{"id":33109,"npaid":"NPA033109","original_name":"Heinamide A1","mol_formula":"C60H87N11O16","mol_weight":"1218.4170","exact_mass":"1217.6332","inchikey":"QVLTZWVEFSYWKB-WWEICQCCSA-N","smiles":"C/C=C1/NC(=O)[C@H](CO)NC(=O)C[C@@H](CCCCC)NC(=O)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C60H87N11O16/c1-7-10-12-17-37-25-49(77)63-45(31-72)54(81)64-41(9-3)59(86)71-30-40(76)27-48(71)57(84)68-46(32-73)55(82)66-43(23-36-18-20-38(74)21-19-36)52(79)65-42(22-33(4)5)53(80)69-51(34(6)8-2)58(85)67-44(24-35-15-13-11-14-16-35)60(87)70-29-39(75)26-47(70)56(83)61-28-50(78)62-37/h9,11,13-16,18-21,33-34,37,39-40,42-48,51,72-76H,7-8,10,12,17,22-32H2,1-6H3,(H,61,83)(H,62,78)(H,63,77)(H,64,81)(H,65,79)(H,66,82)(H,67,85)(H,68,84)(H,69,80)/b41-9+/t34-,37+,39+,40+,42+,43+,44+,45-,46-,47-,48-,51-/m0/s1","m_plus_h":"1218.6405","m_plus_na":"1240.6224","origin_reference":{"doi":"10.1039/d1ob00772f","pmid":34085692,"authors":"Heinilä, Lassi Matti Petteri; Fewer, David Peter; Jokela, Jouni Kalevi; Wahlsten, Matti; Ouyang, Xiaodan; Permi, Perttu; Jortikka, Anna; Sivonen, Kaarina","title":"The structure and biosynthesis of heinamides A1-A3 and B1-B5, antifungal members of the laxaphycin lipopeptide family","journal":"Organic & Biomolecular Chemistry","year":2021,"volume":"19","issue":"25","pages":"5577-5588"},"origin_organism":{"id":10712,"type":"Bacterium","genus":"Nostoc","species":"sp. UHCC 0702","taxon":{"id":431,"name":"Nostoc","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1177,"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":429,"name":"Nostocaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1162}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/d1ob00772f","structure_smiles":"C/C=C1/NC(=O)[C@H](CO)NC(=O)C[C@@H](CCCCC)NC(=O)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002572"}],"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":"CCCCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N\\C(=C\\C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC(=O)N1","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=QVLTZWVEFSYWKB-WWEICQCCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Hybrid peptides","Hydrocarbon derivatives","Isoleucine and derivatives","Lactams","Leucine and derivatives","Lipids and lipid-like molecules","Macrolactams","N-acyl amines","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptidomimetics","Phenols","Phenylpropanoids and polyketides","Pyrrolidine carboxylic acids and derivatives","Pyrrolidinecarboxamides","Pyrrolidines","Secondary alcohols","Serine and derivatives","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 hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.","substituents":["Hybrid peptide","Leucine or derivatives","Isoleucine or derivatives","N-acyl-alpha amino acid or derivatives","Macrolactam","Serine or derivatives","Alpha-amino acid amide","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Pyrrolidine-2-carboxamide","Pyrrolidine carboxylic acid or derivatives","N-acylpyrrolidine","1-hydroxy-2-unsubstituted benzenoid","Phenol","Fatty acyl","Benzenoid","N-acyl-amine","Fatty amide","Monocyclic benzene moiety","Tertiary carboxylic acid amide","Pyrrolidine","Secondary alcohol","Lactam","Carboxamide group","Azacycle","Organoheterocyclic compound","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004329","name":"Leucine and derivatives","chemont_id":"CHEMONTID:0004329","description":"Compounds containing leucine or a derivative thereof resulting from reaction of leucine 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/C0004330","name":"Isoleucine and derivatives","chemont_id":"CHEMONTID:0004330","description":"Compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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/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/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  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/C0004316","name":"Serine and derivatives","chemont_id":"CHEMONTID:0004316","description":"Compounds containing serine or a derivative thereof resulting from reaction of serine 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/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002256","name":"Pyrrolidinecarboxamides","chemont_id":"CHEMONTID:0002256","description":"Pyrrolidines in which the pyrrolidine rings is substituted at one or more positions by a carboxamide group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"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/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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}