{"id":6679,"npaid":"NPA006679","original_name":"Hawaiinolide B","mol_formula":"C20H26O4","mol_weight":"330.4240","exact_mass":"330.1831","inchikey":"AFEUGPSCVTYZGI-WQNWOALFSA-N","smiles":"C[C@@H]1[C@@H]2CC(=O)[C@@]3([C@@]([C@H]2CC=C1C=C)(CC[C@H]4[C@@]3(C(=O)O4)C)C)O","cluster_id":3068,"node_id":538,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H26O4/c1-5-12-6-7-14-13(11(12)2)10-15(21)20(23)18(14,3)9-8-16-19(20,4)17(22)24-16/h5-6,11,13-14,16,23H,1,7-10H2,2-4H3/t11-,13-,14-,16-,18+,19+,20-/m0/s1","m_plus_h":"331.1904","m_plus_na":"353.1723","origin_reference":{"doi":"10.1021/np500302e","pmid":24882446,"authors":"Chen, Shenxi; Zhang, Yang; Niu, Shubin; Liu, Xingzhong; Che, Yongsheng","title":"Cytotoxic cleistanthane and cassane diterpenoids from the entomogenous fungus Paraconiothyrium hawaiiense","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"6","pages":"1513-1518"},"origin_organism":{"id":686,"type":"Fungus","genus":"Paraconiothyrium","species":"hawaiiense","taxon":{"id":715,"name":"Paraconiothyrium","rank":"genus","taxon_db":"mycobank","external_id":"500080","ncbi_id":300251,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":713,"name":"Didymosphaeriaceae","rank":"family","taxon_db":"mycobank","external_id":"80702","ncbi_id":221678}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np500302e","structure_smiles":"C[C@@H]1[C@@H]2CC(=O)[C@@]3([C@@]([C@H]2CC=C1C=C)(CC[C@H]4[C@@]3(C(=O)O4)C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012892"}],"classyfire":{"class":{"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."},"smiles":"C[C@@H]1[C@@H]2CC(=O)[C@@]3(O)[C@]4(C)[C@H](CC[C@]3(C)[C@H]2CC=C1C=C)OC4=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=AFEUGPSCVTYZGI-WQNWOALFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001243","name":"Beta propiolactones","chemont_id":"CHEMONTID:0001243","description":"Organic compounds containing a four-member lactone (a cyclic ester)."},"ancestors":["Alcohols and polyols","Beta propiolactones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","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","Oxetanes","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as beta propiolactones. These are organic compounds containing a four-member lactone (a cyclic ester).","substituents":["Beta_propiolactone","Cyclic alcohol","Tertiary alcohol","Carboxylic acid ester","Ketone","Oxetane","Carboxylic acid derivative","Oxacycle","Monocarboxylic acid or derivatives","Hydrocarbon derivative","Organic oxide","Alcohol","Carbonyl group","Organic oxygen compound","Organooxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001243","name":"Beta propiolactones","chemont_id":"CHEMONTID:0001243","description":"Organic compounds containing a four-member lactone (a cyclic ester)."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000070","name":"Oxetanes","chemont_id":"CHEMONTID:0000070","description":"Compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms."},{"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/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/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":["tertiary alcohol (CHEBI:26878)","oxetanes (CHEBI:38784)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","beta-lactone (CHEBI:49043)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cassane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}