{"id":15846,"npaid":"NPA015846","original_name":"Erdacin","mol_formula":"C26H18O9","mol_weight":"474.4210","exact_mass":"474.0951","inchikey":"NNZDEXBUGGULIY-HFZDXXHNSA-N","smiles":"CC(=O)[C@H]1C2=C3C4=C(C(=CC=C4)O)C(=O)C(=C3C(=C2C5=C([C@]1(C(=O)O)O)C(=CC=C5)O)C(=O)C)O","cluster_id":5483,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H18O9/c1-9(27)15-18-12-6-4-8-14(30)22(12)26(35,25(33)34)21(10(2)28)19(18)17-11-5-3-7-13(29)16(11)23(31)24(32)20(15)17/h3-8,21,29-30,32,35H,1-2H3,(H,33,34)/t21-,26+/m0/s1","m_plus_h":"475.1024","m_plus_na":"497.0843","origin_reference":{"doi":"10.1002/anie.200901209","pmid":19621341,"authors":"King, Ryan W.; Bauer, John D.; Brady, Sean F.","title":"An Environmental DNA-Derived Type II Polyketide Biosynthetic Pathway Encodes the Biosynthesis of the Pentacyclic Polyketide Erdacin","journal":"Angewandte Chemie International Edition","year":2009,"volume":"48","issue":"34","pages":"6257-6261"},"origin_organism":{"id":623,"type":"Bacterium","genus":"eDNA","species":"sp.","taxon":{"id":564,"name":"eDNA","rank":"genus","taxon_db":"lpsn","external_id":null,"ncbi_id":null,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.200901209","structure_smiles":"CC(=O)[C@H]1C2=C3C4=C(C(=CC=C4)O)C(=O)C(=C3C(=C2C5=C([C@]1(C(=O)O)O)C(=CC=C5)O)C(=O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000221"},{"external_db_name":"npmrd","external_db_code":"NP0008592"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},"smiles":"CC(=O)[C@H]1C2=C3C(C(C(C)=O)=C2c2cccc(O)c2[C@@]1(O)C(O)=O)=C(O)C(=O)c1c(O)cccc31","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=NNZDEXBUGGULIY-HFZDXXHNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001871","name":"Naphthalenecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001871","description":"Compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. 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These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.","substituents":["1-naphthalenecarboxylic acid","Tetralin","Gamma-keto acid","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Alpha-hydroxy acid","Hydroxy acid","Keto acid","Vinylogous acid","Tertiary alcohol","Ketone","Monocarboxylic acid or derivatives","Enol","Carboxylic acid","Carboxylic acid derivative","Polyol","Organic oxygen compound","Alcohol","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organooxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002421","name":"Naphthalenecarboxylic acids","chemont_id":"CHEMONTID:0002421","description":"Compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001115","name":"Gamma-keto acids and derivatives","chemont_id":"CHEMONTID:0001115","description":"Organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom."},{"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/C0001359","name":"Alpha hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001359","description":"Organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon."},{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/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/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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":[],"predicted_chebi_terms":["tetralins (CHEBI:36786)","oxo carboxylic acid (CHEBI:25754)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","hydroxy monocarboxylic acid (CHEBI:35868)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","polyol (CHEBI:26191)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","naphthoic acid (CHEBI:25483)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","hydroxy carboxylic acid (CHEBI:24669)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","naphthalenes (CHEBI:25477)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}