{"id":8702,"npaid":"NPA008702","original_name":"Hamigeran B","mol_formula":"C18H21BrO3","mol_weight":"365.2670","exact_mass":"364.0674","inchikey":"LJUSWSWJFIZLDY-AJAPIDPKSA-N","smiles":"CC1=C(C(=C2C(=C1)[C@H]3[C@H](CC[C@]3(C(=O)C2=O)C)C(C)C)O)Br","cluster_id":1506,"node_id":1238,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H21BrO3/c1-8(2)10-5-6-18(4)13(10)11-7-9(3)14(19)15(20)12(11)16(21)17(18)22/h7-8,10,13,20H,5-6H2,1-4H3/t10-,13-,18-/m1/s1","m_plus_h":"365.0747","m_plus_na":"387.0566","origin_reference":{"doi":"10.1021/np9903494","pmid":null,"authors":"Wellington, Keri D; Cambie, Richard C; Rutledge, Peter S; Bergquist, Patricia R","title":"Chemistry of Sponges. 19. Novel Bioactive Metabolites from Hamigera t arangaensis","journal":"Journal of Natural Products","year":2000,"volume":"63","issue":"1","pages":"79-85"},"origin_organism":{"id":1433,"type":"Fungus","genus":"Hamigera","species":"tarangaensis","taxon":{"id":1246,"name":"Hamigera","rank":"genus","taxon_db":"mycobank","external_id":"2215","ncbi_id":39196,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":["10.1002/anie.200351519","10.1021/ja0497025","10.1002/chem.200802309","10.1021/acs.orglett.8b01490"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np9903494","structure_smiles":"CC1=C(C(=C2C(=C1)[C@H]3[C@H](CC[C@]3(C(=O)C2=O)C)C(C)C)O)Br","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0029040"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},"smiles":"CC(C)[C@H]1CC[C@]2(C)[C@H]1C1=CC(C)=C(Br)C(O)=C1C(=O)C2=O","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=LJUSWSWJFIZLDY-AJAPIDPKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000153","name":"Naphthoquinones","chemont_id":"CHEMONTID:0000153","description":"Compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone)."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Aryl bromides","Aryl halides","Aryl ketones","Benzenoids","Bromophenols","Carbonyl compounds","Chemical entities","Cyclic ketones","Halophenols","Hydrocarbon derivatives","Ketones","Naphthalenes","Naphthoquinones","O-bromophenols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organobromides","Organohalogen compounds","Organooxygen compounds","Phenols","Quinones","Tetralins","Vinylogous acids"],"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 naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).","substituents":["Naphthoquinone","Tetralin","2-halophenol","Aryl ketone","Quinone","2-bromophenol","1-hydroxy-4-unsubstituted benzenoid","Phenol","Aryl bromide","Aryl halide","Vinylogous acid","Ketone","Organobromide","Organooxygen compound","Hydrocarbon derivative","Carbonyl group","Organic oxide","Organic oxygen compound","Organohalogen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000153","name":"Naphthoquinones","chemont_id":"CHEMONTID:0000153","description":"Compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002768","name":"O-bromophenols","chemont_id":"CHEMONTID:0002768","description":"Bromophenols carrying a iodine at the C2 position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001029","name":"Aryl bromides","chemont_id":"CHEMONTID:0001029","description":"Organic compounds containing the acyl bromide functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001515","name":"Organobromides","chemont_id":"CHEMONTID:0001515","description":"Compounds containing a chemical bond between a carbon atom and a bromine 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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tetralins (CHEBI:36786)","quinone (CHEBI:36141)","bromophenol (CHEBI:33624)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","organobromine compound (CHEBI:37141)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","naphthoquinone (CHEBI:25481)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","halophenol (CHEBI:38856)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","organic acid (CHEBI:64709)","naphthalenes (CHEBI:25477)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Naphthalenes and naphthoquinones (PK1302)"]},"npclassifier":{"isglycoside":false,"class_results":["Hamigerane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}