{"id":11512,"npaid":"NPA011512","original_name":"Ustusolate E","mol_formula":"C21H26O6","mol_weight":"374.4330","exact_mass":"374.1729","inchikey":"NTEIYTQTTHYBTI-BEFOBABASA-N","smiles":"C[C@]12CCCC([C@@H]1[C@@H](C=C3[C@@]2(C(=O)OC3)O)OC(=O)/C=C/C=C/C=O)(C)C","cluster_id":63,"node_id":59,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H26O6/c1-19(2)9-7-10-20(3)17(19)15(27-16(23)8-5-4-6-11-22)12-14-13-26-18(24)21(14,20)25/h4-6,8,11-12,15,17,25H,7,9-10,13H2,1-3H3/b6-4+,8-5+/t15-,17+,20+,21+/m1/s1","m_plus_h":"375.1802","m_plus_na":"397.1621","origin_reference":{"doi":"10.1021/np900268z","pmid":19769341,"authors":"Lu, Zhenyu; Wang, Yi; Miao, Chengdu; Liu, Peipei; Hong, Kui; Zhu, Weiming","title":"Sesquiterpenoids and benzofuranoids from the marine-derived fungus Aspergillus ustus 094102.","journal":"Journal of Natural Products","year":2009,"volume":"72","issue":"10","pages":"1761-1767"},"origin_organism":{"id":3111,"type":"Fungus","genus":"Aspergillus","species":"ustus 094102","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/np900268z","structure_smiles":"C[C@]12CCCC([C@@H]1[C@@H](C=C3[C@@]2(C(=O)OC3)O)OC(=O)/C=C/C=C/C=O)(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000853887%NCGC00380085-01_C21H26O6_2,4-Hexadienoic acid, 6-oxo-, 1,3,5,5a,6,7,8,9,9a,9b-decahydro-9b-hydroxy-6%1!CCMSLIB00000853888%NCGC00380085-01_C21H26O6_2,4-Hexadienoic acid, 6-oxo-, 1,3,5,5a,6,7,8,9,9a,9b-decahydro-9b-hydroxy-6%1"},{"external_db_name":"npmrd","external_db_code":"NP0008755"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=NTEIYTQTTHYBTI-BEFOBABASA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001634","name":"Naphthofurans","chemont_id":"CHEMONTID:0001634","description":"Compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"smiles":"CC1(C)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)\\C=C\\C=C\\C=O)C=C1COC(=O)[C@]21O","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=NTEIYTQTTHYBTI-BEFOBABASA-N","subclass":null,"ancestors":["Alcohols and polyols","Aldehydes","Alpha,beta-unsaturated aldehydes","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated carboxylic esters","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Enals","Enoate esters","Fatty Acyls","Fatty acid esters","Gamma butyrolactones","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Naphthofurans","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","Tertiary alcohols"],"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 naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings.","substituents":["Naphthofuran","Fatty acid ester","Dicarboxylic acid or derivatives","Fatty acyl","Gamma butyrolactone","Alpha,beta-unsaturated aldehyde","Enal","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Tertiary alcohol","Oxolane","Carboxylic acid ester","Lactone","Oxacycle","Carboxylic acid derivative","Hydrocarbon derivative","Organic oxide","Alcohol","Carbonyl group","Organic oxygen compound","Organooxygen compound","Aldehyde","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001634","name":"Naphthofurans","chemont_id":"CHEMONTID:0001634","description":"Compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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 )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"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/C0002436","name":"Enals","chemont_id":"CHEMONTID:0002436","description":"An alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position."},{"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/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."},{"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":["fatty acid ester (CHEBI:35748)","gamma-lactone (CHEBI:37581)","dicarboxylic acid (CHEBI:35692)","tertiary alcohol (CHEBI:26878)","oxolanes (CHEBI:26912)","enoate ester (CHEBI:51702)","enal (CHEBI:51688)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","naphthofuran (CHEBI:39270)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated aldehyde (CHEBI:51718)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Drimane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}