{"id":5724,"npaid":"NPA005724","original_name":"Trichoharzianol","mol_formula":"C20H32O4","mol_weight":"336.4720","exact_mass":"336.2301","inchikey":"CNUWNHOFHGGLHN-JPRIENHFSA-N","smiles":"CC[C@@H](C)C1C=C[C@@H]2[C@@H]([C@@]1(C)C(=O)CCO)[C@@H](C[C@@H]3[C@H]2OCO3)C","cluster_id":2770,"node_id":2141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H32O4/c1-5-12(2)15-7-6-14-18(20(15,4)17(22)8-9-21)13(3)10-16-19(14)24-11-23-16/h6-7,12-16,18-19,21H,5,8-11H2,1-4H3/t12-,13-,14-,15?,16-,18+,19+,20-/m1/s1","m_plus_h":"337.2374","m_plus_na":"359.2193","origin_reference":{"doi":"10.1021/acs.jafc.5b01258","pmid":25817439,"authors":"Jeerapong, Chotika; Phupong, Worrapong; Bangrak, Phuwadol; Intana, Warin; Tuchinda, Patoomratana","title":"Trichoharzianol, a New Antifungal from Trichoderma harzianum F031","journal":"Journal of Agricultural and Food Chemistry","year":2015,"volume":"63","issue":"14","pages":"3704-3708"},"origin_organism":{"id":2939,"type":"Fungus","genus":"Trichoderma","species":"harzianum F031","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.jafc.5b01258","structure_smiles":"CC[C@@H](C)C1C=C[C@@H]2[C@@H]([C@@]1(C)C(=O)CCO)[C@@H](C[C@@H]3[C@H]2OCO3)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013927"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"[H][C@@](C)(CC)C1([H])C=C[C@@]2([H])[C@]3([H])OCO[C@]3([H])C[C@@]([H])(C)[C@]2([H])[C@@]1(C)C(=O)CCO","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=CNUWNHOFHGGLHN-JPRIENHFSA-N","subclass":{"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."},"ancestors":["1,3-dioxolanes","Acetals","Alcohols and polyols","Beta-hydroxy ketones","Carbonyl compounds","Chemical entities","Dioxolanes","Ethers","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Primary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.","substituents":["Beta-hydroxy ketone","Meta-dioxolane","Oxacycle","Organoheterocyclic compound","Acetal","Organic oxide","Hydrocarbon derivative","Primary alcohol","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001316","name":"1,3-dioxolanes","chemont_id":"CHEMONTID:0001316","description":"Organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3."},{"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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dioxolane (CHEBI:39430)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","beta-hydroxy ketone (CHEBI:55380)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Decalins with side chains"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}