{"id":4529,"npaid":"NPA004529","original_name":"Mortivinacin C","mol_formula":"C14H19NO5","mol_weight":"281.3080","exact_mass":"281.1263","inchikey":"HQWITITYACHYLX-VIFPVBQESA-N","smiles":"CC1=C(C(=C(C(=C1C)O)C)O)C(=O)N[C@@H](C)C(=O)OC","cluster_id":2341,"node_id":1848,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H19NO5/c1-6-7(2)11(16)8(3)12(17)10(6)13(18)15-9(4)14(19)20-5/h9,16-17H,1-5H3,(H,15,18)/t9-/m0/s1","m_plus_h":"282.1336","m_plus_na":"304.1155","origin_reference":{"doi":"10.1021/np980411h","pmid":10075797,"authors":"Soman, Ashish G.; Gloer, James B.; Wicklow, Donald T.","title":"Antifungal and antibacterial metabolites from a sclerotium-colonizing isolate of Mortierella vinacea","journal":"Journal of Natural Products","year":1999,"volume":"62","issue":"2","pages":"386-388"},"origin_organism":{"id":2509,"type":"Fungus","genus":"Mortierella","species":"vinacea","taxon":{"id":1715,"name":"Mortierella","rank":"genus","taxon_db":"mycobank","external_id":"20345","ncbi_id":4855,"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":1711,"name":"Mortierellomycota","rank":"phylum","taxon_db":"mycobank","external_id":"554018","ncbi_id":null},{"id":1712,"name":"Mortierellomycetes","rank":"class","taxon_db":"mycobank","external_id":"550332","ncbi_id":2212732},{"id":1713,"name":"Mortierellales","rank":"order","taxon_db":"mycobank","external_id":"90555","ncbi_id":214503},{"id":1714,"name":"Mortierellaceae","rank":"family","taxon_db":"mycobank","external_id":"81029","ncbi_id":4854}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np980411h","structure_smiles":"CC1=C(C(=C(C(=C1C)O)C)O)C(=O)N[C@@H](C)C(=O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0001577"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"COC(=O)[C@H](C)NC(=O)C1=C(C)C(C)=C(O)C(C)=C1O","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=HQWITITYACHYLX-VIFPVBQESA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["Alanine and derivatives","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Benzamides","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cresols","Hippuric acids and derivatives","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Meta cresols","Methyl esters","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Ortho cresols","Para cresols","Phenols","Resorcinols","Salicylamides","Salicylic acid and derivatives","Secondary carboxylic acid amides","Vinylogous acids"],"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 hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.","substituents":["Alpha-amino acid ester","Hippuric acid or derivatives","N-acyl-alpha amino acid or derivatives","Alanine or derivatives","Alpha-amino acid or derivatives","Salicylic acid or derivatives","Salicylamide","Benzoyl","M-cresol","O-cresol","Resorcinol","P-cresol","Phenol","Vinylogous acid","Methyl ester","Carboxylic acid ester","Carboxamide group","Secondary carboxylic acid amide","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organonitrogen compound","Organic oxygen compound","Organic nitrogen compound","Hydrocarbon derivative","Carbonyl group","Organic oxide","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000179","name":"Hippuric acids and derivatives","chemont_id":"CHEMONTID:0000179","description":"Compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000178","name":"Benzamides","chemont_id":"CHEMONTID:0000178","description":"Organic compounds containing a carboxamido substituent attached to a benzene ring."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004314","name":"Alanine and derivatives","chemont_id":"CHEMONTID:0004314","description":"Compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002515","name":"Salicylamides","chemont_id":"CHEMONTID:0002515","description":"Carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001275","name":"Para cresols","chemont_id":"CHEMONTID:0001275","description":"Compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4."},{"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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alpha-amino acid ester (CHEBI:46874)","N-acyl-amino acid (CHEBI:51569)","alanine derivative (CHEBI:22278)","salicylamides (CHEBI:53443)","carbonyl compound (CHEBI:36586)","hydroxytoluene (CHEBI:24751)","resorcinols (CHEBI:33572)","carboxylic ester (CHEBI:33308)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxamide (CHEBI:37622)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","N-acylglycine (CHEBI:16180)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","hydroxybenzoic acid (CHEBI:24676)","phenols (CHEBI:33853)","methoxybenzene (CHEBI:51683)","benzenediols (CHEBI:33570)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","benzamides (CHEBI:22702)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}