{"id":4935,"npaid":"NPA004935","original_name":"20-Nor-3alpha-acetoxy-abieta-5,7,9,11,13-pentaene","mol_formula":"C21H26O2","mol_weight":"310.4370","exact_mass":"310.1933","inchikey":"JWXNHJCJMZWIQI-HXUWFJFHSA-N","smiles":"CC(C)C1=CC2=C(C=C1)C3=C(C=C2)C([C@@H](CC3)OC(=O)C)(C)C","cluster_id":2490,"node_id":1954,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H26O2/c1-13(2)15-6-8-17-16(12-15)7-10-19-18(17)9-11-20(21(19,4)5)23-14(3)22/h6-8,10,12-13,20H,9,11H2,1-5H3/t20-/m1/s1","m_plus_h":"311.2006","m_plus_na":"333.1825","origin_reference":{"doi":"10.1007/s11418-008-0238-z","pmid":18404301,"authors":"Gutiérrez, Rosa Martha Pérez; Flores, Amalia Martínez; Solís, Rosario Vargas; Jimenez, Javier Carmona","title":"Two new antibacterial norabietane diterpenoids from cyanobacteria, Microcoleous lacustris","journal":"Journal of Natural Medicines","year":2008,"volume":"62","issue":"3","pages":"328-331"},"origin_organism":{"id":2666,"type":"Bacterium","genus":"Microcoleus","species":"lacustris","taxon":{"id":487,"name":"Microcoleus","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":44471,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":486,"name":"Microcoleaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892252}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1007/s11418-008-0238-z","structure_smiles":"CC(C)C1=CC2=C(C=C1)C3=C(C=C2)C([C@@H](CC3)OC(=O)C)(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007694"}],"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":"CC(C)C1=CC2=C(C=C1)C1=C(C=C2)C(C)(C)[C@@H](CC1)OC(C)=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=JWXNHJCJMZWIQI-HXUWFJFHSA-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","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Diterpenoids","Hydrocarbon derivatives","Hydrophenanthrenes","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Naphthalenes","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenanthrenes and derivatives","Prenol lipids","Tetralins"],"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":["Abietane diterpenoid","Diterpenoid","Hydrophenanthrene","Phenanthrene","Naphthalene","Tetralin","Benzenoid","Carboxylic acid ester","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Carbonyl group","Aromatic 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/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"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/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."},{"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":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenanthrenes (CHEBI:25961)","tetralins (CHEBI:36786)","naphthalenes (CHEBI:25477)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","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":["Abeoabietane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}