{"id":27278,"npaid":"NPA027278","original_name":"Trichophycin D","mol_formula":"C20H32Cl2O2","mol_weight":"375.3800","exact_mass":"374.1779","inchikey":"FHIUEIGHOUMYJW-AUHSEPBUSA-N","smiles":"C#CCCC/C(=C\\Cl)C[C@H](O)CC[C@@H](C)C[C@@H](C)[C@@H](O)C/C=C/Cl","cluster_id":7073,"node_id":4870,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H32Cl2O2/c1-4-5-6-8-18(15-22)14-19(23)11-10-16(2)13-17(3)20(24)9-7-12-21/h1,7,12,15-17,19-20,23-24H,5-6,8-11,13-14H2,2-3H3/b12-7+,18-15+/t16-,17-,19-,20+/m1/s1","m_plus_h":"375.1852","m_plus_na":"397.1671","origin_reference":{"doi":"10.1021/acs.joc.8b02070","pmid":30280904,"authors":"Bertin MJ; Saurí J; Liu Y; Via CW; Roduit AF; Williamson RT","title":"Trichophycins B-F, Chlorovinylidene-Containing Polyketides Isolated from a Cyanobacterial Bloom.","journal":"Journal of Organic Chemistry","year":2018,"volume":"83","issue":"21","pages":"13256-13266"},"origin_organism":{"id":463,"type":"Bacterium","genus":"Trichodesmium","species":"sp.","taxon":{"id":489,"name":"Trichodesmium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1205,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":486,"name":"Microcoleaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892252}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.joc.8b02070","structure_smiles":"C#CCCC/C(=C\\Cl)C[C@H](O)CC[C@@H](C)C[C@@H](C)[C@@H](O)C/C=C/Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018798"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"[H]\\C(Cl)=C(\\[H])C[C@]([H])(O)[C@]([H])(C)C[C@]([H])(C)CC[C@@]([H])(O)C\\C(CCCC#C)=C(/[H])Cl","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=FHIUEIGHOUMYJW-AUHSEPBUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000129","name":"Alcohols and polyols","chemont_id":"CHEMONTID:0000129","description":"Organic compounds in which at least one hydroxyl functional group (-OH) is bound to a carbon atom, usually connected to other carbon or hydrogen atoms."},"ancestors":["Acetylides","Alcohols and polyols","Chemical entities","Chloroalkenes","Haloalkenes","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds","Secondary alcohols","Vinyl chlorides","Vinyl halides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).","substituents":["Secondary alcohol","Acetylide","Chloroalkene","Haloalkene","Vinyl halide","Vinyl chloride","Hydrocarbon derivative","Organochloride","Organohalogen compound","Aliphatic acyclic compound"],"direct_parent":{"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)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002863","name":"Vinyl chlorides","chemont_id":"CHEMONTID:0002863","description":"Vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003905","name":"Chloroalkenes","chemont_id":"CHEMONTID:0003905","description":"Compounds derived from an alkene by replacing a hydrogen atom with a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004478","name":"Acetylides","chemont_id":"CHEMONTID:0004478","description":"Compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.g. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine 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 acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organochlorine compound (CHEBI:36683)","chloroalkene (CHEBI:36387)","acetylide (CHEBI:73478)","organic molecule (CHEBI:72695)","secondary alcohol (CHEBI:35681)","chemical entity (CHEBI:24431)","organohalogen compound (CHEBI:36684)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Fatty alcohols"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty acyls"]}}