{"id":1864,"npaid":"NPA001864","original_name":"Malyngamide J","mol_formula":"C33H53NO9","mol_weight":"607.7850","exact_mass":"607.3720","inchikey":"UZMVEOVJASEKLP-BYPNWZLWSA-N","smiles":"CCCCCCC[C@@H](C/C=C/CCC(=O)NCCC(=C)[C@@]12[C@@H](O1)[C@@H](C=C(C2=O)C)OC3C(C(C(CO3)OC)O)OC)OC","cluster_id":562,"node_id":501,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H53NO9/c1-7-8-9-10-12-15-24(38-4)16-13-11-14-17-27(35)34-19-18-23(3)33-30(37)22(2)20-25(31(33)43-33)42-32-29(40-6)28(36)26(39-5)21-41-32/h11,13,20,24-26,28-29,31-32,36H,3,7-10,12,14-19,21H2,1-2,4-6H3,(H,34,35)/b13-11+/t24-,25+,26?,28?,29?,31-,32?,33+/m0/s1","m_plus_h":"608.3793","m_plus_na":"630.3612","origin_reference":{"doi":"10.1016/s0040-4020(97)10067-9","pmid":null,"authors":"Wu, Min; Milligan, Kenneth E.; Gerwick, William H.","title":"Three new malyngamides from the marine cyanobacterium Lyngbya majuscula","journal":"Tetrahedron","year":1997,"volume":"53","issue":"47","pages":"15983-15990"},"origin_organism":{"id":360,"type":"Bacterium","genus":"Cyanobacterium","species":"sp.","taxon":{"id":470,"name":"Cyanobacterium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":102234,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":466,"name":"Chroococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1118},{"id":469,"name":"Cyanobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4020(97)10067-9","structure_smiles":"CCCCCCC[C@@H](C/C=C/CCC(=O)NCCC(=C)[C@@]12[C@@H](O1)[C@@H](C=C(C2=O)C)OC3C(C(C(CO3)OC)O)OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001591%Malyngamide J%1!CCMSLIB00000001785%Malyngamide J%1!CCMSLIB00000001786%Malyngamide J%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001589%Malyngamide_J%1"},{"external_db_name":"npmrd","external_db_code":"NP0216090"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=UZMVEOVJASEKLP-BYPNWZLWSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"CCCCCCC[C@@H](C\\C=C\\CCC(=O)NCCC(=C)[C@]12O[C@H]1[C@H](OC1OCC(OC)C(O)C1OC)C=C(C)C2=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=UZMVEOVJASEKLP-BYPNWZLWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["Acetals","Alcohols and polyols","Aldehydes","Bicyclic monoterpenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Epoxides","Ethers","Fatty Acyls","Fatty amides","Glycosyl compounds","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Monosaccharides","Monoterpenoids","N-acyl amines","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Prenol lipids","Secondary alcohols","Secondary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as o-glycosyl compounds. 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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/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/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/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/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monoterpenoid (CHEBI:25409)","cyclohexenones (CHEBI:48953)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","acetal (CHEBI:59769)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","epoxide (CHEBI:32955)","aldehyde (CHEBI:17478)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","glycoside (CHEBI:24400)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Bicyclic monoterpenoids (PR010212)","N-acyl amines (FA0802)","Prenol Lipids (PR)","C10 isoprenoids (monoterpenes) (PR0102)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":true,"class_results":["Lipopeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}