{"id":28438,"npaid":"NPA028438","original_name":"Pactamide D","mol_formula":"C29H38N2O5","mol_weight":"494.6320","exact_mass":"494.2781","inchikey":"ILERJFNLFYIAKP-FUOCDPTESA-N","smiles":"CCC1=C[C@H]2C[C@H]3[C@@H]4C/C=C\\C(=O)NCCC[C@@H]5NC(=O)C(=C(O)/C=C/[C@H]4CC[C@@H]3[C@H]2[C@@H]1CO)C5=O","cluster_id":43,"node_id":41,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H38N2O5/c1-2-16-13-18-14-21-19-5-3-7-25(34)30-12-4-6-23-28(35)27(29(36)31-23)24(33)11-9-17(19)8-10-20(21)26(18)22(16)15-32/h3,7,9,11,13,17-23,26,32-33H,2,4-6,8,10,12,14-15H2,1H3,(H,30,34)(H,31,36)/b7-3-,11-9+,27-24?/t17-,18+,19-,20+,21+,22-,23+,26+/m1/s1","m_plus_h":"495.2854","m_plus_na":"517.2673","origin_reference":{"doi":"10.1039/c6sc03875a","pmid":28451290,"authors":"Saha S; Zhang W; Zhang G; Zhu Y; Chen Y; Liu W; Yuan C; Zhang Q; Zhang H; Zhang L; Zhang W; Zhang C","title":"Activation and characterization of a cryptic gene cluster reveals a cyclization cascade for polycyclic tetramate macrolactams.","journal":"Chemical Science","year":2017,"volume":"8","issue":"2","pages":"1607-1612"},"origin_organism":{"id":9894,"type":"Bacterium","genus":"Streptomyces","species":"pactum SCSIO 03002","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":"10.1039/c6sc03875a","structure_smiles":"CCC1=C[C@H]2C[C@H]3[C@@H]4C/C=C\\C(=O)NCCC[C@@H]5NC(=O)C(=C(O)/C=C/[C@H]4CC[C@@H]3[C@H]2[C@@H]1CO)C5=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001726"},{"external_db_name":"npmrd","external_db_code":"NP0016523"},{"external_db_name":"npmrd","external_db_code":"NP0189365"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000091","name":"Pyrrolines","chemont_id":"CHEMONTID:0000091","description":"Compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms."},"smiles":"CCC1=C[C@H]2C[C@@H]3[C@H](CC[C@@H]4\\C=C\\C(O)=C5C(O)=N[C@@H](CCCN=C(O)\\C=C/C[C@@H]34)C5=O)[C@H]2[C@@H]1CO","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=ILERJFNLFYIAKP-FUOCDPTESA-N","subclass":null,"ancestors":["Alcohols and polyols","Azacyclic compounds","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Enols","Hydrocarbon derivatives","Ketones","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Polyols","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Pyrrolines","Vinylogous acids"],"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 pyrrolines. 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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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["enone (CHEBI:51689)","enol (CHEBI:33823)","carboximidic acid (CHEBI:48378)","ketone (CHEBI:17087)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyrroline (CHEBI:23763)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Macrocyclic tetramic acids"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Macrolides"]}}