{"id":18382,"npaid":"NPA018382","original_name":"Actinotetraose hexatiglate","mol_formula":"C54H78O27","mol_weight":"1159.1910","exact_mass":"1158.4730","inchikey":"BHAUYHDLIURVPC-ZNKXWPPQSA-N","smiles":"C/C=C(/C(=O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)OC(=O)/C(=C/C)/C)OC(=O)/C(=C/C)/C)CO)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)OC(=O)/C(=C/C)/C)OC(=O)/C(=C/C)/C)CO)O)O)COC(=O)/C(=C/C)/C)\\C","cluster_id":36,"node_id":35,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C54H78O27/c1-13-23(7)45(63)69-21-31-33(57)35(59)43(79-51-37(61)41(77-49(67)27(11)17-5)39(29(19-55)71-51)75-47(65)25(9)15-3)53(73-31)81-54-44(36(60)34(58)32(74-54)22-70-46(64)24(8)14-2)80-52-38(62)42(78-50(68)28(12)18-6)40(30(20-56)72-52)76-48(66)26(10)16-4/h13-18,29-44,51-62H,19-22H2,1-12H3/b23-13+,24-14+,25-15+,26-16+,27-17+,28-18+/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,51+,52+,53-,54-/m1/s1","m_plus_h":"1159.4803","m_plus_na":"1181.4622","origin_reference":{"doi":"10.7164/antibiotics.51.1093","pmid":10048568,"authors":"Rickards; Rothschild; Lacey","title":"Structure of actinotetraose hexatiglate, a unique glucotetraose from an actinomycete bacterium","journal":"Journal of Antibiotics","year":1998,"volume":"51","issue":"12","pages":"1093-1098"},"origin_organism":{"id":5393,"type":"Bacterium","genus":"Amycolatopsis","species":"sp. (A499)","taxon":{"id":232,"name":"Amycolatopsis","rank":"genus","taxon_db":"lpsn","external_id":"515111","ncbi_id":1813,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.51.1093","structure_smiles":"C/C=C(/C(=O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)OC(=O)/C(=C/C)/C)OC(=O)/C(=C/C)/C)CO)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)OC(=O)/C(=C/C)/C)OC(=O)/C(=C/C)/C)CO)O)O)COC(=O)/C(=C/C)/C)\\C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0001565"}],"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":"C\\C=C(/C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(\\C)=C\\C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](OC(=O)C(\\C)=C\\C)[C@H](OC(=O)C(\\C)=C\\C)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)C(\\C)=C\\C)[C@H](OC(=O)C(\\C)=C\\C)[C@H]2O)[C@@H](O)[C@@H]1O","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=BHAUYHDLIURVPC-ZNKXWPPQSA-N","subclass":null,"ancestors":["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","Enoate esters","Ethers","Fatty Acyls","Fatty acid esters","Glycosyl compounds","Hexacarboxylic acids and derivatives","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","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":["Oligosaccharide","Hexacarboxylic acid or derivatives","Saccharolipid","Glycosyl compound","O-glycosyl compound","Fatty acid ester","Fatty acyl","Oxane","Enoate ester","Alpha,beta-unsaturated carboxylic ester","Secondary alcohol","Carboxylic acid ester","Acetal","Oxacycle","Carboxylic acid derivative","Organoheterocyclic compound","Primary alcohol","Alcohol","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Carbonyl group","Aliphatic heteromonocyclic 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/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/C0002967","name":"Hexacarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002967","description":"Carboxylic acids containing exactly six carboxyl groups."},{"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/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/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/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/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."},{"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/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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oligosaccharide (CHEBI:50699)","organooxygen compound (CHEBI:36963)","glycoside (CHEBI:24400)","fatty acid ester (CHEBI:35748)","oxanes (CHEBI:46942)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","lipopolysaccharide (CHEBI:16412)","lipid (CHEBI:18059)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Saccharolipids (SL)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":[],"superclass_results":[]}}