{"id":18301,"npaid":"NPA018301","original_name":"Bromosphaerone","mol_formula":"C20H30Br2O3","mol_weight":"478.2650","exact_mass":"476.0562","inchikey":"JGVFMEFXYFJJSK-KTPFSLFISA-N","smiles":"CC(C)[C@@H]1C=CC(=O)[C@@H]2[C@@]1(CC[C@]3([C@H]2[C@]([C@H](C[C@@H]3Br)O)(C)O)C)CBr","cluster_id":6027,"node_id":4220,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H30Br2O3/c1-11(2)12-5-6-13(23)16-17-18(3,7-8-20(12,16)10-21)14(22)9-15(24)19(17,4)25/h5-6,11-12,14-17,24-25H,7-10H2,1-4H3/t12-,14-,15-,16-,17-,18+,19+,20-/m0/s1","m_plus_h":"477.0635","m_plus_na":"499.0454","origin_reference":{"doi":"10.1021/np0002684","pmid":11520219,"authors":"Etahiri, S; Bultel-Poncé, V; Caux, C; Guyot, M","title":"New bromoditerpenes from the red alga Sphaerococcus coronopifolius","journal":"Journal of Natural Products","year":2001,"volume":"64","issue":"8","pages":"1024-1027"},"origin_organism":{"id":711,"type":"Bacterium","genus":"Staphylococcus","species":"aureus","taxon":{"id":392,"name":"Staphylococcus","rank":"genus","taxon_db":"lpsn","external_id":"516664","ncbi_id":1279,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":391,"name":"Staphylococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":90964}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np0002684","structure_smiles":"CC(C)[C@@H]1C=CC(=O)[C@@H]2[C@@]1(CC[C@]3([C@H]2[C@]([C@H](C[C@@H]3Br)O)(C)O)C)CBr","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003827"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},"smiles":"CC(C)[C@@H]1C=CC(=O)[C@H]2[C@@H]3[C@](C)(O)[C@@H](O)C[C@H](Br)[C@@]3(C)CC[C@]12CBr","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=JGVFMEFXYFJJSK-KTPFSLFISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000223","name":"Hydrophenanthrenes","chemont_id":"CHEMONTID:0000223","description":"A phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation."},"ancestors":["1,2-diols","Alcohols and polyols","Alkyl bromides","Alkyl halides","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Hydrocarbon derivatives","Hydrophenanthrenes","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organobromides","Organohalogen compounds","Organooxygen compounds","Phenanthrenes and derivatives","Polyols","Secondary alcohols","Tertiary alcohols"],"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 hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.","substituents":["Hydrophenanthrene","Cyclohexenone","Cyclic alcohol","Tertiary alcohol","1,2-diol","Secondary alcohol","Ketone","Organic oxygen compound","Organobromide","Organohalogen compound","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Alkyl halide","Alkyl bromide","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000223","name":"Hydrophenanthrenes","chemont_id":"CHEMONTID:0000223","description":"A phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001025","name":"Alkyl bromides","chemont_id":"CHEMONTID:0001025","description":"Organic compounds containing the alkyl bromide functional group with formula R-Br, where R is an alkyl group."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclohexenones (CHEBI:48953)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","organobromine compound (CHEBI:37141)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenanthrenes (CHEBI:25961)","chemical entity (CHEBI:24431)","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)","alcohol (CHEBI:30879)","organohalogen compound (CHEBI:36684)","haloalkane (CHEBI:24469)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Sphaerane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}