{"id":6183,"npaid":"NPA006183","original_name":"Brasilinolide B","mol_formula":"C59H104O23","mol_weight":"1181.4580","exact_mass":"1180.6968","inchikey":"AXFOSMASHUQEMX-RNPATSBUSA-N","smiles":"CCCCC(C(=O)OC)C(=O)OC1CCCC(C2C(O2)C(C(OC(=O)/C=C\\CC(CC(CC(CCC(C(C[C@]3([C@@H]([C@H](C[C@H](O3)CC(C1)O)O)O)O)O)C)O)O)O)C(C)C(C(C)C(C(C)C(C)OC4CC(C(C(O4)C)OC)OC)O)O)C)O","cluster_id":1344,"node_id":572,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C59H104O23/c1-12-13-18-43(57(71)76-11)58(72)79-41-17-15-19-44(64)55-53(81-55)34(6)52(33(5)51(69)32(4)50(68)31(3)35(7)77-49-28-47(74-9)54(75-10)36(8)78-49)80-48(67)20-14-16-37(60)23-39(62)24-38(61)22-21-30(2)46(66)29-59(73)56(70)45(65)27-42(82-59)26-40(63)25-41/h14,20,30-47,49-56,60-66,68-70,73H,12-13,15-19,21-29H2,1-11H3/b20-14-/t30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42-,43?,44?,45+,46?,47?,49?,50?,51?,52?,53?,54?,55?,56-,59+/m1/s1","m_plus_h":"1181.7041","m_plus_na":"1203.6860","origin_reference":{"doi":"10.7164/antibiotics.53.70","pmid":10724012,"authors":"MIKAMI, YUZURU; KOMAKI, HISAYUKI; IMAI, TAMAE; YAZAWA, KATSUKIYO; NEMOTO, AKIRA; TANAKA, YASUSHI; GRÄEFE, UDO","title":"A New Antifungal Macrolide Component, Brasilinolide B, Produced by Nocardia brasiliensis","journal":"Journal of Antibiotics","year":2000,"volume":"53","issue":"1","pages":"70-74"},"origin_organism":{"id":1304,"type":"Bacterium","genus":"Nocardia","species":"brasiliensis","taxon":{"id":316,"name":"Nocardia","rank":"genus","taxon_db":"lpsn","external_id":"516182","ncbi_id":1817,"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":306,"name":"Corynebacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85007},{"id":315,"name":"Nocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":85025}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.53.70","structure_smiles":"CCCCC(C(=O)OC)C(=O)OC1CCCC(C2C(O2)C(C(OC(=O)/C=C\\CC(CC(CC(CCC(C(C[C@]3([C@@H]([C@H](C[C@H](O3)CC(C1)O)O)O)O)O)C)O)O)O)C(C)C(C(C)C(C(C)C(C)OC4CC(C(C(O4)C)OC)OC)O)O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001381"},{"external_db_name":"npmrd","external_db_code":"NP0003209"}],"classyfire":{"class":{"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."},"smiles":"[H]\\C1=C([H])\\C(=O)OC([H])(C([H])(C)C([H])(O)C([H])(C)C([H])(O)C([H])(C)C([H])(C)OC2([H])CC([H])(OC)C([H])(OC)C([H])(C)O2)C([H])(C)C2([H])OC2([H])C([H])(O)CCCC([H])(CC([H])(O)C[C@]2([H])C[C@]([H])(O)[C@@]([H])(O)[C@](O)(CC([H])(O)C([H])(C)CCC([H])(O)CC([H])(O)CC([H])(O)C1)O2)OC(=O)C([H])(CCCC)C(=O)OC","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=AXFOSMASHUQEMX-RNPATSBUSA-N","subclass":null,"ancestors":["1,3-dicarbonyl compounds","Acetals","Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Enoate esters","Epoxides","Ethers","Fatty Acyls","Fatty acid esters","Fatty alcohols","Glycosyl compounds","Hemiacetals","Hexoses","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Methyl esters","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenylpropanoids and polyketides","Polyols","Secondary alcohols","Tricarboxylic acids and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Macrolide","Hexose monosaccharide","O-glycosyl compound","Glycosyl compound","Tricarboxylic acid or derivatives","Fatty alcohol","Fatty acid ester","Fatty acyl","1,3-dicarbonyl compound","Oxane","Monosaccharide","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Methyl ester","Secondary alcohol","Lactone","Hemiacetal","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Polyol","Ether","Oxirane","Dialkyl ether","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/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"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/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"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/C0000133","name":"1,3-dicarbonyl compounds","chemont_id":"CHEMONTID:0000133","description":"Carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group."},{"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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/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/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":["hexose (CHEBI:18133)","glycoside (CHEBI:24400)","carbonyl compound (CHEBI:36586)","aliphatic alcohol (CHEBI:2571)","fatty acid ester (CHEBI:35748)","oxanes (CHEBI:46942)","carboxylic ester (CHEBI:33308)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","hemiacetal (CHEBI:5653)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","lipid (CHEBI:18059)","organic heterocyclic compound (CHEBI:24532)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Fatty esters (FA07)","Macrolides and lactone polyketides (PK04)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}