{"id":9910,"npaid":"NPA009910","original_name":"Aspirochlorine","mol_formula":"C12H9ClN2O5S2","mol_weight":"360.8000","exact_mass":"359.9641","inchikey":"XMFSSFONDVHNFO-HOTUBEGUSA-N","smiles":"CON1C(=O)[C@H]2NC(=O)[C@]13[C@H](C4=CC(=C(C=C4O3)O)Cl)SS2","cluster_id":4049,"node_id":3013,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H9ClN2O5S2/c1-19-15-10(17)9-14-11(18)12(15)8(21-22-9)4-2-5(13)6(16)3-7(4)20-12/h2-3,8-9,16H,1H3,(H,14,18)/t8-,9-,12+/m0/s1","m_plus_h":"360.9714","m_plus_na":"382.9533","origin_reference":{"doi":"10.1016/s0040-4039(00)87270-6","pmid":null,"authors":"Sakata, Kanzo; Masago, Hajime; Sakurai, Akira; Takahashi, Nobutaka","title":"Isolation of aspirochlorine (= antibiotic A30641) possessing a novel dithiodiketopiperazine structure from Aspergillus Flavus","journal":"Tetrahedron Letters","year":1982,"volume":"23","issue":"20","pages":"2095-2098"},"origin_organism":{"id":1340,"type":"Fungus","genus":"Aspergillus","species":"flavus","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":"10.1016/s0040-4039(00)87270-6","structure_smiles":"CON1C(=O)[C@H]2NC(=O)[C@]13[C@H](C4=CC(=C(C=C4O3)O)Cl)SS2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001123"},{"external_db_name":"npmrd","external_db_code":"NP0078314"}],"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":"CON1C(=O)[C@H]2NC(=O)[C@@]11OC3=CC(O)=C(Cl)C=C3[C@@H]1SS2","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=XMFSSFONDVHNFO-HOTUBEGUSA-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":["1-hydroxy-2-unsubstituted benzenoids","2,5-dioxopiperazines","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Aryl chlorides","Aryl halides","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Coumarans","Diazinanes","Dioxopiperazines","Halophenols","Hydrocarbon derivatives","Lactams","Organic acids and derivatives","Organic compounds","Organic disulfides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Phenols","Piperazines","Secondary carboxylic acid amides","Thiodioxopiperazines"],"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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["thiocarbonyl compound (CHEBI:50492)","1-benzofurans (CHEBI:38830)","halophenol (CHEBI:38856)","phenols (CHEBI:33853)","organochlorine compound (CHEBI:36683)","carboxamide (CHEBI:37622)","organic disulfide (CHEBI:35489)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","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)","organic heteromonocyclic compound (CHEBI:25693)","piperazines (CHEBI:26144)","piperazinone (CHEBI:46846)","benzenoid aromatic compound (CHEBI:33836)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","organosulfur compound (CHEBI:33261)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","oxygen molecular entity (CHEBI:25806)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Peptide alkaloids"]}}