{"id":11575,"npaid":"NPA011575","original_name":"Heronamide D","mol_formula":"C27H35NO4","mol_weight":"437.5800","exact_mass":"437.2566","inchikey":"HFNMIOGEGCXSJX-AZMABVKQSA-N","smiles":"CC=CC=CC[C@@H]1C[C@@H]([C@@H]2N1C(=O)[C@@H]/3[C@H]2/C(=C/[C@H]4C=C[C@H]([C@H]([C@@H]4/C(=C/C=C3)/C)O)O)/C)O","cluster_id":1365,"node_id":1148,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H35NO4/c1-4-5-6-7-10-19-15-22(30)25-24-17(3)14-18-12-13-21(29)26(31)23(18)16(2)9-8-11-20(24)27(32)28(19)25/h4-9,11-14,18-26,29-31H,10,15H2,1-3H3/b5-4?,7-6?,11-8-,16-9+,17-14+/t18-,19-,20+,21-,22+,23-,24-,25+,26-/m1/s1","m_plus_h":"438.2639","m_plus_na":"460.2458","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]([C@@H]2N1C(=O)[C@@H]/3[C@H]2/C(=C/[C@H]4C=C[C@H]([C@H]([C@@H]4/C(=C/C=C3)/C)O)O)/C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001349"},{"external_db_name":"npmrd","external_db_code":"NP0012536"},{"external_db_name":"npmrd","external_db_code":"NP0229840"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000220","name":"Pyrrolizidines","chemont_id":"CHEMONTID:0000220","description":"Compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom."},"smiles":"[H]C(C)=C([H])C([H])=C([H])C[C@]1([H])C[C@]([H])(O)[C@]2([H])N1C(=O)[C@@]1([H])\\C([H])=C(\\[H])/C(/[H])=C(C)/[C@@]3([H])[C@]([H])(O)[C@]([H])(O)C=C[C@]3([H])\\C([H])=C(C)\\[C@@]21[H]","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=HFNMIOGEGCXSJX-AZMABVKQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001323","name":"Pyrrolizidinones","chemont_id":"CHEMONTID:0001323","description":"Compounds containing a pyrrolizidine moiety which bears a ketone. 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These are compounds containing a pyrrolizidine moiety which bears a ketone. Pyrrolizidine is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom.","substituents":["Pyrrolizidinone","N-alkylpyrrolidine","2-pyrrolidone","Pyrrolidone","Tertiary carboxylic acid amide","Pyrrolidine","Secondary alcohol","Lactam","Carboxamide group","Azacycle","Polyol","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001323","name":"Pyrrolizidinones","chemont_id":"CHEMONTID:0001323","description":"Compounds containing a pyrrolizidine moiety which bears a ketone. Pyrrolizidine is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003031","name":"Pyrrolidine-2-ones","chemont_id":"CHEMONTID:0003031","description":"Pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003449","name":"N-alkylpyrrolidines","chemont_id":"CHEMONTID:0003449","description":"Compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"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/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"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/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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrrolidin-2-ones (CHEBI:74223)","N-alkylpyrrolidine (CHEBI:46775)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic heterobicyclic compound (CHEBI:27171)","cyclic ketone (CHEBI:3992)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","pyrrolizines (CHEBI:38522)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Macrolide lactams"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Macrolides"]}}