{"id":28784,"npaid":"NPA028784","original_name":"Anabaenopeptin 850","mol_formula":"C43H63N9O9","mol_weight":"850.0310","exact_mass":"849.4749","inchikey":"PKSSHNFKYXYKNH-UHFFFAOYSA-N","smiles":"CCC(C)C1NC(=O)C(NC(=O)NC(CCCCN)C(=O)O)CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(N)=O)N(C)C(=O)C(CCC2=CC=CC=C2)NC1=O","cluster_id":415,"node_id":374,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C43H63N9O9/c1-4-27(2)36-40(57)47-31(22-21-28-15-7-5-8-16-28)41(58)52(3)34(26-35(45)53)39(56)48-33(25-29-17-9-6-10-18-29)37(54)46-24-14-12-19-30(38(55)51-36)49-43(61)50-32(42(59)60)20-11-13-23-44/h5-10,15-18,27,30-34,36H,4,11-14,19-26,44H2,1-3H3,(H2,45,53)(H,46,54)(H,47,57)(H,48,56)(H,51,55)(H,59,60)(H2,49,50,61)","m_plus_h":"850.4822","m_plus_na":"872.4641","origin_reference":{"doi":"10.3390/md13063892","pmid":26096276,"authors":"Sanz M; Andreote AP; Fiore MF; Dörr FA; Pinto E","title":"Structural Characterization of New Peptide Variants Produced by Cyanobacteria from the Brazilian Atlantic Coastal Forest Using Liquid Chromatography Coupled to Quadrupole Time-of-Flight Tandem Mass Spectrometry.","journal":"Marine Drugs","year":2015,"volume":"13","issue":"6","pages":"3892-3919"},"origin_organism":{"id":9973,"type":"Bacterium","genus":"Unknown","species":"sp.","taxon":{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md13063892","structure_smiles":"CCC(C)C1NC(=O)C(NC(=O)NC(CCCCN)C(=O)O)CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(N)=O)N(C)C(=O)C(CCC2=CC=CC=C2)NC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014324"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CCC(C)C1N=C(O)C(CCCCN=C(O)C(Cc2ccccc2)N=C(O)C(CC(O)=N)N(C)C(=O)C(CCc2ccccc2)N=C1O)N=C(O)NC(CCCCN)C(O)=O","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=PKSSHNFKYXYKNH-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["Alcohols and polyols","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amino fatty acids","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidamides","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic peptides","Fatty Acyls","Fatty acids and conjugates","Heterocyclic fatty acids","Hydrocarbon derivatives","Isoureas","Lactams","Lipids and lipid-like molecules","Macrolactams","Medium-chain fatty acids","Monoalkylamines","Monocarboxylic acids and derivatives","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","Peptides","Phenylpropanoids and polyketides","Polyols","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Tertiary carboxylic acid amides"],"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 cyclic peptides. 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