{"id":11060,"npaid":"NPA011060","original_name":"Hamigeran L","mol_formula":"C19H25BrO5","mol_weight":"413.3080","exact_mass":"412.0885","inchikey":"ZOSSDTMJKVYMOL-VWCVUJCZSA-N","smiles":"CC1=C(C(=C(C(=C1)[C@H]2[C@H](CC[C@@]2(C)CC(=O)O)C(C)C)C(=O)O)O)Br","cluster_id":4329,"node_id":1080,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H25BrO5/c1-9(2)11-5-6-19(4,8-13(21)22)15(11)12-7-10(3)16(20)17(23)14(12)18(24)25/h7,9,11,15,23H,5-6,8H2,1-4H3,(H,21,22)(H,24,25)/t11-,15-,19+/m1/s1","m_plus_h":"413.0958","m_plus_na":"435.0777","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(=C(C(=C1)[C@H]2[C@H](CC[C@@]2(C)CC(=O)O)C(C)C)C(=O)O)O)Br","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012003"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CC(C)[C@H]1CC[C@@](C)(CC(O)=O)[C@H]1C1=CC(C)=C(Br)C(O)=C1C(O)=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=ZOSSDTMJKVYMOL-VWCVUJCZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001549","name":"Monoterpenoids","chemont_id":"CHEMONTID:0001549","description":"Compounds containing a chain of two isoprene units."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","3-halobenzoic acids","3-halobenzoic acids and derivatives","Aromatic monoterpenoids","Aryl bromides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Benzoic acids","Benzoic acids and derivatives","Benzoyl derivatives","Bromobenzenes","Bromophenols","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cresols","Dicarboxylic acids and derivatives","Halobenzenes","Halobenzoic acids","Halobenzoic acids and derivatives","Halophenols","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Iridoids and derivatives","Lipids and lipid-like molecules","Meta cresols","Monocarboxylic acids and derivatives","Monocyclic monoterpenoids","Monoterpenoids","O-bromophenols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organobromides","Organohalogen compounds","Organooxygen compounds","Phenols","Prenol lipids","Salicylic acid and derivatives","Salicylic acids","Toluenes","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.","substituents":["Aromatic monoterpenoid","Hydroxybenzoic acid","11-noriridane monoterpenoid","Monocyclic monoterpenoid","Salicylic acid or derivatives","Salicylic acid","3-halobenzoic acid or derivatives","Halobenzoic acid or derivatives","3-halobenzoic acid","Halobenzoic acid","Benzoic acid","Benzoic acid or derivatives","Benzoyl","2-halophenol","M-cresol","2-bromophenol","Phenol","Bromobenzene","1-hydroxy-4-unsubstituted benzenoid","Toluene","Halobenzene","Monocyclic benzene moiety","Benzenoid","Aryl halide","Aryl bromide","Vinylogous acid","Carboxylic acid","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Organooxygen compound","Hydrocarbon derivative","Carbonyl group","Organohalogen compound","Organic oxide","Organic oxygen compound","Organobromide","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001565","name":"Iridoids and derivatives","chemont_id":"CHEMONTID:0001565","description":"Monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002514","name":"Salicylic acids","chemont_id":"CHEMONTID:0002514","description":"Ortho-hydroxylated benzoic acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003102","name":"3-halobenzoic acids","chemont_id":"CHEMONTID:0003102","description":"Benzoic acids carrying a halogen atom at the 3-position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001563","name":"Monocyclic monoterpenoids","chemont_id":"CHEMONTID:0001563","description":"Monoterpenoids containing 1 ring in the isoprene chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003097","name":"Halobenzoic acids","chemont_id":"CHEMONTID:0003097","description":"Benzoic acids carrying a halogen atom on the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002565","name":"Benzoic acids","chemont_id":"CHEMONTID:0002565","description":"Organic Compounds containing a benzene ring which bears at least one carboxyl group."},{"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/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane 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/C0001098","name":"Bromobenzenes","chemont_id":"CHEMONTID:0001098","description":"Organic compounds containing a bromine atom attached to a benzene ring."},{"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/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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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."},{"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."},{"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/C0001515","name":"Organobromides","chemont_id":"CHEMONTID:0001515","description":"Compounds containing a chemical bond between a carbon atom and a bromine atom."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxybenzoic acid (CHEBI:24676)","benzoic acids (CHEBI:22723)","organohalogen compound (CHEBI:36684)","monoterpenoid (CHEBI:25409)","bromophenol (CHEBI:33624)","hydroxytoluene (CHEBI:24751)","carbonyl compound (CHEBI:36586)","toluenes (CHEBI:27024)","phenols (CHEBI:33853)","organobromine compound (CHEBI:37141)","enone (CHEBI:51689)","enol (CHEBI:33823)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","iridoid monoterpenoid (CHEBI:50563)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organooxygen compound (CHEBI:36963)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","halophenol (CHEBI:38856)","methoxybenzene (CHEBI:51683)","haloarene (CHEBI:50887)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids (PR010207)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Hamigerane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}