{"id":21650,"npaid":"NPA021650","original_name":"Acremopeptin","mol_formula":"C70H121N16O14+","mol_weight":"1410.8360","exact_mass":"1409.9243","inchikey":"NDXPPLCPMJEQJG-UHFFFAOYSA-O","smiles":"CCC(C)(C(=O)NCCC(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(CC)C(=O)NC(CC(C)C)CN2CCC[N+]3=C2CCC3)NC(=O)C(C)(CC)NC(=O)C4CCCN4C(=O)C","cluster_id":2425,"node_id":1824,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C70H120N16O14/c1-22-67(18,82-60(99)69(20,24-3)76-51(90)46-30-26-38-85(46)44(7)87)57(96)71-34-33-48(88)72-41-49(89)74-62(8,9)53(92)77-65(14,15)56(95)81-70(21,25-4)59(98)80-64(12,13)54(93)78-63(10,11)55(94)79-66(16,17)61(100)86-39-27-31-47(86)52(91)75-68(19,23-2)58(97)73-45(40-43(5)6)42-84-37-29-36-83-35-28-32-50(83)84/h43,45-47H,22-42H2,1-21H3,(H11-,71,72,73,74,75,76,77,78,79,80,81,82,88,89,90,91,92,93,94,95,96,97,98,99)/p+1","m_plus_h":"1410.9316","m_plus_na":"1432.9135","origin_reference":{"doi":"10.1038/ja.2017.15","pmid":28196979,"authors":"Iijima, Masatomi; Amemiya, Masahide; Sawa, Ryuichi; Kubota, Yumiko; Kunisada, Takao; Momose, Isao; Kawada, Manabu; Shibasaki, Masakatsu","title":"Acremopeptin, a new peptaibol from Acremonium sp. PF1450","journal":"Journal of Antibiotics","year":2017,"volume":"70","issue":"6","pages":"791-794"},"origin_organism":{"id":6774,"type":"Fungus","genus":"Acremonium","species":"sp. PF1450","taxon":{"id":900,"name":"Acremonium","rank":"genus","taxon_db":"mycobank","external_id":"7028","ncbi_id":159075,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2017.15","structure_smiles":"CCC(C)(C(=O)NCCC(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(CC)C(=O)NC(CC(C)C)CN2CCC[N+]3=C2CCC3)NC(=O)C(C)(CC)NC(=O)C4CCCN4C(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016174"}],"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":"CCC(C)(N=C(O)C1CCCN1C(=O)C(C)(C)N=C(O)C(C)(C)N=C(O)C(C)(C)N=C(O)C(C)(CC)N=C(O)C(C)(C)N=C(O)C(C)(C)N=C(O)CN=C(O)CCN=C(O)C(C)(CC)N=C(O)C(C)(CC)N=C(O)C1CCCN1C(C)=O)C(O)=NC(CC(C)C)CN1CCC[N+]2=C1CCC2","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=NDXPPLCPMJEQJG-UHFFFAOYSA-O","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":["Acetamides","Alpha amino acid amides","Alpha amino acids and derivatives","Amidines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboxamidines","Carboximidamides","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Diazines","Hydrocarbon derivatives","Hydropyrimidines","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","Organic acids and derivatives","Organic cations","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Pyrimidines and pyrimidine derivatives","Pyrrolidines","Pyrrolines","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 peptides. These are 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.","substituents":["Alpha peptide","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Alpha-amino acid or derivatives","N-acylpyrrolidine","1,4,5,6-tetrahydropyrimidine","Hydropyrimidine","Acetamide","Tertiary carboxylic acid amide","Pyrroline","Pyrrolidine","Carboxamide group","Azacycle","Organoheterocyclic compound","Carboximidamide","Carboximidic acid derivative","Carboximidic acid","Carboxylic acid amidine","Amidine","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Organic cation","Aliphatic heteropolycyclic compound"],"direct_parent":{"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."},"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/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/C0002202","name":"Hydropyrimidines","chemont_id":"CHEMONTID:0002202","description":"Compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.)."},{"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/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/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001045","name":"Carboxamidines","chemont_id":"CHEMONTID:0001045","description":"Carboxylic acid derivatives containing the amidine group."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003609","name":"Organic cations","chemont_id":"CHEMONTID:0003609","description":"Organic compounds with a positive electric charge."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","N-acylpyrrolidine (CHEBI:46766)","pyrimidines (CHEBI:39447)","carboxamide (CHEBI:37622)","pyrroline (CHEBI:23763)","acetamides (CHEBI:22160)","carboximidic acid (CHEBI:48378)","organonitrogen compound (CHEBI:35352)","carboxamidine (CHEBI:35359)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic cation (CHEBI:25697)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","diazines (CHEBI:38313)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amidine (CHEBI:2634)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}