{"id":19407,"npaid":"NPA019407","original_name":"Haematocin","mol_formula":"C24H26N2O6S2","mol_weight":"502.6140","exact_mass":"502.1232","inchikey":"FPNHTLQJBSBNHG-KHTMQFLISA-N","smiles":"CC(=O)O[C@H]1C=CC=C2[C@@H]1N3C(=O)[C@@]4(CC5=CC=C[C@@H]([C@H]5N4C(=O)[C@@]3(C2)SC)OC(=O)C)SC","cluster_id":83,"node_id":78,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H26N2O6S2/c1-13(27)31-17-9-5-7-15-11-23(33-3)22(30)26-20-16(8-6-10-18(20)32-14(2)28)12-24(26,34-4)21(29)25(23)19(15)17/h5-10,17-20H,11-12H2,1-4H3/t17-,18-,19-,20-,23+,24+/m0/s1","m_plus_h":"503.1305","m_plus_na":"525.1124","origin_reference":{"doi":"10.7164/antibiotics.53.45","pmid":10724007,"authors":"Suzuki, Yoshikatsu; Takahashi, Hiroshi; Esumi, Yasuaki; Arie, Tsutomu; Morita, Tetsuichiro; Koshino, Hiroyuki; Uzawa, Jun; Uramoto, Masakazu; Yamaguchi, Isamu","title":"Haematocin, a new antifungal diketopiperazine produced by Nectria haematococca Berk. et Br. (880701a-1) causing Nectria blight disease on ornamental plants","journal":"Journal of Antibiotics","year":2000,"volume":"53","issue":"1","pages":"45-49"},"origin_organism":{"id":5530,"type":"Fungus","genus":"Nectria","species":"haematococca Berk. et Br. (880701a-1)","taxon":{"id":932,"name":"Nectria","rank":"genus","taxon_db":"mycobank","external_id":"3431","ncbi_id":5133,"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":921,"name":"Nectriaceae","rank":"family","taxon_db":"mycobank","external_id":"81059","ncbi_id":110618}]}},"syntheses":["10.1021/ja308429f"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.53.45","structure_smiles":"CC(=O)O[C@H]1C=CC=C2[C@@H]1N3C(=O)[C@@]4(CC5=CC=C[C@@H]([C@H]5N4C(=O)[C@@]3(C2)SC)OC(=O)C)SC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003200"}],"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":"CS[C@@]12CC3=CC=C[C@H](OC(C)=O)[C@H]3N1C(=O)[C@@]1(CC3=CC=C[C@H](OC(C)=O)[C@H]3N1C2=O)SC","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=FPNHTLQJBSBNHG-KHTMQFLISA-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":["2,5-dioxopiperazines","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkylthioethers","Diazinanes","Dicarboxylic acids and derivatives","Dioxopiperazines","Hydrocarbon derivatives","Indoles and derivatives","Lactams","N-alkylpiperazines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Piperazines","Pyrrolidines","Sulfenyl compounds","Tertiary carboxylic acid amides","Thiodioxopiperazines","Thioethers","Thiohemiaminal 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.","substituents":["Alpha-amino acid or derivatives","Indole or derivatives","Thiodioxopiperazine","Dioxopiperazine","2,5-dioxopiperazine","N-alkylpiperazine","1,4-diazinane","Dicarboxylic acid or derivatives","Piperazine","Pyrrolidine","Tertiary carboxylic acid amide","Carboxamide group","Carboxylic acid ester","Lactam","Azacycle","Sulfenyl compound","Dialkylthioether","Organoheterocyclic compound","Thioether","Hemithioaminal","Organic nitrogen compound","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organic oxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001732","name":"Thiodioxopiperazines","chemont_id":"CHEMONTID:0001732","description":"Compounds containing a piperazine ring which bears two ketone groups and a sulfanyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003357","name":"N-alkylpiperazines","chemont_id":"CHEMONTID:0003357","description":"Organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which 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/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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001666","name":"Thiohemiaminal derivatives","chemont_id":"CHEMONTID:0001666","description":"Compounds containing the thiohemiaminal group with the general structure R1SC(R2)(R3)N(R4)R5 (R1-R5=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/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indoles (CHEBI:24828)","thiocarbonyl compound (CHEBI:50492)","N-alkylpiperazine (CHEBI:46845)","dicarboxylic acid (CHEBI:35692)","pyrrolidines (CHEBI:38260)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","carboxylic ester (CHEBI:33308)","organosulfur compound (CHEBI:33261)","organonitrogen heterocyclic compound (CHEBI:38101)","aliphatic sulfide (CHEBI:22327)","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)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","piperazines (CHEBI:26144)","piperazinone (CHEBI:46846)","amide (CHEBI:32988)","organic sulfide (CHEBI:16385)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Isocoumarins"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Coumarins"]}}