{"id":13738,"npaid":"NPA013738","original_name":"Yanuthone D","mol_formula":"C28H38O8","mol_weight":"502.6040","exact_mass":"502.2567","inchikey":"NIBXHVDVUJEQPO-OFWAVEGMSA-N","smiles":"CC(=CCC/C(=C/CC/C(=C/CC12[C@H](O1)C(=O)C(=CC2=O)COC(=O)CC(C)(CC(=O)O)O)/C)/C)C","cluster_id":1359,"node_id":1142,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H38O8/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-28-22(29)14-21(25(33)26(28)36-28)17-35-24(32)16-27(5,34)15-23(30)31/h8,10,12,14,26,34H,6-7,9,11,13,15-17H2,1-5H3,(H,30,31)/b19-10+,20-12+/t26-,27?,28?/m1/s1","m_plus_h":"503.2640","m_plus_na":"525.2459","origin_reference":{"doi":"10.1021/jo0006831","pmid":11031048,"authors":"Bugni, Tim S.; Abbanat, Darren; Bernan, Valerie S.; Maiese, William M.; Greenstein, Michael; Wagoner, Ryan M. Van; Ireland, Chris M.","title":"Yanuthones: Novel Metabolites from a Marine Isolate of Aspergillus niger","journal":"Journal of Organic Chemistry","year":2000,"volume":"65","issue":"21","pages":"7195-7200"},"origin_organism":{"id":722,"type":"Fungus","genus":"Aspergillus","species":"niger","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":"10.1021/jo0006831","structure_smiles":"CC(=CCC/C(=C/CC/C(=C/CC12[C@H](O1)C(=O)C(=CC2=O)COC(=O)CC(C)(CC(=O)O)O)/C)/C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000170"},{"external_db_name":"npmrd","external_db_code":"NP0003480"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"[H]\\C(CC\\C(C)=C(/[H])CC12O[C@]1([H])C(=O)C(COC(=O)CC(C)(O)CC(O)=O)=CC2=O)=C(\\C)CCC=C(C)C","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=NIBXHVDVUJEQPO-OFWAVEGMSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":["Alcohols and polyols","Branched fatty acids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Dicarboxylic acids and derivatives","Diterpenoids","Epoxides","Ethers","Fatty Acyls","Fatty acid esters","Fatty acids and conjugates","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Ketones","Lipids and lipid-like molecules","Methyl-branched fatty acids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Prenol lipids","Short-chain hydroxy acids and derivatives","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as diterpenoids. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxy carboxylic acid (CHEBI:24669)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","fatty acid ester (CHEBI:35748)","cyclohexenones (CHEBI:48953)","dicarboxylic acid (CHEBI:35692)","tertiary alcohol (CHEBI:26878)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","Fatty esters (FA07)","Dicarboxylic acids (FA0117)","C20 isoprenoids (diterpenes) (PR0104)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Merosesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}