{"id":7732,"npaid":"NPA007732","original_name":"Dihydrotrichodermolide","mol_formula":"C24H30O5","mol_weight":"398.4990","exact_mass":"398.2093","inchikey":"ARDVREJTYZXHCH-NIBOASBDSA-N","smiles":"C/C=C/CCC(=O)C[C@@H]1[C@@]2(C(=C(C(=O)[C@]1(OC2=O)C)C)CC(=O)/C=C/C=C/C)C","cluster_id":3420,"node_id":2585,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H30O5/c1-6-8-10-12-17(25)14-19-16(3)21(27)24(5)20(23(19,4)22(28)29-24)15-18(26)13-11-9-7-2/h6-10,12,20H,11,13-15H2,1-5H3/b8-6+,9-7+,12-10+/t20-,23+,24+/m1/s1","m_plus_h":"399.2166","m_plus_na":"421.1985","origin_reference":{"doi":"10.1002/cbdv.201000134","pmid":21560238,"authors":"Li, De-Hai; Cai, Sheng-Xin; Zhu, Tian-Jiao; Wang, Feng-Ping; Xiao, Xiang; Gu, Qian-Qun","title":"New cytotoxic metabolites from a deep-sea-derived fungus, Phialocephala sp., strain FL30r","journal":"Chemistry and Biodiversity","year":2011,"volume":"8","issue":"5","pages":"895"},"origin_organism":{"id":3497,"type":"Fungus","genus":"Phialocephala","species":"sp.","taxon":{"id":1192,"name":"Phialocephala","rank":"genus","taxon_db":"mycobank","external_id":"9336","ncbi_id":150173,"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":1150,"name":"Leotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501487","ncbi_id":147548},{"id":1154,"name":"Helotiales","rank":"order","taxon_db":"mycobank","external_id":"90751","ncbi_id":5178},{"id":1191,"name":"Vibrisseaceae","rank":"family","taxon_db":"mycobank","external_id":"82072","ncbi_id":292493}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/cbdv.201000134","structure_smiles":"C/C=C/CCC(=O)C[C@@H]1[C@@]2(C(=C(C(=O)[C@]1(OC2=O)C)C)CC(=O)/C=C/C=C/C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010032"}],"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":"C\\C=C\\CCC(=O)C[C@H]1[C@]2(C)OC(=O)[C@@]1(C)C(CC(=O)\\C=C\\C=C\\C)=C(C)C2=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=ARDVREJTYZXHCH-NIBOASBDSA-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":["Acryloyl compounds","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-acyloxy carbonyl compounds","Alpha-acyloxy ketones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Enones","Gamma butyrolactones","Hydrocarbon derivatives","Ketones","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Tetrahydrofurans"],"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 cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.","substituents":["Cyclohexenone","Alpha-acyloxy ketone","Gamma butyrolactone","Acryloyl-group","Enone","Tetrahydrofuran","Alpha,beta-unsaturated ketone","Lactone","Carboxylic acid ester","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Organoheterocyclic compound","Oxacycle","Organic oxide","Hydrocarbon derivative","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003420","name":"Alpha-acyloxy ketones","chemont_id":"CHEMONTID:0003420","description":"Ketones that have an acyloxy substituent alpha to the carbonyl group. 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/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/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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":["ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","gamma-lactone (CHEBI:37581)","oxolanes (CHEBI:26912)","enone (CHEBI:51689)","olefinic compound (CHEBI:78840)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclohexenones (CHEBI:48953)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","alpha,beta-unsaturated ketone (CHEBI:51721)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Sorbicilinoids"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}