{"id":901,"npaid":"NPA000901","original_name":"Sphaerolabdadiene-3,14-diol","mol_formula":"C20H33BrO2","mol_weight":"385.3860","exact_mass":"384.1664","inchikey":"UXNHALFPXFVTMG-UHFFFAOYSA-N","smiles":"CC1=CCC(C(C1CCC(C)(C=C)O)(C)CCC(C(=C)C)O)Br","cluster_id":630,"node_id":560,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H33BrO2/c1-7-19(5,23)12-10-16-15(4)8-9-18(21)20(16,6)13-11-17(22)14(2)3/h7-8,16-18,22-23H,1-2,9-13H2,3-6H3","m_plus_h":"385.1737","m_plus_na":"407.1556","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":"CC1=CCC(C(C1CCC(C)(C=C)O)(C)CCC(C(=C)C)O)Br","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003828"}],"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(O)CCC1(C)C(Br)CC=C(C)C1CCC(C)(O)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=UXNHALFPXFVTMG-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Alcohols and polyols","Alkyl bromides","Alkyl halides","Chemical entities","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organobromides","Organohalogen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols","Sesquiterpenoids","Tertiary alcohols"],"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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.","substituents":["Cyclofarsesane sesquiterpenoid","Megastigmane sesquiterpenoid","Sesquiterpenoid","Tertiary alcohol","Secondary alcohol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Organobromide","Organohalogen compound","Alkyl halide","Alkyl bromide","Alcohol","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organobromine compound (CHEBI:37141)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organohalogen compound (CHEBI:36684)","haloalkane (CHEBI:24469)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Dactylomelane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}