{"id":27277,"npaid":"NPA027277","original_name":"Trichophycin C","mol_formula":"C22H32Cl2O2","mol_weight":"399.4020","exact_mass":"398.1779","inchikey":"SJNVRGHRZJFALE-COCHCKKMSA-N","smiles":"C[C@H](CC[C@@H](O)C/C(=C/Cl)CC1=CC=CC=C1)C[C@@H](C)[C@@H](O)C/C=C/Cl","cluster_id":7073,"node_id":4870,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H32Cl2O2/c1-17(13-18(2)22(26)9-6-12-23)10-11-21(25)15-20(16-24)14-19-7-4-3-5-8-19/h3-8,12,16-18,21-22,25-26H,9-11,13-15H2,1-2H3/b12-6+,20-16+/t17-,18-,21-,22+/m1/s1","m_plus_h":"399.1852","m_plus_na":"421.1671","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[C@H](CC[C@@H](O)C/C(=C/Cl)CC1=CC=CC=C1)C[C@@H](C)[C@@H](O)C/C=C/Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00011427491%isotrichophycin C/trichophycin C%3"},{"external_db_name":"npmrd","external_db_code":"NP0018797"}],"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":"[H]\\C(Cl)=C(\\[H])C[C@]([H])(O)[C@]([H])(C)C[C@]([H])(C)CC[C@@]([H])(O)C\\C(CC1=CC=CC=C1)=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=SJNVRGHRZJFALE-COCHCKKMSA-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","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. 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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)","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)","polyol (CHEBI:26191)","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"]}}