{"id":19040,"npaid":"NPA019040","original_name":"F-10748 C1","mol_formula":"C42H62O16","mol_weight":"822.9420","exact_mass":"822.4038","inchikey":"NEVZJOGRXRMXIL-QITUDGKSSA-N","smiles":"CCCCC(=O)OCC1C(C(C(C(O1)OC2C(OC3(C(C2OC(=O)/C=C/C=C/CC(C(C)CCC/C=C/C(C)CC)O)O)C4=C(C=C(C=C4CO3)O)O)CO)O)O)O","cluster_id":903,"node_id":782,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C42H62O16/c1-5-7-17-32(47)53-23-31-35(49)36(50)37(51)41(55-31)57-38-30(21-43)58-42(34-26(22-54-42)19-27(44)20-29(34)46)40(52)39(38)56-33(48)18-13-9-12-16-28(45)25(4)15-11-8-10-14-24(3)6-2/h9-10,12-14,18-20,24-25,28,30-31,35-41,43-46,49-52H,5-8,11,15-17,21-23H2,1-4H3/b12-9+,14-10+,18-13+","m_plus_h":"823.4111","m_plus_na":"845.3930","origin_reference":{"doi":"10.7164/antibiotics.55.758","pmid":12374387,"authors":"Ohyama, Takao; Iwadate-Kurihara, Yuko; Hosoya, Tsuyoshi; Ishikawa, Tomio; Miyakoshi, Shunichi; Hamano, Kiyoshi; Inukai, Masatoshi","title":"F-10748 A1, A2, B1, B2, C1, C2, D1 and D2, novel papulacandins","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"8","pages":"758-763"},"origin_organism":{"id":1908,"type":"Fungus","genus":"Unknown-fungus","species":"sANK 18496","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.55.758","structure_smiles":"CCCCC(=O)OCC1C(C(C(C(O1)OC2C(OC3(C(C2OC(=O)/C=C/C=C/CC(C(C)CCC/C=C/C(C)CC)O)O)C4=C(C=C(C=C4CO3)O)O)CO)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004367"}],"classyfire":{"class":{"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."},"smiles":"CCCCC(=O)OCC1OC(OC2C(CO)OC3(OCC4=CC(O)=CC(O)=C34)C(O)C2OC(=O)\\C=C\\C=C\\CC(O)C(C)CCC\\C=C\\C(C)CC)C(O)C(O)C1O","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=NEVZJOGRXRMXIL-QITUDGKSSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Alkyl glycosides","Alpha,beta-unsaturated carboxylic esters","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Disaccharides","Enoate esters","Ethers","Fatty Acyls","Fatty acid esters","Fatty acyl glycosides","Fatty acyl glycosides of mono- and disaccharides","Fatty alcohols","Glycosyl compounds","Hydrocarbon derivatives","Isobenzofurans","Isocoumarans","Ketals","Lipids and lipid-like molecules","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenols","Polyols","Primary alcohols","Saccharolipids","Secondary alcohols"],"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 saccharolipids. These are 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.","substituents":["Saccharolipid","Fatty acyl glycoside","Fatty acyl glycoside of mono- or disaccharide","Alkyl glycoside","Disaccharide","Glycosyl compound","O-glycosyl compound","Isocoumaran","Isobenzofuran","Fatty alcohol","Ketal","Fatty acid ester","1-hydroxy-2-unsubstituted benzenoid","1-hydroxy-4-unsubstituted benzenoid","Dicarboxylic acid or derivatives","Fatty acyl","Benzenoid","Oxane","Enoate ester","Alpha,beta-unsaturated carboxylic ester","Secondary alcohol","Carboxylic acid ester","Polyol","Carboxylic acid derivative","Acetal","Organoheterocyclic compound","Oxacycle","Organic oxide","Alcohol","Organooxygen compound","Primary alcohol","Hydrocarbon derivative","Organic oxygen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003861","name":"Fatty acyl glycosides of mono- and disaccharides","chemont_id":"CHEMONTID:0003861","description":"Compounds composed of a mono- or disaccharide moiety 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."},{"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/C0001542","name":"Disaccharides","chemont_id":"CHEMONTID:0001542","description":"Compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units."},{"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/C0003408","name":"Isobenzofurans","chemont_id":"CHEMONTID:0003408","description":"Organic aromatic compounds containing an isobenzofuran moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004191","name":"Isocoumarans","chemont_id":"CHEMONTID:0004191","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"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/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/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/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/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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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)."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycoside (CHEBI:24400)","O-acyl carbohydrate (CHEBI:52782)","lipid (CHEBI:18059)","disaccharide (CHEBI:36233)","aliphatic alcohol (CHEBI:2571)","2-benzofurans (CHEBI:38831)","ketal (CHEBI:59777)","phenols (CHEBI:33853)","fatty acid ester (CHEBI:35748)","dicarboxylic acid (CHEBI:35692)","oxanes (CHEBI:46942)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","primary alcohol (CHEBI:15734)","lipopolysaccharide (CHEBI:16412)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","fatty acid derivative (CHEBI:61697)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","ether (CHEBI:25698)","acetal (CHEBI:59769)","benzenoid aromatic compound (CHEBI:33836)","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":["Fatty acyl glycosides of mono- and disaccharides (FA1301)","Fatty acyl glycosides (FA13)","Fatty alcohols (FA05)","Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Saccharolipids (SL)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}