{"id":17402,"npaid":"NPA017402","original_name":"Nitropyrrolin C","mol_formula":"C19H29ClN2O3","mol_weight":"368.9050","exact_mass":"368.1867","inchikey":"LIQXVRBBAVQORU-IEBWSBKVSA-N","smiles":"CC(=CCCC(=CCC[C@](C)([C@@H](CC1=CNC(=C1)[N+](=O)[O-])O)Cl)C)C","cluster_id":2713,"node_id":2098,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H29ClN2O3/c1-14(2)7-5-8-15(3)9-6-10-19(4,20)17(23)11-16-12-18(21-13-16)22(24)25/h7,9,12-13,17,21,23H,5-6,8,10-11H2,1-4H3/t17-,19-/m1/s1","m_plus_h":"369.1940","m_plus_na":"391.1759","origin_reference":{"doi":"10.1021/np1006229","pmid":21090803,"authors":"Kwon, Hak Cheol; Espindola, Ana Paula D. M.; Park, Jin-Soo; Prieto-Davo, Alejandra; Rose, Mickea; Jensen, Paul R.; Fenical, William","title":"Nitropyrrolins A-E, cytotoxic farnesyl-α-nitropyrroles from a marine-derived bacterium within the actinomycete family streptomycetaceae","journal":"Journal of Natural Products","year":2010,"volume":"73","issue":"12","pages":"2047-2052"},"origin_organism":{"id":2880,"type":"Bacterium","genus":"Streptomyces","species":"sp. CNQ-509","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np1006229","structure_smiles":"CC(=CCCC(=CCC[C@](C)([C@@H](CC1=CNC(=C1)[N+](=O)[O-])O)Cl)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009577"}],"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)=CCCC(C)=CCC[C@@](C)(Cl)[C@H](O)CC1=CNC(=C1)[N+]([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=LIQXVRBBAVQORU-IEBWSBKVSA-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 chlorides","Alkyl halides","Allyl-type 1,3-dipolar organic compounds","Azacyclic compounds","C-nitro compounds","Chemical entities","Chlorohydrins","Halohydrins","Heteroaromatic compounds","Hydrocarbon derivatives","Lipids and lipid-like molecules","Nitroaromatic compounds","Organic 1,3-dipolar compounds","Organic compounds","Organic nitro compounds","Organic nitrogen compounds","Organic oxides","Organic oxoazanium compounds","Organic oxygen compounds","Organic zwitterions","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Prenol lipids","Propargyl-type 1,3-dipolar organic compounds","Pyrroles","Secondary alcohols","Sesquiterpenoids","Substituted pyrroles"],"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":["Farsesane sesquiterpenoid","Sesquiterpenoid","Nitroaromatic compound","Substituted pyrrole","Heteroaromatic compound","Pyrrole","Organic nitro compound","Secondary alcohol","C-nitro compound","Halohydrin","Chlorohydrin","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Allyl-type 1,3-dipolar organic compound","Organic oxoazanium","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organic zwitterion","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Alkyl halide","Alkyl chloride","Alcohol","Aromatic heteromonocyclic 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/C0004612","name":"Nitroaromatic compounds","chemont_id":"CHEMONTID:0004612","description":"C-nitro compounds where the nitro group is C-substituted with an aromatic group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/C0002608","name":"Chlorohydrins","chemont_id":"CHEMONTID:0002608","description":"Alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001508","name":"Organic oxoazanium compounds","chemont_id":"CHEMONTID:0001508","description":"Organic compounds comprising the oxoazanium cation, with the formula N+=O."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003610","name":"Organic zwitterions","chemont_id":"CHEMONTID:0003610","description":"Organic neutral compounds having formal unit electrical charges of opposite sign."},{"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/C0001026","name":"Alkyl chlorides","chemont_id":"CHEMONTID:0001026","description":"Organic compounds containing the alkyl chloride functional group with formula R-Cl , where R is an alkyl group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic compound (CHEBI:33655)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","organochlorine compound (CHEBI:36683)","alcohol (CHEBI:30879)","dipolar compound (CHEBI:51151)","nitrogen molecular entity (CHEBI:51143)","organooxygen compound (CHEBI:36963)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","zwitterion (CHEBI:27369)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","nitro compound (CHEBI:35715)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","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":["Farnesane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}