{"id":12203,"npaid":"NPA012203","original_name":"Largamide G","mol_formula":"C60H82BrN9O18","mol_weight":"1297.2650","exact_mass":"1295.4961","inchikey":"TUWXFKMBPYEGHC-BYVKOCPSSA-N","smiles":"C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC(=C(C=C3)O)Br)C)[C@H](C)O)O)CCC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC5=CC=C(C=C5)O)NC(=O)[C@@H](CO)O","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C60H82BrN9O18/c1-29(2)47(66-51(78)31(5)62-52(79)40(63-55(82)45(76)28-71)11-9-10-34-12-18-37(73)19-13-34)56(83)68-49-33(7)88-60(87)48(30(3)4)67-54(81)43(27-36-17-24-44(75)39(61)26-36)69(8)59(86)50(32(6)72)70-46(77)25-23-42(58(70)85)65-53(80)41(64-57(49)84)22-16-35-14-20-38(74)21-15-35/h12-15,17-21,24,26,29-33,40-43,45-50,71-77H,9-11,16,22-23,25,27-28H2,1-8H3,(H,62,79)(H,63,82)(H,64,84)(H,65,80)(H,66,78)(H,67,81)(H,68,83)/t31-,32-,33+,40-,41-,42-,43-,45+,46+,47-,48-,49-,50-/m0/s1","m_plus_h":"1296.5034","m_plus_na":"1318.4853","origin_reference":{"doi":"10.1021/jo061044e","pmid":16930043,"authors":"Plaza, Alberto; Bewley, Carole A.","title":"Largamides A-H, Unusual Cyclic Peptides from the Marine Cyanobacterium Oscillatoria sp","journal":"Journal of Organic Chemistry","year":2006,"volume":"71","issue":"18","pages":"6898-6907"},"origin_organism":{"id":945,"type":"Bacterium","genus":"Oscillatoria","species":"sp.","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":"10.1021/jo061044e","structure_smiles":"C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC(=C(C=C3)O)Br)C)[C@H](C)O)O)CCC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC5=CC=C(C=C5)O)NC(=O)[C@@H](CO)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006529"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCC1=CC=C(O)C=C1)NC(=O)[C@H](O)CO)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC(Br)=C(O)C=C2)N(C)C(=O)[C@H]([C@H](C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)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=TUWXFKMBPYEGHC-BYVKOCPSSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alanine and derivatives","Alcohols and polyols","Alkanolamines","Alpha amino acid amides","Alpha amino acid esters","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aryl bromides","Aryl halides","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Bromobenzenes","Bromophenols","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic depsipeptides","Delta lactams","Depsipeptides","Fatty Acyls","Fatty amides","Halobenzenes","Halophenols","Hydrocarbon derivatives","Lactams","Lactones","Lipids and lipid-like molecules","Macrolactams","Macrolide lactams","Monocarboxylic acids and derivatives","Monosaccharides","N-acyl amines","N-acyl-alpha amino acids and derivatives","O-bromophenols","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organobromides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptidomimetics","Phenols","Phenylbutylamines","Phenylpropanoids and polyketides","Piperidines","Piperidinones","Primary alcohols","Secondary alcohols","Secondary carboxylic acid amides","Tertiary carboxylic acid amides","Valine 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 depsipeptides. 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They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000014","name":"Phenylbutylamines","chemont_id":"CHEMONTID:0000014","description":"Compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004314","name":"Alanine and derivatives","chemont_id":"CHEMONTID:0004314","description":"Compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002768","name":"O-bromophenols","chemont_id":"CHEMONTID:0002768","description":"Bromophenols carrying a iodine at the C2 position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000164","name":"Delta lactams","chemont_id":"CHEMONTID:0000164","description":"Cyclic organic compounds containing a piperidin-2-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001098","name":"Bromobenzenes","chemont_id":"CHEMONTID:0001098","description":"Organic compounds containing a bromine atom attached to a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001581","name":"Piperidinones","chemont_id":"CHEMONTID:0001581","description":"Compounds containing a piperidine ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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."},{"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":"Aromatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:66552","annotations":["organobromine compound","cyclodepsipeptide","macrocycle"]}],"predicted_chebi_terms":["lactam (CHEBI:24995)","macrolide (CHEBI:25106)","valine derivative (CHEBI:27267)","azamacrocycle (CHEBI:52898)","N-acyl-amino acid (CHEBI:51569)","alpha-amino acid ester (CHEBI:46874)","amino acid amide (CHEBI:22475)","organic amino compound (CHEBI:50047)","benzenes (CHEBI:22712)","alanine derivative (CHEBI:22278)","bromophenol (CHEBI:33624)","delta-lactam (CHEBI:77727)","organobromine compound (CHEBI:37141)","phenols (CHEBI:33853)","piperidones (CHEBI:48589)","fatty amide (CHEBI:29348)","monosaccharide (CHEBI:35381)","carboxamide (CHEBI:37622)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","amino alcohol (CHEBI:22478)","organonitrogen heterocyclic compound (CHEBI:38101)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","halophenol (CHEBI:38856)","organic heterocyclic compound (CHEBI:24532)","organohalogen compound (CHEBI:36684)","piperidines (CHEBI:26151)","lipid (CHEBI:18059)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","haloarene (CHEBI:50887)","amide (CHEBI:32988)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","Depsipeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}