{"id":25523,"npaid":"NPA025523","original_name":"Trivirensol A","mol_formula":"C45H62O16","mol_weight":"858.9750","exact_mass":"858.4038","inchikey":"BSUKTQJHXQIJRW-UEMMTAFQSA-N","smiles":"CC(C)[C@H]1CCC2=C([C@@H]1/C=C(\\CO)/C(=O)OC[C@@]3(CC[C@@H]([C@H]([C@@H]3C(=O)O)/C=C(\\CO)/C(=O)OC[C@@]4(CC[C@@H]([C@@H]5[C@@H]4C(=O)OCC(=C5)C(=O)O)C(C)C)O)C(C)C)O)C(=O)OC2","cluster_id":1213,"node_id":1031,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C45H62O16/c1-22(2)29-8-7-25-18-58-42(54)35(25)32(29)13-26(16-46)40(52)60-20-44(56)11-9-30(23(3)4)33(36(44)39(50)51)14-27(17-47)41(53)61-21-45(57)12-10-31(24(5)6)34-15-28(38(48)49)19-59-43(55)37(34)45/h13-15,22-24,29-34,36-37,46-47,56-57H,7-12,16-21H2,1-6H3,(H,48,49)(H,50,51)/b26-13+,27-14+/t29-,30-,31-,32-,33-,34-,36-,37-,44-,45-/m1/s1","m_plus_h":"859.4111","m_plus_na":"881.3930","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]1CCC2=C([C@@H]1/C=C(\\CO)/C(=O)OC[C@@]3(CC[C@@H]([C@H]([C@@H]3C(=O)O)/C=C(\\CO)/C(=O)OC[C@@]4(CC[C@@H]([C@@H]5[C@@H]4C(=O)OCC(=C5)C(=O)O)C(C)C)O)C(C)C)O)C(=O)OC2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020721"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"[H]\\C(=C(\\CO)C(=O)OC[C@]1(O)CC[C@]([H])(C(C)C)[C@@]([H])(C(\\[H])=C(/CO)C(=O)OC[C@]2(O)CC[C@]([H])(C(C)C)[C@@]3([H])C=C(COC(=O)[C@]23[H])C(O)=O)[C@]1([H])C(O)=O)[C@@]1([H])C2=C(COC2=O)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=BSUKTQJHXQIJRW-UEMMTAFQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002967","name":"Hexacarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002967","description":"Carboxylic acids containing exactly six carboxyl groups."},"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Beta hydroxy acids and derivatives","Butenolides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclohexanols","Dihydrofurans","Enoate esters","Fatty Acyls","Fatty acid esters","Furanones","Hexacarboxylic acids and derivatives","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","Prenol lipids","Primary alcohols","Secondary alcohols","Sesquiterpenoids","Terpene lactones","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.","substituents":["Hexacarboxylic acid or derivatives","Terpene lactone","Sesquiterpenoid","Isobenzofuran","Fatty acid ester","Cyclohexanol","Beta-hydroxy acid","Fatty acyl","Hydroxy acid","2-furanone","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Tertiary alcohol","Dihydrofuran","Cyclic alcohol","Lactone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Carboxylic acid","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002967","name":"Hexacarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002967","description":"Carboxylic acids containing exactly six carboxyl groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003408","name":"Isobenzofurans","chemont_id":"CHEMONTID:0003408","description":"Organic aromatic compounds containing an isobenzofuran moiety."},{"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/C0002647","name":"Cyclohexanols","chemont_id":"CHEMONTID:0002647","description":"Compounds containing an alcohol group attached to a cyclohexane ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002223","name":"Butenolides","chemont_id":"CHEMONTID:0002223","description":"Dihydrofurans with a carbonyl group at the C2 carbon atom."},{"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/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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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/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":["terpene lactone (CHEBI:37668)","sesquiterpenoid (CHEBI:26658)","2-benzofurans (CHEBI:38831)","fatty acid ester (CHEBI:35748)","cyclohexanols (CHEBI:23480)","3-hydroxy carboxylic acid (CHEBI:61355)","butenolide (CHEBI:50523)","tertiary alcohol (CHEBI:26878)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","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)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","secondary alcohol (CHEBI:35681)","hydroxy carboxylic acid (CHEBI:24669)","dihydrofuran (CHEBI:51659)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)","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":["Cadinane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}