{"id":16518,"npaid":"NPA016518","original_name":"Monasnicotinate C","mol_formula":"C23H31NO4","mol_weight":"385.5040","exact_mass":"385.2253","inchikey":"STZHZPXESUIVNZ-JQQRNLMQSA-N","smiles":"CCCCCCCC(=O)C/C(=C\\C1=CC(=NC=C1C(=O)OC)/C=C/C)/C(=O)C","cluster_id":1580,"node_id":1296,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H31NO4/c1-5-7-8-9-10-12-21(26)15-18(17(3)25)13-19-14-20(11-6-2)24-16-22(19)23(27)28-4/h6,11,13-14,16H,5,7-10,12,15H2,1-4H3/b11-6+,18-13+","m_plus_h":"386.2326","m_plus_na":"408.2145","origin_reference":{"doi":"10.3390/molecules16064719","pmid":21654578,"authors":"Wu, Ming-Der; Cheng, Ming-Jen; Yech, Yi-Jen; Chen, Yen-Lin; Chen, Kai-Ping; Chen, Ih-Sheng; Yang, Ping-Hsun; Yuan, Gwo-Fang","title":"Monasnicotinates A-D, Four New Pyridine Alkaloids from the Fungal Strain Monascus pilosus BCRC 38093","journal":"Molecules","year":2011,"volume":"16","issue":"6","pages":"4719-4727"},"origin_organism":{"id":1751,"type":"Fungus","genus":"Monascus","species":"pilosus BCRC 38093","taxon":{"id":1254,"name":"Monascus","rank":"genus","taxon_db":"mycobank","external_id":"3247","ncbi_id":5097,"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":1252,"name":"Monascaceae","rank":"family","taxon_db":"mycobank","external_id":"81018","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/molecules16064719","structure_smiles":"CCCCCCCC(=O)C/C(=C\\C1=CC(=NC=C1C(=O)OC)/C=C/C)/C(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010099"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},"smiles":"CCCCCCCC(=O)C\\C(=C/C1=CC(\\C=C\\C)=NC=C1C(=O)OC)C(C)=O","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=STZHZPXESUIVNZ-JQQRNLMQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001322","name":"Pyridinecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001322","description":"Compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof."},"ancestors":["Acryloyl compounds","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Azacyclic compounds","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enones","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Methyl esters","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyridinecarboxylic acids","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.","substituents":["Pyridine carboxylic acid","Alpha-branched alpha,beta-unsaturated-ketone","Acryloyl-group","Enone","Methyl ester","Alpha,beta-unsaturated ketone","Heteroaromatic compound","Ketone","Carboxylic acid ester","Carboxylic acid derivative","Azacycle","Organic oxygen compound","Carbonyl group","Organic nitrogen compound","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002414","name":"Pyridinecarboxylic acids","chemont_id":"CHEMONTID:0002414","description":"Compounds containing a pyridine ring bearing a carboxylic acid group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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/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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["enone (CHEBI:51689)","carboxylic ester (CHEBI:33308)","organic aromatic compound (CHEBI:33659)","olefinic compound (CHEBI:78840)","ketone (CHEBI:17087)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyridines (CHEBI:26421)","aromatic carboxylic acid (CHEBI:33859)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","pyridinemonocarboxylic acid (CHEBI:26420)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}