{"id":12218,"npaid":"NPA012218","original_name":"Xanthomonadin I","mol_formula":"C28H30Br2O3","mol_weight":"574.3530","exact_mass":"572.0562","inchikey":"BYOONNMUFDGRQH-FKBBIVLOSA-N","smiles":"CC(C)COC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C(/C1=CC(=C(C=C1)Br)OC)\\Br","cluster_id":4618,"node_id":3366,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H30Br2O3/c1-23(2)22-33-28(31)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25(29)24-19-20-26(30)27(21-24)32-3/h4-21,23H,22H2,1-3H3/b6-4+,7-5+,10-8+,11-9+,14-12+,15-13+,18-16+,25-17-","m_plus_h":"573.0635","m_plus_na":"595.0454","origin_reference":{"doi":"10.1016/s0040-4039(00)92565-6","pmid":null,"authors":"Andrewes, AG; Jenkins, CL; Starr, MP; Shepherd, J; Hope, H","title":"Structure of xanthomonadin I, a novel dibrominated aryl-polyene pigment produced by the bacterium Xanthomonas juglandis","journal":"Tetrahedron Letters","year":1976,"volume":"17","issue":"45","pages":"4023-4024"},"origin_organism":{"id":4434,"type":"Bacterium","genus":"Xanthomonas","species":"juglandis","taxon":{"id":152,"name":"Xanthomonas","rank":"genus","taxon_db":"lpsn","external_id":"516930","ncbi_id":338,"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":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":146,"name":"Lysobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":149,"name":"Lysobacteraceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(00)92565-6","structure_smiles":"CC(C)COC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C(/C1=CC(=C(C=C1)Br)OC)\\Br","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000840"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002341","name":"Phenol ethers","chemont_id":"CHEMONTID:0002341","description":"Aromatic compounds containing an ether group substituted with a benzene ring."},"smiles":"COC1=C(Br)C=CC(=C1)C(\\Br)=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C(=O)OCC(C)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=BYOONNMUFDGRQH-FKBBIVLOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},"ancestors":["Alkyl aryl ethers","Alpha,beta-unsaturated carboxylic esters","Anisoles","Aryl bromides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Bromoalkenes","Bromobenzenes","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enoate esters","Ethers","Fatty Acyls","Fatty acid esters","Haloalkenes","Halobenzenes","Hydrocarbon derivatives","Lipids and lipid-like molecules","Methoxybenzenes","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organobromides","Organohalogen compounds","Organooxygen compounds","Phenol ethers","Phenoxy compounds","Styrenes","Vinyl bromides","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 anisoles. 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