code":"NP0247225"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001796","name":"Oxocins","chemont_id":"CHEMONTID:0001796","description":"Compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms."},"smiles":"CCOC(=O)CC1=CC(O)=CC2=C1C(=O)CCCCCC(C)O2","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=NAIZDAPNTYQVEE-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alkyl aryl ethers","Aryl alkyl ketones","Aryl ketones","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxocins","Phenols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as oxocins. These are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms.","substituents":["Oxocin","Aryl ketone","Aryl alkyl ketone","Phenol","Alkyl aryl ether","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Ketone","Carboxylic acid ester","Oxacycle","Monocarboxylic acid or derivatives","Ether","Carboxylic acid derivative","Hydrocarbon derivative","Carbonyl group","Organooxygen compound","Organic oxide","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001796","name":"Oxocins","chemont_id":"CHEMONTID:0001796","description":"Compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl 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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ketone (CHEBI:76224)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","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)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}