{"id":23121,"npaid":"NPA023121","original_name":"Trichophycin A","mol_formula":"C29H47ClO3","mol_weight":"479.1450","exact_mass":"478.3214","inchikey":"ORENNUJWZUSRAQ-UHFFFAOYSA-N","smiles":"CC(CCC(CC(=CCl)CC1=CC=CC=C1)O)CC(C)C(CCCCC(C)C(CC=C)O)O","cluster_id":7073,"node_id":4870,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H47ClO3/c1-5-11-28(32)23(3)12-9-10-15-29(33)24(4)18-22(2)16-17-27(31)20-26(21-30)19-25-13-7-6-8-14-25/h5-8,13-14,21-24,27-29,31-33H,1,9-12,15-20H2,2-4H3","m_plus_h":"479.3287","m_plus_na":"501.3106","origin_reference":{"doi":"10.3390/md15010010","pmid":28067831,"authors":"Bertin, Matthew J.; Wahome, Paul G.; Zimba, Paul V.; He, Haiyin; Moeller, Peter D. R.","title":"Trichophycin A, a cytotoxic linear polyketide isolated from a Trichodesmium thiebautii bloom","journal":"Marine Drugs","year":2017,"volume":"15","issue":"1","pages":null},"origin_organism":{"id":7784,"type":"Bacterium","genus":"Trichodesmium","species":"thiebautii","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":"10.3390/md15010010","structure_smiles":"CC(CCC(CC(=CCl)CC1=CC=CC=C1)O)CC(C)C(CCCCC(C)C(CC=C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00006678012%Trichophycin A%3"},{"external_db_name":"npmrd","external_db_code":"NP0016050"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"CC(CCC(O)CC(CC1=CC=CC=C1)=CCl)CC(C)C(O)CCCCC(C)C(O)CC=C","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=ORENNUJWZUSRAQ-UHFFFAOYSA-N","subclass":null,"ancestors":["Alcohols and polyols","Benzene and substituted derivatives","Benzenoids","Chemical entities","Chloroalkenes","Haloalkenes","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds","Polyols","Secondary alcohols","Vinyl chlorides","Vinyl halides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.","substituents":["Monocyclic benzene moiety","Secondary alcohol","Chloroalkene","Haloalkene","Vinyl halide","Vinyl chloride","Polyol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Organochloride","Organohalogen compound","Alcohol","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"intermediate_nodes":[],"alternative_parents":[{"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)."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","organochlorine compound (CHEBI:36683)","polyol (CHEBI:26191)","chloroalkene (CHEBI:36387)","organic molecule (CHEBI:72695)","benzenes (CHEBI:22712)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organohalogen compound (CHEBI:36684)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}