{"id":7124,"npaid":"NPA007124","original_name":"12-Acetoxy-13-epi-neoverrucosan-5-one","mol_formula":"C21H25BrO5","mol_weight":"437.3300","exact_mass":"436.0885","inchikey":"HEZKMHDIQHFUBS-PCMMCCAGSA-N","smiles":"CC1=C(C(=C2C(=C1)[C@H]3[C@H](CC[C@@]3(C)C(=O)COC(=O)C)C(C2=O)(C)C)O)Br","cluster_id":3214,"node_id":2444,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H25BrO5/c1-10-8-12-15(18(25)17(10)22)19(26)20(3,4)13-6-7-21(5,16(12)13)14(24)9-27-11(2)23/h8,13,16,25H,6-7,9H2,1-5H3/t13-,16-,21-/m0/s1","m_plus_h":"437.0958","m_plus_na":"459.0777","origin_reference":{"doi":"10.1039/c3ob41305e","pmid":23925673,"authors":"Singh, A Jonathan; Dattelbaum, Jonathan D; Field, Jessica J; Smart, Zlatka; Woolly, Ethan F; Barber, Jacqueline M; Heathcott, Rosemary; Miller, John H; Northcote, Peter T","title":"Structurally diverse hamigerans from the New Zealand marine sponge Hamigera tarangaensis: NMR-directed isolation, structure elucidation and antifungal activity","journal":"Organic & Biomolecular Chemistry","year":2013,"volume":"11","issue":"46","pages":"8041-8051"},"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":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/c3ob41305e","structure_smiles":"CC1=C(C(=C2C(=C1)[C@H]3[C@H](CC[C@@]3(C)C(=O)COC(=O)C)C(C2=O)(C)C)O)Br","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011995"}],"classyfire":{"class":{"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."},"smiles":"CC(=O)OCC(=O)[C@]1(C)CC[C@H]2[C@@H]1C1=CC(C)=C(Br)C(O)=C1C(=O)C2(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=HEZKMHDIQHFUBS-PCMMCCAGSA-N","subclass":null,"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Alpha-acyloxy carbonyl compounds","Alpha-acyloxy ketones","Aryl alkyl ketones","Aryl bromides","Aryl halides","Aryl ketones","Benzenoids","Bromophenols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Halophenols","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","O-bromophenols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organobromides","Organohalogen compounds","Organooxygen compounds","Phenols","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 tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.","substituents":["Tetralin","2-bromophenol","Aryl alkyl ketone","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","Alpha-acyloxy ketone","Aryl bromide","Aryl halide","Vinylogous acid","Carboxylic acid ester","Ketone","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organohalogen compound","Hydrocarbon derivative","Organic oxygen compound","Carbonyl group","Organic oxide","Organobromide","Organooxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003420","name":"Alpha-acyloxy ketones","chemont_id":"CHEMONTID:0003420","description":"Ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom)."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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":["bromophenol (CHEBI:33624)","aromatic ketone (CHEBI:76224)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","phenols (CHEBI:33853)","organobromine compound (CHEBI:37141)","enone (CHEBI:51689)","enol (CHEBI:33823)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","tetralins (CHEBI:36786)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","halophenol (CHEBI:38856)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Hamigerane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}