{"id":16670,"npaid":"NPA016670","original_name":"Aurantinin B","mol_formula":"C44H60O12","mol_weight":"780.9520","exact_mass":"780.4085","inchikey":"MPPYMLNQFAPEHU-WICFQGSQSA-N","smiles":"C[C@H]1[C@@H](C(=O)[C@@H]([C@H](O1)OC2C(CCC3C2C=C(C(/C/4=C/5\\C(C(C\\C5=C(\\C(=O)OC(=O)C34)/C)O)C)/C=C/C=C/C=C(\\C)/CC(C)CC(C(C)C(=O)O)O)C)C)O)O","cluster_id":1116,"node_id":956,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H60O12/c1-20(16-21(2)17-32(45)26(7)41(50)51)12-10-9-11-13-28-23(4)18-31-29(15-14-22(3)40(31)55-44-39(49)38(48)37(47)27(8)54-44)36-35(28)34-25(6)33(46)19-30(34)24(5)42(52)56-43(36)53/h9-13,18,21-22,25-29,31-33,36-37,39-40,44-47,49H,14-17,19H2,1-8H3,(H,50,51)/b10-9+,13-11+,20-12+,30-24-,35-34-/t21?,22?,25?,26?,27-,28?,29?,31?,32?,33?,36?,37-,39-,40?,44+/m0/s1","m_plus_h":"781.4158","m_plus_na":"803.3977","origin_reference":{"doi":"10.1021/jo00246a059","pmid":null,"authors":"Nakagawa, Akira; Konda, Yaeko; Hatano, Akiko; Harigaya, Yoshihiro; Onda, Masayuki; Omura, Satoshi","title":"Structure and Biosynthesis of Novel Antibiotics, Aurantinins A and B Produced by Bacillus aurantinus","journal":"Journal of Organic Chemistry","year":1988,"volume":"53","issue":"11","pages":"2660-2661"},"origin_organism":{"id":1255,"type":"Bacterium","genus":"Bacillus","species":"aurantinus","taxon":{"id":379,"name":"Bacillus","rank":"genus","taxon_db":"lpsn","external_id":"515217","ncbi_id":1386,"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":377,"name":"Bacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186817}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jo00246a059","structure_smiles":"C[C@H]1[C@@H](C(=O)[C@@H]([C@H](O1)OC2C(CCC3C2C=C(C(/C/4=C/5\\C(C(C\\C5=C(\\C(=O)OC(=O)C34)/C)O)C)/C=C/C=C/C=C(\\C)/CC(C)CC(C(C)C(=O)O)O)C)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001520"},{"external_db_name":"npmrd","external_db_code":"NP0226272"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"[H]/C(=C(/[H])\\C(\\[H])=C(/C)CC([H])(C)CC([H])(O)C([H])(C)C(O)=O)/C(/[H])=C(\\[H])C1([H])C(C)=CC2([H])C([H])(CCC([H])(C)C2([H])O[C@@]2([H])O[C@@]([H])(C)[C@]([H])(O)C(=O)[C@]2([H])O)C2([H])\\C1=C1/C(/CC([H])(O)C/1([H])C)=C(C)\\C(=O)OC2=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=MPPYMLNQFAPEHU-WICFQGSQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000513","name":"Eicosanoids","chemont_id":"CHEMONTID:0000513","description":"Unsaturated C20 fatty acids or skeletally related compounds. These include prostaglandins, thromboxanes, leukotrienes and other oxygenated derivatives, which are produced primarily by three classes of enzymes, cyclooxygenases (COX-1 and COX-2), lipoxygenases (LOX) and cytochrome P450 mono-oxygenases."},"ancestors":["Acetals","Alcohols and polyols","Beta hydroxy acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid anhydrides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Eicosanoids","Ethers","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxyeicosatrienoic acids","Ketones","Lipids and lipid-like molecules","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Secondary alcohols","Tricarboxylic acids and derivatives"],"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 hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds.","substituents":["Hydroxyeicosatrienoic acid","Tricarboxylic acid or derivatives","Fatty alcohol","Beta-hydroxy acid","Oxane","Monosaccharide","Hydroxy acid","Cyclic alcohol","Carboxylic acid anhydride","Cyclic ketone","Secondary alcohol","Ketone","Oxacycle","Organoheterocyclic compound","Carboxylic acid","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000030","name":"Hydroxyeicosatrienoic acids","chemont_id":"CHEMONTID:0000030","description":"Eicosanoic acids with an attached hydroxyl group and three CC double bonds."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001240","name":"Carboxylic acid anhydrides","chemont_id":"CHEMONTID:0001240","description":"Carboxylic acid derivatives two carbonyl groups where the carbon atoms are both linked to the same oxygen 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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' 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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carbonyl compound (CHEBI:36586)","aliphatic alcohol (CHEBI:2571)","3-hydroxy carboxylic acid (CHEBI:61355)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","carboxylic anhydride (CHEBI:35873)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","polyunsaturated fatty acid (CHEBI:26208)","hydroxy fatty acid (CHEBI:24654)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","lipid (CHEBI:18059)","hydroxy carboxylic acid (CHEBI:24669)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","ketone (CHEBI:17087)","ether (CHEBI:25698)","icosanoid (CHEBI:23899)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Hydroxy/hydroperoxyeicosatrienoic acids (FA0305)","Fatty Acyls (FA)","Eicosanoids (FA03)"]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}