{"id":27379,"npaid":"NPA027379","original_name":"Portoamide A","mol_formula":"C74H109N13O22","mol_weight":"1532.7550","exact_mass":"1531.7810","inchikey":"IURIYLBJXOYFRR-CFLUNQOMSA-N","smiles":"C/C=C1/NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)C(O)C(CC(CC(O)C(O)CC(C)C)OC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC2=CC=C(OC)C=C2)NC(=O)[C@H]([C@@H](C)O)NC1=O","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C74H109N13O22/c1-10-40(5)61-69(102)81-52(38-88)66(99)77-48(11-2)65(98)83-62(41(6)89)70(103)79-50(27-22-43-20-25-46(108-9)26-21-43)72(105)86-31-12-15-53(86)67(100)80-51(35-47(36-58(93)57(92)33-39(3)4)109-74(107)56(84(8)42(7)90)34-44-18-23-45(91)24-19-44)63(96)71(104)78-49(28-29-59(75)94)64(97)76-37-60(95)85-30-14-17-55(85)73(106)87-32-13-16-54(87)68(101)82-61/h11,18-21,23-26,39-41,47,49-58,61-63,88-89,91-93,96H,10,12-17,22,27-38H2,1-9H3,(H2,75,94)(H,76,97)(H,77,99)(H,78,104)(H,79,103)(H,80,100)(H,81,102)(H,82,101)(H,83,98)/b48-11+/t40-,41+,47?,49+,50+,51?,52-,53-,54-,55-,56-,57?,58?,61+,62-,63?/m0/s1","m_plus_h":"1532.7883","m_plus_na":"1554.7702","origin_reference":{"doi":"10.1073/pnas.0914343107","pmid":20534563,"authors":"Leão PN; Pereira AR; Liu WT; Ng J; Pevzner PA; Dorrestein PC; König GM; Vasconcelos VM; Gerwick WH","title":"Synergistic allelochemicals from a freshwater cyanobacterium.","journal":"Proceedings of the National Academy of Sciences of the United States of America","year":2010,"volume":"107","issue":"25","pages":"11183-11188"},"origin_organism":{"id":9698,"type":"Bacterium","genus":"Oscillatoria","species":"sp. LEGE 5292","taxon":{"id":481,"name":"Oscillatoria","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1158,"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":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1073/pnas.0914343107","structure_smiles":"C/C=C1/NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)C(O)C(CC(CC(O)C(O)CC(C)C)OC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC2=CC=C(OC)C=C2)NC(=O)[C@H]([C@@H](C)O)NC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001691%Portoamide_A%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001687%Portoamide_A%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001688%Portoamide_A%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001789%Portoamide A%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001787%Portoamide A%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001788%Portoamide A%1"},{"external_db_name":"npmrd","external_db_code":"NP0009271"}],"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":"CC[C@H](C)[C@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CN=C(O)[C@@H](CCC(O)=N)N=C(O)C(O)C(CC(CC(O)C(O)CC(C)C)OC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(C)=O)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](CCc2ccc(OC)cc2)N=C(O)[C@@H](N=C(O)\\C(=C/C)N=C(O)[C@H](CO)N=C1O)[C@@H](C)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=IURIYLBJXOYFRR-CFLUNQOMSA-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":["1-hydroxy-2-unsubstituted benzenoids","Acetamides","Alcohols and polyols","Alkyl aryl ethers","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Anisoles","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic peptides","Ethers","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Lactams","Lipids and lipid-like molecules","Macrolactams","Methoxybenzenes","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","Phenethylamines","Phenol ethers","Phenols","Phenoxy compounds","Phenylalanine and derivatives","Phenylpropanoids and polyketides","Polyols","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Secondary alcohols","Tertiary carboxylic acid amides","Tyrosine and derivatives"],"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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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. 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