{"id":19750,"npaid":"NPA019750","original_name":"Malyngamide M","mol_formula":"C26H40ClNO3","mol_weight":"450.0630","exact_mass":"449.2697","inchikey":"ONLRPLDTZJYMBK-MHZFXPHZSA-N","smiles":"CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)/C1=C(C(=CC=C1)C)O)OC","cluster_id":562,"node_id":501,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H40ClNO3/c1-5-6-7-8-10-15-23(31-4)16-11-9-12-18-25(29)28(3)20-22(19-27)24-17-13-14-21(2)26(24)30/h9,11,13-14,17,19,23,30H,5-8,10,12,15-16,18,20H2,1-4H3/b11-9+,22-19-/t23-/m0/s1","m_plus_h":"450.2770","m_plus_na":"472.2589","origin_reference":{"doi":"10.1021/np970423n","pmid":9548841,"authors":"Kan, Y; Fujita, T; Nagai, H; Sakamoto, B; Hokama, Y","title":"Malyngamides M and N from the Hawaiian Red Alga Gracilaria coronopifolia","journal":"Journal of Natural Products","year":1998,"volume":"61","issue":"1","pages":"152-155"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","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":"10.1021/np970423n","structure_smiles":"CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)/C1=C(C(=CC=C1)C)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023686"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"CCCCCCC[C@@H](C\\C=C\\CCC(=O)N(C)C\\C(=C\\Cl)C1=C(O)C(C)=CC=C1)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=ONLRPLDTZJYMBK-MHZFXPHZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001272","name":"Cresols","chemont_id":"CHEMONTID:0001272","description":"Aromatic compounds containing a methoxyphenol moiety."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Chloroalkenes","Cresols","Dialkyl ethers","Ethers","Fatty Acyls","Fatty amides","Haloalkenes","Hydrocarbon derivatives","Lipids and lipid-like molecules","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Ortho cresols","Phenols","Styrenes","Tertiary carboxylic acid amides","Toluenes","Vinyl chlorides","Vinyl halides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.","substituents":["O-cresol","Styrene","1-hydroxy-4-unsubstituted benzenoid","Toluene","Monocyclic benzene moiety","N-acyl-amine","Tertiary carboxylic acid amide","Carboxamide group","Carboxylic acid derivative","Dialkyl ether","Ether","Chloroalkene","Haloalkene","Vinyl halide","Vinyl chloride","Organochloride","Organohalogen compound","Organic oxide","Organonitrogen compound","Organooxygen compound","Hydrocarbon derivative","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001274","name":"Ortho cresols","chemont_id":"CHEMONTID:0001274","description":"Organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"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/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002863","name":"Vinyl chlorides","chemont_id":"CHEMONTID:0002863","description":"Vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom."},{"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/C0003905","name":"Chloroalkenes","chemont_id":"CHEMONTID:0003905","description":"Compounds derived from an alkene by replacing a hydrogen atom with a chlorine atom."},{"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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["styrenes (CHEBI:26799)","toluenes (CHEBI:27024)","phenols (CHEBI:33853)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","organochlorine compound (CHEBI:36683)","ether (CHEBI:25698)","chloroalkene (CHEBI:36387)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","hydroxytoluene (CHEBI:24751)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","organohalogen compound (CHEBI:36684)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","methoxybenzene (CHEBI:51683)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Lipopeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}