{"id":7805,"npaid":"NPA007805","original_name":"Helvolic acid","mol_formula":"C33H44O8","mol_weight":"568.7070","exact_mass":"568.3036","inchikey":"WMGXUPPNMLYHPN-GJIXPYCQSA-N","smiles":"C[C@H]1[C@@H]2C(=O)[C@H]([C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@]\\4([C@@]3(C[C@@H](/C4=C(/CC=C(C)C)\\C(=O)O)OC(=O)C)C)C)C)OC(=O)C","cluster_id":3439,"node_id":2599,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H44O8/c1-17(2)10-11-21(29(38)39)26-23(40-19(4)34)16-32(8)31(26,7)15-13-24-30(6)14-12-22(36)18(3)25(30)27(37)28(33(24,32)9)41-20(5)35/h10,12,14,18,23-25,28H,11,13,15-16H2,1-9H3,(H,38,39)/b26-21+/t18-,23+,24+,25-,28-,30-,31+,32+,33-/m1/s1","m_plus_h":"569.3109","m_plus_na":"591.2928","origin_reference":{"doi":"10.5281/zenodo.3541238","pmid":null,"authors":"E. Chain; H. W. Florey; M. A. Jennings; T. I. Williams","title":"Helvolic Acid, an Antibiotic Produced by Aspergillus fumigatus, mut. helvola Yuill","journal":"British Journal of Experimental Pathology","year":1943,"volume":"24","issue":"3","pages":"108-119"},"origin_organism":{"id":67,"type":"Fungus","genus":"Aspergillus","species":"sp.","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":"10.5281/zenodo.3541238","structure_smiles":"C[C@H]1[C@@H]2C(=O)[C@H]([C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@]\\4([C@@]3(C[C@@H](/C4=C(/CC=C(C)C)\\C(=O)O)OC(=O)C)C)C)C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000686"},{"external_db_name":"mibig","external_db_code":"BGC0002600"},{"external_db_name":"npmrd","external_db_code":"NP0310636"}],"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@@]1(C[C@@]2(C)[C@@](C)(CC[C@@]3([H])[C@@]4(C)C=CC(=O)[C@@]([H])(C)[C@]4([H])C(=O)[C@@]([H])(OC(C)=O)[C@]23C)\\C1=C(/CC=C(C)C)C(O)=O)OC(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=WMGXUPPNMLYHPN-GJIXPYCQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001552","name":"Sesterterpenoids","chemont_id":"CHEMONTID:0001552","description":"Terpenes composed of five consecutive isoprene units."},"ancestors":["3-oxo delta-1-steroids","3-oxo-5-alpha-steroids","3-oxosteroids","6-oxosteroids","Alpha-acyloxy carbonyl compounds","Alpha-acyloxy ketones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Delta-1-steroids","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Prenol lipids","Sesterterpenoids","Steroid esters","Steroids and steroid derivatives","Tricarboxylic acids and derivatives"],"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 sesterterpenoids. 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They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["steroid ester (CHEBI:47880)","6-oxo steroid (CHEBI:36883)","3-oxo steroid (CHEBI:47788)","3-oxo Delta(1)-steroid (CHEBI:20156)","steroid (CHEBI:35341)","carbonyl compound (CHEBI:36586)","cyclohexenones (CHEBI:48953)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesterterpenoid (CHEBI:26660)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","oxo steroid (CHEBI:35789)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","cyclic ketone (CHEBI:3992)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Steryl esters (ST0102)","Sterol Lipids (ST)","C25 isoprenoids (sesterterpenes) (PR0105)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Fusidane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}