{"id":23604,"npaid":"NPA023604","original_name":"Necthreonin A","mol_formula":"C53H95N11O13","mol_weight":"1094.4070","exact_mass":"1093.7111","inchikey":"OUYPVHQJZQZJSV-SJEQYAIMSA-N","smiles":"CC[C@H](C)[C@@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@](C)(CC)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)CO)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)C","cluster_id":263,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C53H95N11O13/c1-18-31(9)40(60-42(69)32(10)55-48(75)51(13,14)61-43(70)36(24-29(5)6)56-34(12)67)47(74)62-52(15,16)50(77)64-22-20-21-38(64)45(72)58-37(25-30(7)8)44(71)63-53(17,19-2)49(76)54-26-39(68)59-41(33(11)66)46(73)57-35(27-65)23-28(3)4/h28-33,35-38,40-41,65-66H,18-27H2,1-17H3,(H,54,76)(H,55,75)(H,56,67)(H,57,73)(H,58,72)(H,59,68)(H,60,69)(H,61,70)(H,62,74)(H,63,71)/t31-,32-,33+,35-,36-,37-,38-,40-,41-,53-/m0/s1","m_plus_h":"1094.7184","m_plus_na":"1116.7003","origin_reference":{"doi":"10.1016/j.phytochem.2017.07.004","pmid":28772192,"authors":"Sica, Vincent P.; Rees, Evan R.; Raja, Huzefa A.; Rivera-Chávez, José; Burdette, Joanna E.; Pearce, Cedric J.; Oberlies, Nicholas H.","title":"In situ mass spectrometry monitoring of fungal cultures led to the identification of four peptaibols with a rare threonine residue","journal":"Phytochemistry","year":2017,"volume":"143","issue":null,"pages":"45-53"},"origin_organism":{"id":8135,"type":"Fungus","genus":"Nectriopsis","species":"sp. MSX53554","taxon":{"id":960,"name":"Nectriopsis","rank":"genus","taxon_db":"mycobank","external_id":"3434","ncbi_id":29865,"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},{"id":953,"name":"Bionectriaceae","rank":"family","taxon_db":"mycobank","external_id":"82088","ncbi_id":103887}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2017.07.004","structure_smiles":"CC[C@H](C)[C@@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@](C)(CC)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)CO)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016837"}],"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":"[H][C@](C)(O)[C@]([H])(N=C(O)CN=C(O)[C@](C)(CC)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]1([H])CCCN1C(=O)C(C)(C)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)C(C)(C)N=C(O)[C@]([H])(CC(C)C)N=C(C)O)[C@@]([H])(C)CC)C(O)=N[C@]([H])(CO)CC(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=OUYPVHQJZQZJSV-SJEQYAIMSA-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":["Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Secondary alcohols","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","Tertiary carboxylic acid amide","Pyrrolidine","Secondary alcohol","Carboxamide group","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aliphatic heteromonocyclic 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/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/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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."},{"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":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","N-acylpyrrolidine (CHEBI:46766)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","dipolar compound (CHEBI:51151)","carboximidic acid (CHEBI:48378)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}