{"id":22811,"npaid":"NPA022811","original_name":"Calothrixamide A","mol_formula":"C29H52N2O4","mol_weight":"492.7450","exact_mass":"492.3927","inchikey":"MQZZDNJDULBWLQ-VBDFEYIOSA-N","smiles":"C[C@H](CCCCCCCC[C@H]([C@@H](C)CCCCC=C)OC(=O)N)/C=C\\C=C(/C)\\C(=O)N[C@@H](C)CO","cluster_id":6990,"node_id":4813,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H52N2O4/c1-6-7-8-14-19-24(3)27(35-29(30)34)21-15-12-10-9-11-13-17-23(2)18-16-20-25(4)28(33)31-26(5)22-32/h6,16,18,20,23-24,26-27,32H,1,7-15,17,19,21-22H2,2-5H3,(H2,30,34)(H,31,33)/b18-16-,25-20+/t23-,24+,26+,27-/m1/s1","m_plus_h":"493.4000","m_plus_na":"515.3819","origin_reference":{"doi":"10.1021/acs.jnatprod.8b00432","pmid":30192537,"authors":"Crnkovic, Camila M.; Krunic, Aleksej; May, Daniel S.; Wilson, Tyler A.; Kao, Diana; Burdette, Joanna E.; Fuchs, James R.; Oberlies, Nicholas H.; Orjala, Jimmy","title":"Calothrixamides A and B from the Cultured Cyanobacterium Calothrix sp. UIC 10520","journal":"Journal of Natural Products","year":2018,"volume":"81","issue":"9","pages":"2083-2090"},"origin_organism":{"id":7553,"type":"Bacterium","genus":"Calothrix","species":"sp. UIC 10520","taxon":{"id":428,"name":"Calothrix","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1186,"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":427,"name":"Calotrichaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2661849}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.8b00432","structure_smiles":"C[C@H](CCCCCCCC[C@H]([C@@H](C)CCCCC=C)OC(=O)N)/C=C\\C=C(/C)\\C(=O)N[C@@H](C)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018663"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002285","name":"Carboximidic acids and derivatives","chemont_id":"CHEMONTID:0002285","description":"Compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2."},"smiles":"[H]\\C(\\C(\\[H])=C(/C)C(O)=N[C@@]([H])(C)CO)=C(/[H])[C@]([H])(C)CCCCCCCC[C@@]([H])(OC(O)=N)[C@@]([H])(C)CCCCC=C","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=MQZZDNJDULBWLQ-VBDFEYIOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},"ancestors":["Alcohols and polyols","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Imines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).","substituents":["Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Organonitrogen compound","Imine","Alcohol","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0000117","name":"Imines","chemont_id":"CHEMONTID:0000117","description":"Compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."},{"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 acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dipolar compound (CHEBI:51151)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","imine (CHEBI:24783)","organic molecule (CHEBI:72695)","carboximidic acid (CHEBI:48378)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}