{"id":31239,"npaid":"NPA031239","original_name":"Menthol","mol_formula":"C10H20O","mol_weight":"156.2690","exact_mass":"156.1514","inchikey":"NOOLISFMXDJSKH-KXUCPTDWSA-N","smiles":"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O","cluster_id":9093,"node_id":3422,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1","m_plus_h":"157.1587","m_plus_na":"179.1406","origin_reference":{"doi":"10.1002/cbic.200500174","pmid":16208730,"authors":"Jeroen S. Dickschat, Helge B. Bode, Silke C. Wenzel, Rolf Müller, Stefan Schulz","title":"Biosynthesis and identification of volatiles released by the myxobacterium Stigmatella aurantiaca.","journal":"ChemBioChem","year":2005,"volume":"6","issue":"11","pages":"2023-2033"},"origin_organism":{"id":5128,"type":"Bacterium","genus":"Stigmatella","species":"aurantiaca DW4/3-1","taxon":{"id":176,"name":"Stigmatella","rank":"genus","taxon_db":"lpsn","external_id":"516680","ncbi_id":40,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":168,"name":"Deltaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28221},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":170,"name":"Archangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":39}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/cbic.200500174","structure_smiles":"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005757829%Massbank:PS043602 L-Hexahydrothymol|Menthyl alcohol|L-menthol|(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol|5-Methyl-2-(1-methylethyl)cyclohexanol|L-p-Menthan-3-ol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702755%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702756%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702757%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702758%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702759%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702760%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702761%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702762%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702763%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702764%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702765%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702766%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702767%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702768%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004702769%MENTHOL(-)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000215730%ReSpect:PS043602 L-menthol|L-Hexahydrothymol|Menthyl alcohol|L-p???Menthan???3???ol|5-Methyl-2-(1-methylethyl)cyclohexanol|(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000425961%HMDB:HMDB03352-2259 Menthol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000426609%HMDB:HMDB03352-2261 Menthol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000427014%HMDB:HMDB03352-2260 Menthol%3"},{"external_db_name":"npmrd","external_db_code":"NP0000342"}],"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)[C@@H]1CC[C@@H](C)C[C@H]1O","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=NOOLISFMXDJSKH-KXUCPTDWSA-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":["Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Cyclohexanols","Hydrocarbon derivatives","Lipids and lipid-like molecules","Menthane monoterpenoids","Monocyclic monoterpenoids","Monoterpenoids","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols"],"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 menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.","substituents":["P-menthane monoterpenoid","Monocyclic monoterpenoid","Cyclohexanol","Cyclic alcohol","Secondary alcohol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001401","name":"Menthane monoterpenoids","chemont_id":"CHEMONTID:0001401","description":"Monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes."},"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/C0002647","name":"Cyclohexanols","chemont_id":"CHEMONTID:0002647","description":"Compounds containing an alcohol group attached to a cyclohexane ring."},{"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/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 homomonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:15409","annotations":["p-menthan-3-ol"]},{"source":"KEGG","source_id":"C00400","annotations":["Menthane monoterpenoids","Cyclic monoterpenes"]},{"source":"LIPID MAPS","source_id":"LMPR0102090001","annotations":["Menthane monoterpenoids"]}],"predicted_chebi_terms":["monoterpenoid (CHEBI:25409)","cyclohexanols (CHEBI:23480)","organic hydroxy compound (CHEBI:33822)","organic molecule (CHEBI:72695)","p-menthane monoterpenoid (CHEBI:25186)","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)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","secondary alcohol (CHEBI:35681)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Menthane monoterpenoids (PR010209)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Menthane monoterpenoids","Monocyclic monoterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Monoterpenoids"]}}