{"id":7103,"npaid":"NPA007103","original_name":"Fusacandin A","mol_formula":"C51H74O21","mol_weight":"1023.1320","exact_mass":"1022.4723","inchikey":"XRQGNAQBXJWDHO-QLSFIZDISA-N","smiles":"CCCCC/C=C/C=C/C(C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)/C=C/C=C\\CCCCC)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)C4=C(C=C(C=C4CO)O)O)O)O","cluster_id":903,"node_id":782,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C51H74O21/c1-3-5-7-9-11-13-16-20-31(55)21-17-15-19-23-38(59)70-48-45(65)47(39-30(26-52)24-32(56)25-33(39)57)67-35(28-54)46(48)71-51-49(72-50-44(64)42(62)40(60)34(27-53)68-50)43(63)41(61)36(69-51)29-66-37(58)22-18-14-12-10-8-6-4-2/h11-20,22-25,31,34-36,40-57,60-65H,3-10,21,26-29H2,1-2H3/b13-11+,14-12-,17-15+,20-16+,22-18+,23-19+/t31?,34-,35-,36-,40+,41+,42+,43+,44-,45+,46-,47+,48-,49-,50+,51+/m1/s1","m_plus_h":"1023.4796","m_plus_na":"1045.4615","origin_reference":{"doi":"10.7164/antibiotics.48.608","pmid":7649856,"authors":"Jackson; Frost; Karwowski; Humphrey; Dahod; Choi; Brandt; Malmberg; Rasmussen; Scherr; Flamm; Kadam; McAlpine","title":"Fusacandins A and B; Novel antifungal antibiotics of the papulacandin class from Fusarium sambucinum. I. Identity of the producing organism, fermentation and biological activity","journal":"Journal of Antibiotics","year":1995,"volume":"48","issue":"7","pages":"608-613"},"origin_organism":{"id":2640,"type":"Fungus","genus":"Fusarium","species":"sambucinum","taxon":{"id":927,"name":"Fusarium","rank":"genus","taxon_db":"mycobank","external_id":"8284","ncbi_id":5506,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":921,"name":"Nectriaceae","rank":"family","taxon_db":"mycobank","external_id":"81059","ncbi_id":110618}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.48.608","structure_smiles":"CCCCC/C=C/C=C/C(C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)/C=C/C=C\\CCCCC)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)C4=C(C=C(C=C4CO)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022378"}],"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":"CCCCC\\C=C\\C=C\\C(O)C\\C=C\\C=C\\C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\\C=C\\C=C/CCCCC)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C1=C(O)C=C(O)C=C1CO","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=XRQGNAQBXJWDHO-QLSFIZDISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001766","name":"Fatty acyl glycosides","chemont_id":"CHEMONTID:0001766","description":"Compounds containing fatty acyl chain linked to a carbohydrate moiety through a glycosidic bond. Fatty acyl glycosides are composed of a glycosyl moiety (one or several units) linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Alkyl glycosides","Alpha,beta-unsaturated carboxylic esters","Aromatic alcohols","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzyl alcohols","C-glycosyl compounds","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Enoate esters","Ethers","Fatty Acyls","Fatty acid esters","Fatty acyl glycosides","Fatty alcohols","Glycosyl compounds","Hydrocarbon derivatives","Lipids and lipid-like molecules","O-glycosyl compounds","Oligosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenolic glycosides","Phenols","Polyols","Primary alcohols","Resorcinols","Saccharolipids","Secondary alcohols","Sophorolipids"],"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 sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone.","substituents":["Sophorolipid","Oligosaccharide","Saccharolipid","Phenolic glycoside","Alkyl glycoside","O-glycosyl compound","Glycosyl compound","C-glycosyl compound","Fatty alcohol","Resorcinol","Benzyl alcohol","1-hydroxy-2-unsubstituted benzenoid","Phenol","1-hydroxy-4-unsubstituted benzenoid","Fatty acid ester","Dicarboxylic acid or derivatives","Oxane","Monocyclic benzene moiety","Benzenoid","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Carboxylic acid ester","Secondary alcohol","Polyol","Oxacycle","Carboxylic acid derivative","Dialkyl ether","Organoheterocyclic compound","Ether","Acetal","Organic oxygen compound","Carbonyl group","Primary alcohol","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic alcohol","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002201","name":"Sophorolipids","chemont_id":"CHEMONTID:0002201","description":"Glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000198","name":"Oligosaccharides","chemont_id":"CHEMONTID:0000198","description":"Carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003918","name":"Saccharolipids","chemont_id":"CHEMONTID:0003918","description":"Compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004165","name":"Phenolic glycosides","chemont_id":"CHEMONTID:0004165","description":"Organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002125","name":"Alkyl glycosides","chemont_id":"CHEMONTID:0002125","description":"Lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002204","name":"C-glycosyl compounds","chemont_id":"CHEMONTID:0002204","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond."},{"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/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/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/C0000033","name":"Benzyl alcohols","chemont_id":"CHEMONTID:0000033","description":"Organic compounds containing the phenylmethanol substructure."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/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/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."},{"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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oligosaccharide (CHEBI:50699)","lipopolysaccharide (CHEBI:16412)","lipid (CHEBI:18059)","glycoside (CHEBI:24400)","C-glycosyl compound (CHEBI:20857)","aliphatic alcohol (CHEBI:2571)","resorcinols (CHEBI:33572)","benzyl alcohols (CHEBI:22743)","phenols (CHEBI:33853)","fatty acid ester (CHEBI:35748)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","ether (CHEBI:25698)","aromatic alcohol (CHEBI:33854)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","sophorolipid (CHEBI:51075)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","fatty acid derivative (CHEBI:61697)","O-acyl carbohydrate (CHEBI:52782)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","benzenes (CHEBI:22712)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Saccharolipids (SL)","Fatty acyl glycosides (FA13)","Fatty alcohols (FA05)","Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Sophorolipids (FA1302)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":[],"superclass_results":[]}}