{"id":12731,"npaid":"NPA012731","original_name":"Luminacin E3","mol_formula":"C26H38O9","mol_weight":"494.5810","exact_mass":"494.2516","inchikey":"LWPUWJBEMIDYKZ-HYIQBTHLSA-N","smiles":"CCCCC(C1C[C@H](C2([C@@H](O2)CC)[C@@H](O1)O)O)C(=O)C3=CC(=C(C(=C3O)C=O)O)C(C(C)C)OC","cluster_id":188,"node_id":176,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H38O9/c1-6-8-9-14(18-11-19(28)26(25(32)34-18)20(7-2)35-26)21(29)15-10-16(24(33-5)13(3)4)23(31)17(12-27)22(15)30/h10,12-14,18-20,24-25,28,30-32H,6-9,11H2,1-5H3/t14?,18?,19-,20+,24?,25-,26?/m1/s1","m_plus_h":"495.2589","m_plus_na":"517.2408","origin_reference":{"doi":"10.7164/antibiotics.53.579","pmid":10966073,"authors":"Naruse, Nobuaki; Kageyama-Kawase, Rena; Funahashi, Yasuhiro; Wakabayashi, Toshiaki; Watanabe, Yoshio; Sameshima, Tomohiro; Dobashi, Kazuyuki","title":"Luminacins: A family of capillary tube formation inhibitors from Streptomyces sp","journal":"Journal of Antibiotics","year":2000,"volume":"53","issue":"6","pages":"579-590"},"origin_organism":{"id":199,"type":"Bacterium","genus":"Streptomyces","species":"sp. Mer-VD1207","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":"10.7164/antibiotics.53.579","structure_smiles":"CCCCC(C1C[C@H](C2([C@@H](O2)CC)[C@@H](O1)O)O)C(=O)C3=CC(=C(C(=C3O)C=O)O)C(C(C)C)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003403"}],"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":"[H]C(OC)(C(C)C)C1=C(O)C(C=O)=C(O)C(=C1)C(=O)C([H])(CCCC)C1([H])C[C@@]([H])(O)C2(O[C@@]2([H])CC)[C@]([H])(O)O1","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=LWPUWJBEMIDYKZ-HYIQBTHLSA-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","Aldehydes","Alkyl-phenylketones","Aryl alkyl ketones","Aryl ketones","Aryl-aldehydes","Benzaldehydes","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoyl derivatives","Benzylethers","Butyrophenones","Carbonyl compounds","Chemical entities","Dialkyl ethers","Epoxides","Ethers","Hemiacetals","Hydrocarbon derivatives","Hydroxybenzaldehydes","Ketones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenols","Phenylketones","Phenylpropanes","Prenol lipids","Resorcinols","Secondary alcohols","Sesquiterpenoids","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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.","substituents":["Sesquiterpenoid","Alkyl-phenylketone","Butyrophenone","Phenylketone","Hydroxybenzaldehyde","Phenylpropane","Benzylether","Aryl alkyl ketone","Aryl ketone","Resorcinol","Benzoyl","Benzaldehyde","Aryl-aldehyde","Phenol","Benzenoid","Oxane","Monocyclic benzene moiety","Vinylogous acid","Secondary alcohol","Ketone","Hemiacetal","Oxacycle","Organoheterocyclic compound","Ether","Oxirane","Dialkyl ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aldehyde","Alcohol","Aromatic heteropolycyclic 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/C0004298","name":"Alkyl-phenylketones","chemont_id":"CHEMONTID:0004298","description":"Aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000350","name":"Butyrophenones","chemont_id":"CHEMONTID:0000350","description":"Compounds containing 1-phenylbutan-1-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002811","name":"Phenylpropanes","chemont_id":"CHEMONTID:0002811","description":"Organic compounds containing a phenylpropane moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003978","name":"Hydroxybenzaldehydes","chemont_id":"CHEMONTID:0003978","description":"Organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002542","name":"Benzylethers","chemont_id":"CHEMONTID:0002542","description":"Aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"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/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/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/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/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ketone (CHEBI:76224)","acetophenones (CHEBI:22187)","butanone (CHEBI:22951)","alkylbenzene (CHEBI:38976)","hydroxybenzaldehyde (CHEBI:24673)","benzyl ether (CHEBI:59859)","resorcinols (CHEBI:33572)","carbonyl compound (CHEBI:36586)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol (CHEBI:33823)","secondary alcohol (CHEBI:35681)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","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)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","aldehyde (CHEBI:17478)","arenecarbaldehyde (CHEBI:33855)","benzaldehydes (CHEBI:22698)","phenols (CHEBI:33853)","benzenediols (CHEBI:33570)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":true,"class_results":["Luminacins and derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}