{"id":18722,"npaid":"NPA018722","original_name":"Lactaral","mol_formula":"C15H20O2","mol_weight":"232.3230","exact_mass":"232.1463","inchikey":"VTVXUNQJWFOXFX-LLVKDONJSA-N","smiles":"C[C@H](CC1=COC=C1C=O)C2=CCC(C2)(C)C","cluster_id":6109,"node_id":4274,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H20O2/c1-11(12-4-5-15(2,3)7-12)6-13-9-17-10-14(13)8-16/h4,8-11H,5-7H2,1-3H3/t11-/m1/s1","m_plus_h":"233.1536","m_plus_na":"255.1355","origin_reference":{"doi":"10.1021/np50009a002","pmid":null,"authors":"Battaglia, Rosangela; De Bernardi, Maria; Mellerio, Giovanni Fronza Giorgio; Vidari, Giovanni; Vita-Finsi, Paola","title":"Fungal metabolites. VIII: Structures of new sesquiterpenes from Lactarius scrobiculatus","journal":"Journal of Natural Products","year":1980,"volume":"43","issue":"3","pages":"319-328"},"origin_organism":{"id":2793,"type":"Fungus","genus":"Lactarius","species":"scrobiculatus","taxon":{"id":1505,"name":"Lactarius","rank":"genus","taxon_db":"mycobank","external_id":"17895","ncbi_id":34444,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1504,"name":"Russulaceae","rank":"family","taxon_db":"mycobank","external_id":"81358","ncbi_id":5401}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np50009a002","structure_smiles":"C[C@H](CC1=COC=C1C=O)C2=CCC(C2)(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0064540"}],"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":"C[C@H](CC1=COC=C1C=O)C1=CCC(C)(C)C1","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=VTVXUNQJWFOXFX-LLVKDONJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001549","name":"Monoterpenoids","chemont_id":"CHEMONTID:0001549","description":"Compounds containing a chain of two isoprene units."},"ancestors":["Aldehydes","Aromatic monoterpenoids","Aryl-aldehydes","Carbonyl compounds","Chemical entities","Furans","Heteroaromatic compounds","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monocyclic monoterpenoids","Monoterpenoids","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Prenol lipids"],"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 aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.","substituents":["Monocyclic monoterpenoid","Aromatic monoterpenoid","Aryl-aldehyde","Heteroaromatic compound","Furan","Oxacycle","Organoheterocyclic compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aldehyde","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001563","name":"Monocyclic monoterpenoids","chemont_id":"CHEMONTID:0001563","description":"Monoterpenoids containing 1 ring in the isoprene chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003213","name":"Aryl-aldehydes","chemont_id":"CHEMONTID:0003213","description":"Compounds containing an aldehyde group directly attached to an aromatic ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"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/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":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monoterpenoid (CHEBI:25409)","arenecarbaldehyde (CHEBI:33855)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","aldehyde (CHEBI:17478)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}