{"id":513,"npaid":"NPA000513","original_name":"Penilumamide","mol_formula":"C22H24N6O7S","mol_weight":"516.5360","exact_mass":"516.1427","inchikey":"HBYOXRNNWKRVRJ-AWQBSFGZSA-N","smiles":"CN1C2=NC=C(N=C2C(=O)N(C1=O)C)C(=O)N[C@@H](CCS(=O)C)C(=O)NC3=CC=CC=C3C(=O)OC","cluster_id":397,"node_id":357,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H24N6O7S/c1-27-17-16(20(31)28(2)22(27)33)24-15(11-23-17)19(30)26-14(9-10-36(4)34)18(29)25-13-8-6-5-7-12(13)21(32)35-3/h5-8,11,14H,9-10H2,1-4H3,(H,25,29)(H,26,30)/t14-,36?/m0/s1","m_plus_h":"517.1500","m_plus_na":"539.1319","origin_reference":{"doi":"10.1039/b910629d","pmid":20401392,"authors":"Meyer, Sven W; Mordhorst, Thorsten F; Lee, Choonghwan; Jensen, Paul R; Fenical, William; Köck, Matthias","title":"Penilumamide, a novel lumazine peptide isolated from the marine-derived fungus, Penicillium sp. CNL-338","journal":"Organic & Biomolecular Chemistry","year":2010,"volume":"8","issue":"9","pages":"2158-2163"},"origin_organism":{"id":436,"type":"Fungus","genus":"Penicillium","species":"sp. CNL-338","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/b910629d","structure_smiles":"CN1C2=NC=C(N=C2C(=O)N(C1=O)C)C(=O)N[C@@H](CCS(=O)C)C(=O)NC3=CC=CC=C3C(=O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001734"},{"external_db_name":"npmrd","external_db_code":"NP0009137"}],"classyfire":{"class":{"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."},"smiles":"COC(=O)c1ccccc1NC(=O)[C@H](CC[S+](C)[O-])NC(=O)c1cnc2n(C)c(=O)n(C)c(=O)c2n1","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=HBYOXRNNWKRVRJ-AWQBSFGZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["2-heteroaryl carboxamides","Acylaminobenzoic acid and derivatives","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Anilides","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Diazines","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Lactams","Lipids and lipid-like molecules","Methyl esters","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids and derivatives","N-arylamides","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Pteridines and derivatives","Pyrazine carboxylic acids and derivatives","Pyrazinecarboxamides","Pyrazines","Pyrimidines and pyrimidine derivatives","Pyrimidones","Secondary carboxylic acid amides","Sulfinyl compounds","Sulfoxides","Ureas","Vinylogous amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.","substituents":["Acylaminobenzoic acid or derivatives","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Benzoate ester","Pteridine","Anilide","Pyrazine carboxylic acid or derivatives","Pyrazinecarboxamide","2-heteroaryl carboxamide","Benzoyl","N-arylamide","Pyrimidone","Fatty amide","Fatty acyl","Pyrazine","Pyrimidine","Vinylogous amide","Methyl ester","Heteroaromatic compound","Secondary carboxylic acid amide","Urea","Sulfoxide","Carboxamide group","Lactam","Carboxylic acid ester","Sulfinyl compound","Organoheterocyclic compound","Azacycle","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Organopnictogen compound","Organic nitrogen compound","Organonitrogen compound","Organooxygen compound","Carbonyl group","Hydrocarbon derivative","Organic oxide","Organosulfur compound","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004361","name":"Acylaminobenzoic acid and derivatives","chemont_id":"CHEMONTID:0004361","description":"Derivatives of amino benzoic acid derivatives where the amine group is N-acylated."},"intermediate_nodes":[],"alternative_parents":[{"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/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001350","name":"Benzoic acid esters","chemont_id":"CHEMONTID:0001350","description":"Ester derivatives of benzoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000109","name":"Pteridines and derivatives","chemont_id":"CHEMONTID:0000109","description":"Polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form  pyrimido(4,5-b)pyrazine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002085","name":"Pyrazinecarboxamides","chemont_id":"CHEMONTID:0002085","description":"Compounds containing a pyrazine ring which bears a carboxamide."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000285","name":"Anilides","chemont_id":"CHEMONTID:0000285","description":"Organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004817","name":"2-heteroaryl carboxamides","chemont_id":"CHEMONTID:0004817","description":"Compounds containing a heteroaromatic ring that carries a carboxamide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003282","name":"N-arylamides","chemont_id":"CHEMONTID:0003282","description":"Organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000291","name":"Pyrimidones","chemont_id":"CHEMONTID:0000291","description":"Compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/C0000517","name":"Ureas","chemont_id":"CHEMONTID:0000517","description":"Compounds containing two amine groups joined by a carbonyl (C=O) functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000491","name":"Sulfoxides","chemont_id":"CHEMONTID:0000491","description":"Compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003130","name":"Sulfinyl compounds","chemont_id":"CHEMONTID:0003130","description":"Organic compounds containing a sulfinyl group with the general formula RS(=O)R' (R = organyl, R' = any atom but O)."},{"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/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/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/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."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","benzoate ester (CHEBI:36054)","pteridines (CHEBI:26373)","pyrazines (CHEBI:38314)","carboxamide (CHEBI:37622)","anilide (CHEBI:13248)","carbonyl compound (CHEBI:36586)","organic aromatic compound (CHEBI:33659)","aromatic amide (CHEBI:62733)","pyrimidone (CHEBI:38337)","fatty amide (CHEBI:29348)","enone (CHEBI:51689)","enamine (CHEBI:47989)","carboxylic ester (CHEBI:33308)","lactam (CHEBI:24995)","ureas (CHEBI:47857)","sulfoxide (CHEBI:35813)","sulfinic acid derivative (CHEBI:37784)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzenes (CHEBI:22712)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","pyrimidines (CHEBI:39447)","lipid (CHEBI:18059)","organosulfur compound (CHEBI:33261)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}