{"id":33281,"npaid":"NPA033281","original_name":"Longicatenamide B","mol_formula":"C36H54N8O8","mol_weight":"726.8760","exact_mass":"726.4065","inchikey":"RITCLSRSBATMJD-QEMJUCGLSA-N","smiles":"CC(C)CCC[C@@H]1NC(=O)CNC(=O)[C@@H](CC2=C[NH]C3=CC=CC=C23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](C(C)C)NC1=O","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H54N8O8/c1-20(2)9-7-12-25-35(51)44-31(21(3)4)36(52)42-26(13-8-16-37)33(49)41-27(14-15-30(46)47)34(50)43-28(32(48)39-19-29(45)40-25)17-22-18-38-24-11-6-5-10-23(22)24/h5-6,10-11,18,20-21,25-28,31,38H,7-9,12-17,19,37H2,1-4H3,(H,39,48)(H,40,45)(H,41,49)(H,42,52)(H,43,50)(H,44,51)(H,46,47)/t25-,26+,27-,28+,31+/m0/s1","m_plus_h":"727.4138","m_plus_na":"749.3957","origin_reference":{"doi":"10.1038/s41429-020-00400-3","pmid":33483628,"authors":"Jiang, Yulu; Matsumoto, Takumi; Kuranaga, Takefumi; Lu, Shan; Wang, Weicheng; Onaka, Hiroyasu; Kakeya, Hideaki","title":"Longicatenamides A–D, Two Diastereomeric Pairs of Cyclic Hexapeptides Produced by Combined-culture of Streptomyces sp. KUSC_F05 and Tsukamurella pulmonis TP-B0596","journal":"Journal of Antibiotics","year":2021,"volume":"74","issue":"5","pages":"307-316"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/s41429-020-00400-3","structure_smiles":"CC(C)CCC[C@@H]1NC(=O)CNC(=O)[C@@H](CC2=C[NH]C3=CC=CC=C23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](C(C)C)NC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002440"}],"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)CCC[C@@H]1NC(=O)CNC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CCCN)NC(=O)[C@H](NC1=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=RITCLSRSBATMJD-QEMJUCGLSA-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":["Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Dialkylamines","Fatty Acyls","Fatty amides","Glutamic acid and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lactams","Lipids and lipid-like molecules","Macrolactams","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-alpha amino acids and derivatives","Oligopeptides","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","Primary amines","Pyrroles","Pyrrolines","Secondary amines","Tryptamines and derivatives","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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.","substituents":["Alpha-oligopeptide","Cyclic alpha peptide","Glutamic acid or derivatives","Valine or derivatives","N-acyl-alpha amino acid or derivatives","Macrolactam","Triptan","Alpha-amino acid amide","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Indole or derivatives","Indole","Fatty acyl","Benzenoid","N-acyl-amine","Fatty amide","Heteroaromatic compound","Pyrroline","Pyrrole","Amino acid","Lactam","Carboxamide group","Amino acid or derivatives","Azacycle","Organoheterocyclic compound","Secondary amine","Monocarboxylic acid or derivatives","Secondary aliphatic amine","Carboxylic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004831","name":"Oligopeptides","chemont_id":"CHEMONTID:0004831","description":"Organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001995","name":"Cyclic peptides","chemont_id":"CHEMONTID:0001995","description":"Compounds containing a cyclic moiety bearing a peptide backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004323","name":"Glutamic acid and derivatives","chemont_id":"CHEMONTID:0004323","description":"Compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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/C0004310","name":"Valine and derivatives","chemont_id":"CHEMONTID:0004310","description":"Compounds containing valine or a derivative thereof resulting from reaction of valine 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/C0000183","name":"Tryptamines and derivatives","chemont_id":"CHEMONTID:0000183","description":"Compounds containing the tryptamine backbone, which is structurally characterized by an indole ring subsituted at the 3-position by an ethanamine."},{"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/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"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/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000091","name":"Pyrrolines","chemont_id":"CHEMONTID:0000091","description":"Compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000475","name":"Carboxylic acid amides","chemont_id":"CHEMONTID:0000475","description":"Carboxylic acid derivatives containing a carbonyl group in which the carbon atom is linked to a nitrogen atom (substituted or not). The general formula of the carboxylic acid amide is R1C(=O)N(R2)R3 (R1,R2,R3=H, alkyl, aryl)."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen 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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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":[]}}