{"id":27276,"npaid":"NPA027276","original_name":"Trichophycin B","mol_formula":"C24H33ClO4","mol_weight":"420.9770","exact_mass":"420.2067","inchikey":"BANUALHDPUSWKA-QXPVXGLLSA-N","smiles":"COC1=CC(=O)O[C@H]([C@H](C)C[C@H](C)CC[C@@H](O)C/C(=C/Cl)CC2=CC=CC=C2)C1","cluster_id":8245,"node_id":5600,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H33ClO4/c1-17(11-18(2)23-14-22(28-3)15-24(27)29-23)9-10-21(26)13-20(16-25)12-19-7-5-4-6-8-19/h4-8,15-18,21,23,26H,9-14H2,1-3H3/b20-16+/t17-,18-,21-,23+/m1/s1","m_plus_h":"421.2140","m_plus_na":"443.1959","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":"COC1=CC(=O)O[C@H]([C@H](C)C[C@H](C)CC[C@@H](O)C/C(=C/Cl)CC2=CC=CC=C2)C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00006678007%Trichophycin B%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00011427548%Trichophycin B - Na+ adduct%3"},{"external_db_name":"npmrd","external_db_code":"NP0018796"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},"smiles":"[H]\\C(Cl)=C(\\CC1=CC=CC=C1)C[C@]([H])(O)CC[C@@]([H])(C)C[C@@]([H])(C)[C@]1([H])CC(OC)=CC(=O)O1","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=BANUALHDPUSWKA-QXPVXGLLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chloroalkenes","Dihydropyranones","Enoate esters","Haloalkenes","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Pyranones and derivatives","Pyrans","Secondary alcohols","Vinyl chlorides","Vinyl halides","Vinylogous esters"],"superclass":{"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."},"description":"This compound belongs to the class of organic compounds known as dihydropyranones. 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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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","organochlorine compound (CHEBI:36683)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","chloroalkene (CHEBI:36387)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyranone (CHEBI:37963)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","organohalogen compound (CHEBI:36684)","pyrans (CHEBI:26407)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}