{"id":24874,"npaid":"NPA024874","original_name":"Rhizoxin","mol_formula":"C35H47NO9","mol_weight":"625.7590","exact_mass":"625.3251","inchikey":"OWPCHSCAPHNHAV-QIPOKPRISA-N","smiles":"C[C@@H]1/C=C/[C@@H]2[C@](O2)([C@H](C[C@H](OC(=O)[C@H]3[C@@H](O3)C[C@@H]4C[C@H]1OC(=O)C4)[C@H](C)[C@H](/C(=C/C=C/C(=C/C5=COC(=N5)C)/C)/C)OC)O)C","cluster_id":2581,"node_id":2015,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30-,32+,33-,35-/m1/s1","m_plus_h":"626.3324","m_plus_na":"648.3143","origin_reference":{"doi":"10.7164/antibiotics.37.354","pmid":6547134,"authors":"Iwasaki S; Kobayashi H; Furukawa J; Namikoshi M; Okuda S; Sato Z; Matsuda I; Noda T","title":"Studies on macrocyclic lactone antibiotics. VII. Structure of a phytotoxin \"rhizoxin\" produced by Rhizopus chinensis.","journal":"Journal of Antibiotics","year":1984,"volume":"37","issue":"4","pages":"354-362"},"origin_organism":{"id":8852,"type":"Bacterium","genus":"Burkholderia","species":"rhizoxinica","taxon":{"id":56,"name":"Burkholderia","rank":"genus","taxon_db":"lpsn","external_id":"515281","ncbi_id":32008,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":50,"name":"Betaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28216},{"id":51,"name":"Burkholderiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":80840},{"id":55,"name":"Burkholderiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":119060}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.37.354","structure_smiles":"C[C@@H]1/C=C/[C@@H]2[C@](O2)([C@H](C[C@H](OC(=O)[C@H]3[C@@H](O3)C[C@@H]4C[C@H]1OC(=O)C4)[C@H](C)[C@H](/C(=C/C=C/C(=C/C5=COC(=N5)C)/C)/C)OC)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001112"},{"external_db_name":"npmrd","external_db_code":"NP0021879"}],"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":"CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\\C=C\\[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1)C(\\C)=C\\C=C\\C(\\C)=C\\C1=COC(C)=N1","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=OWPCHSCAPHNHAV-QIPOKPRISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"ancestors":["2,4-disubstituted oxazoles","Alcohols and polyols","Aromatic monoterpenoids","Azacyclic compounds","Azoles","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Delta valerolactones","Dialkyl ethers","Dicarboxylic acids and derivatives","Epoxides","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Monoterpenoids","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Oxazoles","Phenylpropanoids and polyketides","Prenol lipids","Secondary alcohols","Terpene lactones"],"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 terpene lactones. These are prenol lipids containing a lactone ring.","substituents":["Terpene lactone","Macrolide","Aromatic monoterpenoid","Monoterpenoid","2,4-disubstituted 1,3-oxazole","Delta valerolactone","Delta_valerolactone","Oxane","Dicarboxylic acid or derivatives","Heteroaromatic compound","Azole","Oxazole","Carboxylic acid ester","Secondary alcohol","Lactone","Azacycle","Oxacycle","Organoheterocyclic compound","Carboxylic acid derivative","Dialkyl ether","Oxirane","Ether","Hydrocarbon derivative","Alcohol","Organic oxide","Organooxygen compound","Carbonyl group","Organic nitrogen compound","Organonitrogen compound","Organic oxygen compound","Organopnictogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},{"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/C0002638","name":"2,4-disubstituted oxazoles","chemont_id":"CHEMONTID:0002638","description":"Compounds containing an oxazole ring substituted at positions 2 and 4 only. Oxazole is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001244","name":"Delta valerolactones","chemont_id":"CHEMONTID:0001244","description":"Cyclic organic compounds containing an oxan-2- one moiety."},{"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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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/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/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":[{"source":"CHEBI","source_id":"CHEBI:72590","annotations":["1,3-oxazoles","epoxide","macrolide antibiotic"]}],"predicted_chebi_terms":["macrolide (CHEBI:25106)","monoterpenoid (CHEBI:25409)","oxazole (CHEBI:35790)","delta-lactone (CHEBI:18946)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","terpene lactone (CHEBI:37668)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","lactone (CHEBI:25000)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)","C10 isoprenoids (monoterpenes) (PR0102)","Dicarboxylic acids (FA0117)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Rhizoxins"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Macrolides"]}}