{"id":23268,"npaid":"NPA023268","original_name":"11-methyl-11-hydroxyldodecanoic acid amide","mol_formula":"C13H27NO2","mol_weight":"229.3640","exact_mass":"229.2042","inchikey":"ZVJUMMBZQZQUAS-UHFFFAOYSA-N","smiles":"CC(C)(CCCCCCCCCC(=O)N)O","cluster_id":7110,"node_id":4892,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H27NO2/c1-13(2,16)11-9-7-5-3-4-6-8-10-12(14)15/h16H,3-11H2,1-2H3,(H2,14,15)","m_plus_h":"230.2115","m_plus_na":"252.1934","origin_reference":{"doi":"10.3390/md15120381","pmid":29211003,"authors":"Guo, Zhikai; Gai, Cuijuan; Cai, Caihong; Chen, Liangliang; Liu, Shoubai; Zeng, Yanbo; Yuan, Jingzhe; Mei, Wenli; Dai, Haofu","title":"Metabolites with insecticidal activity from Aspergillus fumigatus JRJ111048 Isolated from mangrove plant Acrostichum specioum Endemic to Hainan island","journal":"Marine Drugs","year":2017,"volume":"15","issue":"12","pages":null},"origin_organism":{"id":7892,"type":"Fungus","genus":"Aspergillus","species":"fumigatus JRJ111048","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md15120381","structure_smiles":"CC(C)(CCCCCCCCCC(=O)N)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0017334"}],"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":"CC(C)(O)CCCCCCCCCC(O)=N","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=ZVJUMMBZQZQUAS-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000129","name":"Alcohols and polyols","chemont_id":"CHEMONTID:0000129","description":"Organic compounds in which at least one hydroxyl functional group (-OH) is bound to a carbon atom, usually connected to other carbon or hydrogen atoms."},"ancestors":["Alcohols and polyols","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Tertiary alcohols"],"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 tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).","substituents":["Tertiary alcohol","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organopnictogen compound","Hydrocarbon derivative","Organonitrogen compound","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic 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. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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/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."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carboximidic acid (CHEBI:48378)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","tertiary alcohol (CHEBI:26878)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Primary amides"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty amides"]}}