{"id":26831,"npaid":"NPA026831","original_name":"N-palmitoyl-α,O-dimethyl-L-tyrosine","mol_formula":"C27H45NO4","mol_weight":"447.6600","exact_mass":"447.3349","inchikey":"PDVOGCLXKASLHC-MHZLTWQESA-N","smiles":"CCCCCCCCCCCCCCCC(=O)N[C@@](C)(CC1=CC=C(OC)C=C1)C(=O)O","cluster_id":7546,"node_id":5161,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)28-27(2,26(30)31)22-23-18-20-24(32-3)21-19-23/h18-21H,4-17,22H2,1-3H3,(H,28,29)(H,30,31)/t27-/m0/s1","m_plus_h":"448.3422","m_plus_na":"470.3241","origin_reference":{"doi":"10.1021/acs.orglett.9b02710","pmid":31524403,"authors":"Macintyre, Logan W.; Charles, Marie J.; Haltli, Bradley A.; Marchbank, Douglas H.; Kerr, Russell G.","title":"An Ichip-Domesticated Sponge Bacterium Produces an N-Acyltyrosine Bearing an α-Methyl Substituent","journal":"Organic Letters","year":2019,"volume":"21","issue":"19","pages":"7768-7771"},"origin_organism":{"id":8780,"type":"Bacterium","genus":"Alteromonas","species":"sp. 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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":["benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","amphetamines (CHEBI:35338)","alkylbenzene (CHEBI:38976)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","carboxylic acid anion (CHEBI:29067)","carboximidic acid (CHEBI:48378)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","N-acyl-amino acid (CHEBI:51569)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","primary amine (CHEBI:32877)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["N-acyl amines"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty amides"]}}