{"id":33130,"npaid":"NPA033130","original_name":"Cinnapeptin","mol_formula":"C72H101N11O17","mol_weight":"1392.6600","exact_mass":"1391.7377","inchikey":"MWADPICVQSLLSV-GSJUHUDTSA-N","smiles":"CC1=CC=CC=C1/C=C/C(=O)N[C@H]1C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@@H](O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C(O)C(C)C)CO[C@@H]1C","cluster_id":8784,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C72H101N11O17/c1-39(2)33-52-65(92)76-53(35-46-22-27-49(86)28-23-46)66(93)74-51(21-15-16-32-73)64(91)83-61(63(90)41(5)6)72(99)79-56(37-84)69(96)77-55(36-47-24-29-50(87)30-25-47)68(95)82-59(43(8)85)70(97)80-57(62(89)40(3)4)38-100-44(9)60(81-58(88)31-26-48-20-14-13-17-42(48)7)71(98)78-54(67(94)75-52)34-45-18-11-10-12-19-45/h10-14,17-20,22-31,39-41,43-44,51-57,59-63,84-87,89-90H,15-16,21,32-38,73H2,1-9H3,(H,74,93)(H,75,94)(H,76,92)(H,77,96)(H,78,98)(H,79,99)(H,80,97)(H,81,88)(H,82,95)(H,83,91)/b31-26+/t43-,44-,51-,52+,53-,54-,55+,56+,57-,59-,60-,61+,62?,63+/m1/s1","m_plus_h":"1392.7450","m_plus_na":"1414.7269","origin_reference":{"doi":"10.1002/anie.202009611","pmid":32790054,"authors":"Zhang, Chen; Seyedsayamdost, Mohammad R.","title":"Discovery of a Cryptic Depsipeptide from Streptomyces ghanaensis via MALDI-MS-Guided High-Throughput Elicitor Screening","journal":"Angewandte Chemie International Edition","year":2020,"volume":"59","issue":"51","pages":"23005-23009"},"origin_organism":{"id":10716,"type":"Bacterium","genus":"Streptomyces","species":"ghanaensis","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.202009611","structure_smiles":"CC1=CC=CC=C1/C=C/C(=O)N[C@H]1C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@@H](O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C(O)C(C)C)CO[C@@H]1C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002108"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"smiles":"CC(C)C[C@@H]1NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](NC(=O)\\C=C\\C2=CC=CC=C2C)[C@@H](C)OC[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)[C@@H](O)C(C)C)[C@@H](C)O)C(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=MWADPICVQSLLSV-GSJUHUDTSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","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","Cinnamic acid amides","Cinnamic acids and derivatives","Cyclic peptides","Dialkyl ethers","Ethers","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lactams","Leucine and derivatives","Lipids and lipid-like molecules","Macrolactams","Monoalkylamines","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic Polymers","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptides","Phenols","Phenylpropanoids and polyketides","Polypeptides","Primary amines","Secondary alcohols","Serine and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003297","name":"Organic Polymers","chemont_id":"CHEMONTID:0003297","description":"Organic compounds, generally large molecules or macromolecules, which are composed of many repeating units."},"description":"This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.","substituents":["Polypeptide","Cyclic alpha peptide","Leucine or derivatives","N-acyl-alpha amino acid or derivatives","Macrolactam","Serine or derivatives","Cinnamic acid or derivatives","Cinnamic acid amide","Alpha-amino acid amide","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Fatty acyl","Benzenoid","N-acyl-amine","Fatty amide","Monocyclic benzene moiety","Secondary alcohol","Lactam","Carboxamide group","Oxacycle","Azacycle","Organoheterocyclic compound","Ether","Dialkyl ether","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Alcohol","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"intermediate_nodes":[],"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/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/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/C0002810","name":"Cinnamic acid amides","chemont_id":"CHEMONTID:0002810","description":"Amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid."},{"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/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/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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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/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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}