{"id":4762,"npaid":"NPA004762","original_name":"NG-391","mol_formula":"C22H27NO7","mol_weight":"417.4580","exact_mass":"417.1788","inchikey":"OHWILISHWFHITP-OCKBFZBYSA-N","smiles":"C/C=C(\\C=C(/C)\\C=C\\C=C\\C=C(/C)\\C(=O)[C@@]12[C@@H](O1)[C@](NC2=O)(CCO)O)/C(=O)OC","cluster_id":2420,"node_id":1903,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H27NO7/c1-5-16(18(26)29-4)13-14(2)9-7-6-8-10-15(3)17(25)22-19(30-22)21(28,11-12-24)23-20(22)27/h5-10,13,19,24,28H,11-12H2,1-4H3,(H,23,27)/b8-6+,9-7+,14-13+,15-10+,16-5+/t19-,21-,22-/m0/s1","m_plus_h":"418.1861","m_plus_na":"440.1680","origin_reference":{"doi":"10.7164/antibiotics.54.850","pmid":11776444,"authors":"Kakeya, Hideaki; KAGEYAMA, SHUN-ICHIRO; Nie, Lin; Onose, Rie; Okada, Gen; Beppu, Teruhiko; Norbury, Christopher J; Osada, Hiroyuki","title":"Lucilactaene, a new cell cycle inhibitor in p53-transfected cancer cells, produced by a Fusarium sp","journal":"Journal of Antibiotics","year":2001,"volume":"54","issue":"10","pages":"850-854"},"origin_organism":{"id":43,"type":"Fungus","genus":"Fusarium","species":"sp.","taxon":{"id":927,"name":"Fusarium","rank":"genus","taxon_db":"mycobank","external_id":"8284","ncbi_id":5506,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":921,"name":"Nectriaceae","rank":"family","taxon_db":"mycobank","external_id":"81059","ncbi_id":110618}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.54.850","structure_smiles":"C/C=C(\\C=C(/C)\\C=C\\C=C\\C=C(/C)\\C(=O)[C@@]12[C@@H](O1)[C@](NC2=O)(CCO)O)/C(=O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001026"},{"external_db_name":"mibig","external_db_code":"BGC0002525"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000855001%NCGC00380314-01_C22H27NO7_3,5,7,9-Undecatetraenoic acid, 2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethy%1!CCMSLIB00000855003%NCGC00380314-01_C22H27NO7_3,5,7,9-Undecatetraenoic acid, 2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethy%1!CCMSLIB00000855005%NCGC00380314-01_C22H27NO7_3,5,7,9-Undecatetraenoic acid, 2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethy%1!CCMSLIB00000855007%NCGC00380314-01_C22H27NO7_3,5,7,9-Undecatetraenoic acid, 2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethy%1!CCMSLIB00000850298%NCGC00380314-01_C22H27NO7_3,5,7,9-Undecatetraenoic acid, 2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethy%1!CCMSLIB00000850301%NCGC00380314-01_C22H27NO7_3,5,7,9-Undecatetraenoic acid, 2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethy%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000478466%2%_130033"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000478467%2%_130033"},{"external_db_name":"npmrd","external_db_code":"NP0003966"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=OHWILISHWFHITP-OCKBFZBYSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"COC(=O)\\C(=C\\C)\\C=C(/C)\\C=C\\C=C\\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=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=OHWILISHWFHITP-OCKBFZBYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},"ancestors":["Acryloyl compounds","Alcohols and polyols","Aldehydes","Alkanolamines","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated carboxylic esters","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Amines","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Enoate 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These are carboxylic ester derivatives of a fatty acid.","substituents":["Fatty acid ester","Oxazinane","Pyrrolidone","2-pyrrolidone","Alpha-branched alpha,beta-unsaturated-ketone","Morpholine","Pyrrolidine","Alpha,beta-unsaturated ketone","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Methyl ester","Acryloyl-group","Enone","Lactam","Secondary carboxylic acid amide","Ketone","Carboxylic acid ester","Carboxamide group","Alkanolamine","Carboxylic acid derivative","Dialkyl ether","Oxirane","Ether","Oxacycle","Azacycle","Monocarboxylic acid or derivatives","Organoheterocyclic compound","Organic oxide","Aldehyde","Organic nitrogen compound","Hydrocarbon derivative","Carbonyl group","Organic oxygen compound","Alcohol","Organopnictogen compound","Organonitrogen compound","Organooxygen compound","Primary alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003031","name":"Pyrrolidine-2-ones","chemont_id":"CHEMONTID:0003031","description":"Pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring."},{"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/C0000392","name":"Morpholines","chemont_id":"CHEMONTID:0000392","description":"Organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively."},{"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/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"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/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/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/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/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrrolidin-2-ones (CHEBI:74223)","enone (CHEBI:51689)","morpholines (CHEBI:38785)","olefinic compound (CHEBI:78840)","enoate ester (CHEBI:51702)","carboxylic ester (CHEBI:33308)","carboxamide (CHEBI:37622)","ketone (CHEBI:17087)","lactam (CHEBI:24995)","amino alcohol (CHEBI:22478)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","ether (CHEBI:25698)","epoxide (CHEBI:32955)","monocarboxylic acid (CHEBI:25384)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","fatty acid ester (CHEBI:35748)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","oxazinane (CHEBI:46952)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}