{"id":19184,"npaid":"NPA019184","original_name":"3,3,8,8-tetramethyl-1,2,5,6-tetrathiocane","mol_formula":"C8H16S4","mol_weight":"240.4840","exact_mass":"240.0135","inchikey":"WUGMLVBDMFRMMU-UHFFFAOYSA-N","smiles":"CC1(CSSCC(SS1)(C)C)C","cluster_id":1012,"node_id":873,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C8H16S4/c1-7(2)5-9-10-6-8(3,4)12-11-7/h5-6H2,1-4H3","m_plus_h":"241.0208","m_plus_na":"263.0027","origin_reference":{"doi":"10.1021/jo070048w","pmid":17428096,"authors":"Sobik, Paul; Grunenberg, Joerg; Boeroeczky, Katalin; Laatsch, Hartmut; Wagner-Doebler, Irene; Schulz, Stefan","title":"Identification, synthesis, and conformation of tri- and tetrathiacycloalkanes from marine bacteria","journal":"Journal of Organic Chemistry","year":2007,"volume":"72","issue":"10","pages":"3776-3782"},"origin_organism":{"id":1139,"type":"Bacterium","genus":"Cytophaga","species":"sp. BIO137","taxon":{"id":349,"name":"Cytophaga","rank":"genus","taxon_db":"lpsn","external_id":"515462","ncbi_id":978,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":334,"name":"Bacteroidetes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":976},{"id":345,"name":"Cytophagia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":768503},{"id":346,"name":"Cytophagales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":768507},{"id":347,"name":"Cytophagaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":89373}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jo070048w","structure_smiles":"CC1(CSSCC(SS1)(C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006999"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002800","name":"Organic disulfides","chemont_id":"CHEMONTID:0002800","description":"Organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl)."},"smiles":"CC1(C)CSSCC(C)(C)SS1","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=WUGMLVBDMFRMMU-UHFFFAOYSA-N","subclass":null,"ancestors":["Chemical entities","Hydrocarbon derivatives","Organic compounds","Organic disulfides","Organoheterocyclic compounds","Organosulfur compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000004","name":"Organosulfur compounds","chemont_id":"CHEMONTID:0000004","description":"Organic compounds containing a carbon-sulfur bond."},"description":"This compound belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).","substituents":["Organic disulfide","Organoheterocyclic compound","Hydrocarbon derivative","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002800","name":"Organic disulfides","chemont_id":"CHEMONTID:0002800","description":"Organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},{"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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic heterocyclic compound (CHEBI:24532)","organic molecule (CHEBI:72695)","organic disulfide (CHEBI:35489)","chemical entity (CHEBI:24431)","organosulfur compound (CHEBI:33261)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}