{"id":2689,"npaid":"NPA002689","original_name":"Pimara-8(14),15-diene","mol_formula":"C20H32","mol_weight":"272.4760","exact_mass":"272.2504","inchikey":"XDSYKASBVOZOAG-KSRCZVEISA-N","smiles":"C[C@]1(CCC2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C","cluster_id":1578,"node_id":148,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16?,17-,19+,20+/m0/s1","m_plus_h":"273.2577","m_plus_na":"295.2396","origin_reference":{"doi":"10.1016/s0040-4039(01)00165-4","pmid":null,"authors":"Oikawa, Hideaki; Toshima, Hiroaki; Ohashi, Satoshi; König, Wilfried A; Kenmoku, Hiromichi; Sassa, Takeshi","title":"Diversity of diterpene hydrocarbons in fungus Phoma betae","journal":"Tetrahedron Letters","year":2001,"volume":"42","issue":"12","pages":"2329-2332"},"origin_organism":{"id":350,"type":"Fungus","genus":"Phoma","species":"betae","taxon":{"id":723,"name":"Phoma","rank":"genus","taxon_db":"mycobank","external_id":"9358","ncbi_id":37463,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(01)00165-4","structure_smiles":"C[C@]1(CCC2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000673"},{"external_db_name":"npmrd","external_db_code":"NP0262204"}],"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]C12CC[C@@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C","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=XDSYKASBVOZOAG-KSRCZVEISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":["Benzenoids","Chemical entities","Cyclic olefins","Diterpenoids","Hydrocarbons","Hydrophenanthrenes","Lipids and lipid-like molecules","Olefins","Organic compounds","Phenanthrenes and derivatives","Polycyclic hydrocarbons","Prenol lipids","Unsaturated aliphatic hydrocarbons","Unsaturated hydrocarbons"],"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 diterpenoids. These are terpene compounds formed by four isoprene units.","substituents":["Pimarane diterpenoid","Diterpenoid","Phenanthrene","Hydrophenanthrene","Polycyclic hydrocarbon","Cyclic olefin","Unsaturated aliphatic hydrocarbon","Unsaturated hydrocarbon","Olefin","Hydrocarbon","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000223","name":"Hydrophenanthrenes","chemont_id":"CHEMONTID:0000223","description":"A phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004149","name":"Polycyclic hydrocarbons","chemont_id":"CHEMONTID:0004149","description":"Polycyclic organic compounds made up only of carbon and hydrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002840","name":"Cyclic olefins","chemont_id":"CHEMONTID:0002840","description":"Olefins that contain at least one ring in their structure."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004476","name":"Unsaturated aliphatic hydrocarbons","chemont_id":"CHEMONTID:0004476","description":"Aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenanthrenes (CHEBI:25961)","hydrocarbon (CHEBI:24632)","cyclic olefin (CHEBI:33642)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","organic molecule (CHEBI:72695)","benzenoid aromatic compound (CHEBI:33836)","olefin (CHEBI:33641)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Pimarane and Isopimarane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}