{"id":19991,"npaid":"NPA019991","original_name":"Spirogliotoxin","mol_formula":"C13H16N2O4S2","mol_weight":"328.4150","exact_mass":"328.0551","inchikey":"XSLRYBHITZPVBL-RBJBARPLSA-N","smiles":"CS[C@@]1(C(=O)N[C@@]2(CC3=CC=C[C@@H]([C@H]3S2)O)C(=O)N1)CO","cluster_id":6367,"node_id":3159,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H16N2O4S2/c1-20-13(6-16)11(19)14-12(10(18)15-13)5-7-3-2-4-8(17)9(7)21-12/h2-4,8-9,16-17H,5-6H2,1H3,(H,14,19)(H,15,18)/t8-,9-,12+,13+/m0/s1","m_plus_h":"329.0624","m_plus_na":"351.0443","origin_reference":{"doi":"10.1002/cbdv.201100061","pmid":22344914,"authors":"Wang, Yu; Li, Zhan-Lin; Bai, Jiao; Zhang, Li-Min; Wu, Xin; Zhang, Lin; Pei, Yue-Hu; Jing, Yong-Kui; Hua, Hui-Ming","title":"2,5-Diketopiperazines from the Marine-Derived Fungus Aspergillus fumigatus YK-7","journal":"Chemistry and Biodiversity","year":2012,"volume":"9","issue":"2","pages":"385-393"},"origin_organism":{"id":2427,"type":"Fungus","genus":"Aspergillus","species":"fumigatus YK-7","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":"10.1002/cbdv.201100061","structure_smiles":"CS[C@@]1(C(=O)N[C@@]2(CC3=CC=C[C@@H]([C@H]3S2)O)C(=O)N1)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010654"}],"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@@]1(CO)NC(=O)[C@]2(CC3=CC=C[C@H](O)[C@H]3S2)NC1=O","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=XSLRYBHITZPVBL-RBJBARPLSA-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","Alcohols and polyols","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 acids and derivatives","Chemical entities","Dialkylthioethers","Diazinanes","Dioxopiperazines","Hydrocarbon derivatives","Lactams","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","Primary alcohols","Secondary alcohols","Secondary carboxylic acid amides","Sulfenyl compounds","Thiodioxopiperazines","Thioethers","Thiohemiaminal derivatives","Thiolanes"],"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. 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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":["thiocarbonyl compound (CHEBI:50492)","tetrahydrothiophenes (CHEBI:48224)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","organosulfur compound (CHEBI:33261)","aliphatic sulfide (CHEBI:22327)","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)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","piperazines (CHEBI:26144)","piperazinone (CHEBI:46846)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic sulfide (CHEBI:16385)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Thiodiketopiperazine alkaloids"],"pathway_results":["Alkaloids","Amino acids and Peptides"],"superclass_results":["Peptide alkaloids"]}}