{"id":18730,"npaid":"NPA018730","original_name":"Rhizoxin M1","mol_formula":"C35H49NO9","mol_weight":"627.7750","exact_mass":"627.3407","inchikey":"SYVYSCPBRIHWQE-VRAWKDPKSA-N","smiles":"C[C@@H]1/C=C\\[C@@H]2C(O2)([C@H](CC(OC(=O)/C=C\\C[C@H](CC1O)CC(=O)OC)[C@H](C)[C@H](/C(=C/C=C/C(=C/C3=COC(=N3)C)/C)/C)O)O)C","cluster_id":2581,"node_id":2015,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(41)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-33(40)42-7)12-9-13-32(39)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38,41H,12,17-19H2,1-7H3/b10-8+,13-9-,15-14-,21-16+,23-11+/t22-,24+,26-,28?,29?,30+,31-,34+,35?/m1/s1","m_plus_h":"628.3480","m_plus_na":"650.3299","origin_reference":{"doi":"10.1021/ja062953o","pmid":16939276,"authors":"Scherlach, Kirstin; Partida-Martinez, Laila P.; Dahse, Hans-Martin; Hertweck, Christian","title":"Antimitotic Rhizoxin Derivatives from a Cultured Bacterial Endosymbiont of the Rice Pathogenic Fungus Rhizopus microsporus","journal":"Journal of the American Chemical Society","year":2006,"volume":"128","issue":"35","pages":"11529-11536"},"origin_organism":{"id":2751,"type":"Bacterium","genus":"Burkholderia","species":"sp.","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":"10.1021/ja062953o","structure_smiles":"C[C@@H]1/C=C\\[C@@H]2C(O2)([C@H](CC(OC(=O)/C=C\\C[C@H](CC1O)CC(=O)OC)[C@H](C)[C@H](/C(=C/C=C/C(=C/C3=COC(=N3)C)/C)/C)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006542"}],"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(=C(/[H])\\C(\\C)=C(/[H])C1=COC(C)=N1)/C(/[H])=C(\\C)[C@]([H])(O)[C@@]([H])(C)C1([H])C[C@]([H])(O)C2(C)O[C@]2([H])\\C([H])=C([H])/[C@@]([H])(C)C([H])(O)C[C@]([H])(CC(=O)OC)C\\C([H])=C([H])/C(=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=SYVYSCPBRIHWQE-VRAWKDPKSA-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","Alpha,beta-unsaturated carboxylic esters","Aromatic monoterpenoids","Azacyclic compounds","Azoles","Bicyclic monoterpenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Enoate esters","Epoxides","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Methyl esters","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","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","Monoterpenoid","Bicyclic monoterpenoid","Aromatic monoterpenoid","2,4-disubstituted 1,3-oxazole","Dicarboxylic acid or derivatives","Heteroaromatic compound","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Methyl ester","Oxazole","Azole","Secondary alcohol","Lactone","Carboxylic acid ester","Oxacycle","Azacycle","Organoheterocyclic compound","Ether","Oxirane","Dialkyl ether","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","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/C0001564","name":"Bicyclic monoterpenoids","chemont_id":"CHEMONTID:0001564","description":"Monoterpenoids containing exactly 2 rings, which are fused to each other."},{"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/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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/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/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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["macrolide (CHEBI:25106)","monoterpenoid (CHEBI:25409)","oxazole (CHEBI:35790)","dicarboxylic acid (CHEBI:35692)","carboxylic ester (CHEBI:33308)","organic aromatic compound (CHEBI:33659)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","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)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","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)","Bicyclic monoterpenoids (PR010212)","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"]}}