{"id":18373,"npaid":"NPA018373","original_name":"Heronamide E","mol_formula":"C27H35NO3","mol_weight":"421.5810","exact_mass":"421.2617","inchikey":"UIBDXMJAGQYGAG-RPMFVHBDSA-N","smiles":"CC=CC=CC[C@@H]1C[C@@H]2C=C/C(=C/[C@H]3C=C[C@H]([C@H]([C@@H]3/C(=C/C=C/[C@H]2C(=O)N1)/C)O)O)/C","cluster_id":6038,"node_id":4228,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H35NO3/c1-4-5-6-7-10-22-17-20-13-12-18(2)16-21-14-15-24(29)26(30)25(21)19(3)9-8-11-23(20)27(31)28-22/h4-9,11-16,20-26,29-30H,10,17H2,1-3H3,(H,28,31)/b5-4?,7-6?,11-8+,13-12?,18-16+,19-9+/t20-,21+,22+,23+,24+,25+,26+/m0/s1","m_plus_h":"422.2690","m_plus_na":"444.2509","origin_reference":{"doi":"10.1021/np400665a","pmid":24547685,"authors":"Zhang, Wenjun; Li, Sumei; Zhu, Yiguang; Chen, Yuchan; Chen, Yaolong; Zhang, Haibo; Zhang, Guangtao; Tian, Xinpeng; Pan, Yu; Zhang, Si; Zhang, Weimin; Zhang, Changsheng","title":"Heronamides D-F, polyketide macrolactams from the deep-sea-derived Streptomyces sp. SCSIO 03032","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"2","pages":"388-391"},"origin_organism":{"id":1182,"type":"Bacterium","genus":"Streptomyces","species":"sp. SCSIO 03032","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np400665a","structure_smiles":"CC=CC=CC[C@@H]1C[C@@H]2C=C/C(=C/[C@H]3C=C[C@H]([C@H]([C@@H]3/C(=C/C=C/[C@H]2C(=O)N1)/C)O)O)/C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001349"},{"external_db_name":"npmrd","external_db_code":"NP0012537"},{"external_db_name":"npmrd","external_db_code":"NP0213838"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},"smiles":"[H]C(C)=C([H])C([H])=C([H])C[C@]1([H])C[C@]2([H])C([H])=C([H])\\C(C)=C([H])\\[C@@]3([H])C=C[C@@]([H])(O)[C@@]([H])(O)[C@]3([H])\\C(C)=C(/[H])\\C(\\[H])=C([H])\\[C@@]2([H])C(O)=N1","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=UIBDXMJAGQYGAG-RPMFVHBDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002224","name":"Hydropyridines","chemont_id":"CHEMONTID:0002224","description":"Compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.)."},"ancestors":["1,2-diols","Alcohols and polyols","Azacyclic compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Hydrocarbon derivatives","Hydropyridines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Polyols","Propargyl-type 1,3-dipolar organic compounds","Pyridines and derivatives","Secondary alcohols","Tetrahydropyridines"],"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 tetrahydropyridines. These are derivatives of  pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.","substituents":["Tetrahydropyridine","Cyclic carboximidic acid","Secondary alcohol","1,2-diol","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Polyol","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001934","name":"Tetrahydropyridines","chemont_id":"CHEMONTID:0001934","description":"Derivatives of  pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carboximidic acid (CHEBI:48378)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","tetrahydropyridine (CHEBI:26921)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","pyridines (CHEBI:26421)","dihydropyridine (CHEBI:50075)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Macrolide lactams"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Macrolides"]}}