{"id":10998,"npaid":"NPA010998","original_name":"Roseobacticide C","mol_formula":"C18H13NO2S","mol_weight":"307.3740","exact_mass":"307.0667","inchikey":"VASZTHKPESRUTG-UHFFFAOYSA-N","smiles":"CSC1=CC=CC2=C(C(=O)OC2=C1)C3=CNC4=CC=CC=C43","cluster_id":518,"node_id":463,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H13NO2S/c1-22-11-5-4-7-13-16(9-11)21-18(20)17(13)14-10-19-15-8-3-2-6-12(14)15/h2-10,19H,1H3","m_plus_h":"308.0740","m_plus_na":"330.0559","origin_reference":{"doi":"10.1021/ja207172s","pmid":21928816,"authors":"Seyedsayamdost, Mohammad R.; Carr, Gavin; Kolter, Roberto; Clardy, Jon","title":"Roseobacticides: Small molecule modulators of an algal-bacterial symbiosis","journal":"Journal of the American Chemical Society","year":2011,"volume":"133","issue":"45","pages":"18343-18349"},"origin_organism":{"id":584,"type":"Bacterium","genus":"Phaeobacter","species":"gallaeciensis","taxon":{"id":43,"name":"Phaeobacter","rank":"genus","taxon_db":"lpsn","external_id":"516304","ncbi_id":302485,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":3,"name":"Alphaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28211},{"id":38,"name":"Rhodobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":204455},{"id":39,"name":"Rhodobacteraceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":31989}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja207172s","structure_smiles":"CSC1=CC=CC2=C(C(=O)OC2=C1)C3=CNC4=CC=CC=C43","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010331"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002936","name":"Cycloheptafurans","chemont_id":"CHEMONTID:0002936","description":"Organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. 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Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003863","name":"Alkylarylthioethers","chemont_id":"CHEMONTID:0003863","description":"Organosulfur compounds containing a thioether group that is substituted by an alkyl and an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indoles (CHEBI:24828)","aryl sulfide (CHEBI:35683)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","lactone (CHEBI:25000)","organosulfur compound (CHEBI:33261)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cycloheptafuran (CHEBI:39435)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic sulfide (CHEBI:16385)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tropolones and derivatives (Shikimate)"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Tropolones"]}}