{"id":11868,"npaid":"NPA011868","original_name":"Bionectriol D","mol_formula":"C38H68O11","mol_weight":"700.9510","exact_mass":"700.4762","inchikey":"IXACCXKOOUBCOZ-SMYMJKOMSA-N","smiles":"CC[C@H](C)C[C@H](C)C[C@H](C)[C@H]([C@@H](C)/C=C(\\C)/[C@H]([C@@H](C)/C=C(\\C)/[C@H]([C@@H](C)/C=C(\\C)/[C@H]([C@@H](C)C(=O)O)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O","cluster_id":442,"node_id":400,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C38H68O11/c1-12-19(2)13-20(3)14-26(9)36(49-38-35(45)34(44)33(43)29(18-39)48-38)27(10)17-24(7)31(41)22(5)15-21(4)30(40)23(6)16-25(8)32(42)28(11)37(46)47/h15-17,19-20,22-23,26-36,38-45H,12-14,18H2,1-11H3,(H,46,47)/b21-15+,24-17+,25-16+/t19-,20-,22-,23-,26-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,38-/m0/s1","m_plus_h":"701.4835","m_plus_na":"723.4654","origin_reference":{"doi":"10.1021/np500531j","pmid":25302529,"authors":"Wang, Bin; You, Jianlan; King, Jarrod B.; Cai, Shengxin; Park, Elizabeth; Powell, Douglas R.; Cichewicz, Robert H.","title":"Polyketide glycosides from Bionectria ochroleuca inhibit Candida albicans biofilm formation","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"10","pages":"2273-2279"},"origin_organism":{"id":203,"type":"Fungus","genus":"Bionectria","species":"ochroleuca","taxon":{"id":954,"name":"Bionectria","rank":"genus","taxon_db":"mycobank","external_id":"575","ncbi_id":null,"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":953,"name":"Bionectriaceae","rank":"family","taxon_db":"mycobank","external_id":"82088","ncbi_id":103887}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np500531j","structure_smiles":"CC[C@H](C)C[C@H](C)C[C@H](C)[C@H]([C@@H](C)/C=C(\\C)/[C@H]([C@@H](C)/C=C(\\C)/[C@H]([C@@H](C)/C=C(\\C)/[C@H]([C@@H](C)C(=O)O)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013377"}],"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":"CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)\\C=C(/C)[C@@H](O)[C@@H](C)\\C=C(/C)[C@@H](O)[C@@H](C)\\C=C(/C)[C@@H](O)[C@@H](C)C(O)=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=IXACCXKOOUBCOZ-SMYMJKOMSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001552","name":"Sesterterpenoids","chemont_id":"CHEMONTID:0001552","description":"Terpenes composed of five consecutive isoprene units."},"ancestors":["Acetals","Alcohols and polyols","Beta hydroxy acids and derivatives","Branched fatty acids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Ethers","Fatty Acyls","Fatty acids and conjugates","Glycosyl compounds","Heterocyclic fatty acids","Hexoses","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Polyols","Prenol lipids","Primary alcohols","Saccharolipids","Secondary alcohols","Sesterterpenoids","Sugar acids and derivatives","Terpene glycosides","Unsaturated fatty acids","Very long-chain fatty acids"],"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 sesterterpenoids. These are terpenes composed of five consecutive isoprene units.","substituents":["Sesterterpenoid","Very long-chain fatty acid","Saccharolipid","Terpene glycoside","Hexose monosaccharide","Glycosyl compound","O-glycosyl compound","Methyl-branched fatty acid","Beta-hydroxy acid","Sugar acid","Branched fatty acid","Heterocyclic fatty acid","Hydroxy fatty acid","Fatty acyl","Fatty acid","Unsaturated fatty acid","Hydroxy acid","Oxane","Monosaccharide","Secondary alcohol","Organoheterocyclic compound","Oxacycle","Carboxylic acid derivative","Carboxylic acid","Acetal","Polyol","Monocarboxylic acid or derivatives","Hydrocarbon derivative","Organic oxide","Primary alcohol","Organic oxygen compound","Carbonyl group","Organooxygen compound","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001552","name":"Sesterterpenoids","chemont_id":"CHEMONTID:0001552","description":"Terpenes composed of five consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002950","name":"Very long-chain fatty acids","chemont_id":"CHEMONTID:0002950","description":"Fatty acids with an aliphatic tail that contains at least 22 carbon atoms."},{"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/C0002049","name":"Terpene glycosides","chemont_id":"CHEMONTID:0002049","description":"Prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone."},{"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/C0000215","name":"Sugar acids and derivatives","chemont_id":"CHEMONTID:0000215","description":"Compounds containing a saccharide unit which bears a carboxylic acid group."},{"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/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/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/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/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/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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["very long-chain fatty acid (CHEBI:27283)","lipopolysaccharide (CHEBI:16412)","lipid (CHEBI:18059)","terpene glycoside (CHEBI:61777)","hexose (CHEBI:18133)","glycoside (CHEBI:24400)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","3-hydroxy carboxylic acid (CHEBI:61355)","heterocyclic fatty acid (CHEBI:48847)","hydroxy fatty acid (CHEBI:24654)","methyl-branched fatty acid (CHEBI:62499)","unsaturated fatty acid (CHEBI:27208)","oxanes (CHEBI:46942)","secondary alcohol (CHEBI:35681)","monocarboxylic acid (CHEBI:25384)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","carboxylic acid (CHEBI:33575)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","primary alcohol (CHEBI:15734)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","sesterterpenoid (CHEBI:26660)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","monosaccharide (CHEBI:35381)","organic acid (CHEBI:64709)","hydroxy carboxylic acid (CHEBI:24669)","branched-chain fatty acid (CHEBI:35819)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Saccharolipids (SL)","Prenol Lipids (PR)","Heterocyclic fatty acids (FA0115)","Hydroxy fatty acids (FA0105)","Branched fatty acids (FA0102)","Unsaturated fatty acids (FA0103)","C25 isoprenoids (sesterterpenes) (PR0105)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}