{"id":33251,"npaid":"NPA033251","original_name":"Hapalosin D","mol_formula":"C27H41NO6","mol_weight":"475.6260","exact_mass":"475.2934","inchikey":"OKLJLJXFMBXPDZ-VUMQFKOGSA-N","smiles":"CCCCCCC[C@@H]1CC(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=CC=C2)[C@H](O)CC(=O)O1","cluster_id":6195,"node_id":4314,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H41NO6/c1-5-6-7-8-12-15-21-17-24(30)34-26(19(2)3)27(32)28(4)22(23(29)18-25(31)33-21)16-20-13-10-9-11-14-20/h9-11,13-14,19,21-23,26,29H,5-8,12,15-18H2,1-4H3/t21-,22+,23-,26+/m1/s1","m_plus_h":"476.3007","m_plus_na":"498.2826","origin_reference":{"doi":"10.1002/anie.202015105","pmid":33599093,"authors":"Figueiredo, Sandra A C; Preto, Marco; Moreira, Gabriela; Martins, Teresa P; Abt, Kathleen; Melo, André; Vasconcelos, Vitor M; Leão, Pedro N","title":"Discovery of Cyanobacterial Natural Products Containing Fatty Acid Residues*.","journal":"Angewandte Chemie International Edition","year":2021,"volume":"60","issue":"18","pages":"10064-10072"},"origin_organism":{"id":10746,"type":"Bacterium","genus":"Fischerella","species":"sp. PCC 9431","taxon":{"id":436,"name":"Fischerella","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1190,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":435,"name":"Hapalosiphonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892263}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.202015105","structure_smiles":"CCCCCCC[C@@H]1CC(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=CC=C2)[C@H](O)CC(=O)O1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001900","name":"Macrolide lactams","chemont_id":"CHEMONTID:0001900","description":"Cyclic polyketides containing  both a cyclic amide and a cyclic ester group."},"smiles":"CCCCCCC[C@@H]1CC(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=CC=C2)[C@H](O)CC(=O)O1","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=OKLJLJXFMBXPDZ-VUMQFKOGSA-N","subclass":null,"ancestors":["Alcohols and polyols","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Hydrocarbon derivatives","Lactams","Lactones","Macrolide lactams","Macrolides and analogues","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Secondary alcohols","Tertiary amines","Tertiary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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These are cyclic polyketides containing  both a cyclic amide and a cyclic ester group.","substituents":["Macrolide lactam","Macrolide","Monocyclic benzene moiety","Dicarboxylic acid or derivatives","Benzenoid","Tertiary carboxylic acid amide","Carboxamide group","Carboxylic acid ester","Lactam","Lactone","Secondary alcohol","Tertiary amine","Amino acid or derivatives","Oxacycle","Carboxylic acid derivative","Azacycle","Organoheterocyclic compound","Organic oxygen compound","Organic nitrogen compound","Amine","Hydrocarbon derivative","Organonitrogen compound","Organooxygen compound","Alcohol","Carbonyl group","Organic oxide","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001900","name":"Macrolide lactams","chemont_id":"CHEMONTID:0001900","description":"Cyclic polyketides containing  both a cyclic amide and a cyclic ester group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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."},{"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/C0002452","name":"Tertiary amines","chemont_id":"CHEMONTID:0002452","description":"Amines having the nitrogen atom linked to exactly three hydrocarbyl groups."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/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/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"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/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/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":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["macrolide (CHEBI:25106)","dicarboxylic acid (CHEBI:35692)","benzenes (CHEBI:22712)","carboxamide (CHEBI:37622)","tertiary amine (CHEBI:32876)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","lactam (CHEBI:24995)","carboxylic ester (CHEBI:33308)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","benzenoid aromatic compound (CHEBI:33836)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","amine (CHEBI:32952)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)","Dicarboxylic acids (FA0117)"]}}