{"id":25527,"npaid":"NPA025527","original_name":"Trivirensol E","mol_formula":"C44H62O14","mol_weight":"814.9660","exact_mass":"814.4140","inchikey":"CJKDKUQKMACLGX-FACKWFBASA-N","smiles":"CC(C)[C@H]1CCC(=C[C@@H]1/C=C(\\CO)/C(=O)OC[C@@]2(CC[C@@H]([C@@H]3[C@@H]2C(=O)OCC(=C3)C(=O)O[C@@]45CC[C@@H]([C@H]([C@@H]4C(=O)OC5)/C=C(\\CO)/C(=O)O)C(C)C)C(C)C)O)CO","cluster_id":1213,"node_id":1031,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H62O14/c1-23(2)31-8-7-26(17-45)13-27(31)14-29(19-47)39(50)56-21-43(54)11-9-32(24(3)4)34-16-30(20-55-41(52)36(34)43)40(51)58-44-12-10-33(25(5)6)35(15-28(18-46)38(48)49)37(44)42(53)57-22-44/h13-16,23-25,27,31-37,45-47,54H,7-12,17-22H2,1-6H3,(H,48,49)/b28-15+,29-14+/t27-,31-,32-,33-,34-,35-,36-,37-,43-,44-/m1/s1","m_plus_h":"815.4213","m_plus_na":"837.4032","origin_reference":{"doi":"10.1021/acs.jnatprod.9b00760","pmid":31625738,"authors":"Jiao WH; Salim AA; Khalil ZG; Dewapriya P; Lin HW; Butler MS; Capon RJ","title":"Trivirensols: Selectively Bacteriostatic Sesquiterpene Trimers from the Australian Termite Nest-Derived Fungus Trichoderma virens CMB-TN16.","journal":"Journal of Natural Products","year":2019,"volume":"82","issue":"11","pages":"3165-3175"},"origin_organism":{"id":7422,"type":"Fungus","genus":"Trichoderma","species":"virens CMB-TN16","taxon":{"id":912,"name":"Trichoderma","rank":"genus","taxon_db":"mycobank","external_id":"10282","ncbi_id":5543,"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":901,"name":"Hypocreaceae","rank":"family","taxon_db":"mycobank","external_id":"80892","ncbi_id":5129}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.9b00760","structure_smiles":"CC(C)[C@H]1CCC(=C[C@@H]1/C=C(\\CO)/C(=O)OC[C@@]2(CC[C@@H]([C@@H]3[C@@H]2C(=O)OCC(=C3)C(=O)O[C@@]45CC[C@@H]([C@H]([C@@H]4C(=O)OC5)/C=C(\\CO)/C(=O)O)C(C)C)C(C)C)O)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020725"}],"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(=C(\\CO)C(=O)OC[C@]1(O)CC[C@]([H])(C(C)C)[C@@]2([H])C=C(COC(=O)[C@]12[H])C(=O)O[C@]12COC(=O)[C@@]1([H])[C@]([H])(C(\\[H])=C(/CO)C(O)=O)[C@]([H])(CC2)C(C)C)[C@@]1([H])C=C(CO)CC[C@]1([H])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=CJKDKUQKMACLGX-FACKWFBASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Enoate esters","Fatty Acyls","Fatty acid esters","Gamma butyrolactones","Hydrocarbon derivatives","Hydroxy acids and derivatives","Isobenzofurans","Lactones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Pentacarboxylic acids and derivatives","Prenol lipids","Primary alcohols","Sesquiterpenoids","Terpene lactones","Tertiary alcohols","Tetrahydrofurans"],"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 terpene lactones. 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They contain at least one carbon atom and heteroatom."},{"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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organooxygen compound (CHEBI:36963)","sesquiterpenoid (CHEBI:26658)","2-benzofurans (CHEBI:38831)","fatty acid ester (CHEBI:35748)","3-hydroxy carboxylic acid (CHEBI:61355)","gamma-lactone (CHEBI:37581)","oxolanes (CHEBI:26912)","tertiary alcohol (CHEBI:26878)","enoate ester (CHEBI:51702)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","terpene lactone (CHEBI:37668)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organic heterocyclic compound (CHEBI:24532)","hydroxy carboxylic acid (CHEBI:24669)","lactone (CHEBI:25000)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Fatty esters (FA07)","Prenol Lipids (PR)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}