{"id":12248,"npaid":"NPA012248","original_name":"Canthaxanthin","mol_formula":"C40H52O2","mol_weight":"564.8540","exact_mass":"564.3967","inchikey":"FDSDTBUPSURDBL-DKLMTRRASA-N","smiles":"CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\\C)\\C)/C)/C","cluster_id":1378,"node_id":1160,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+","m_plus_h":"565.4040","m_plus_na":"587.3859","origin_reference":{"doi":"10.5281/zenodo.3541293","pmid":16562117,"authors":"Cooney, J J; Marks, H W; Smith, A M","title":"Isolation and Identification of Canthaxanthin from Micrococcus roseus","journal":"Journal of Bacteriology","year":1966,"volume":"92","issue":"2","pages":"342-345"},"origin_organism":{"id":3575,"type":"Bacterium","genus":"Micrococcus","species":"roseus","taxon":{"id":290,"name":"Micrococcus","rank":"genus","taxon_db":"lpsn","external_id":"516085","ncbi_id":1269,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":285,"name":"Micrococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85006},{"id":286,"name":"Micrococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1268}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3541293","structure_smiles":"CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\\C)\\C)/C)/C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000205460%3%Massbank:CA000013&Canthaxanthin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004689700%3%Canthaxanthin&(Euglenanone)"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004689701%3%Canthaxanthin&(Euglenanone)"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004694118%3%Canthaxanthin&(Euglenanone)"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004694119%3%Canthaxanthin&(Euglenanone)"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004694120%3%Canthaxanthin&(Euglenanone)"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004694121%3%Canthaxanthin&(Euglenanone)"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004694122%3%Canthaxanthin&(Euglenanone)"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004694123%3%Canthaxanthin&(Euglenanone)"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004694124%3%Canthaxanthin&(Euglenanone)"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004694125%3%Canthaxanthin&(Euglenanone)"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004694126%3%Canthaxanthin&(Euglenanone)"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000216740%3%ReSpect:PS065301&Canthaxanthin|beta,beta'-Carotin-4,4'-dione|Roxanthin|4,4'-Diketo-.beta.-carotine|4,4'-dioxo-beta-carotene|Canthaxanthine|Carophyll&Red|Orobronze"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000216742%3%ReSpect:PS065302&Canthaxanthin|beta,beta'-Carotin-4,4'-dione|Roxanthin|4,4'-Diketo-.beta.-carotine|4,4'-dioxo-beta-carotene|Canthaxanthine|Carophyll&Red|Orobronze"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000216744%3%ReSpect:PS065303&Canthaxanthin|beta,beta'-Carotin-4,4'-dione|Roxanthin|4,4'-Diketo-.beta.-carotine|4,4'-dioxo-beta-carotene|Canthaxanthine|Carophyll&Red|Orobronze"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000216746%3%ReSpect:PS065304&Canthaxanthin|beta,beta'-Carotin-4,4'-dione|Roxanthin|4,4'-Diketo-.beta.-carotine|4,4'-dioxo-beta-carotene|Canthaxanthine|Carophyll&Red|Orobronze"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000216748%3%ReSpect:PS065305&Canthaxanthin|beta,beta'-Carotin-4,4'-dione|Roxanthin|4,4'-Diketo-.beta.-carotine|4,4'-dioxo-beta-carotene|Canthaxanthine|Carophyll&Red|Orobronze"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006126865%Canthaxanthin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005755733%Massbank:PS065301 Canthaxanthine|4,4'-dioxo-beta-carotene|4,4'-Diketo-.beta.-carotine|Canthaxanthin|beta,beta'-Carotin-4,4'-dione|Roxanthin|Carophyll Red|Orobronze%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005757287%Massbank:PS065303 Canthaxanthine|4,4'-dioxo-beta-carotene|4,4'-Diketo-.beta.-carotine|Canthaxanthin|beta,beta'-Carotin-4,4'-dione|Roxanthin|Carophyll Red|Orobronze%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005758063%Massbank:PS065305 Canthaxanthine|4,4'-dioxo-beta-carotene|4,4'-Diketo-.beta.-carotine|Canthaxanthin|beta,beta'-Carotin-4,4'-dione|Roxanthin|Carophyll Red|Orobronze%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005758155%Massbank:PS065304 Canthaxanthine|4,4'-dioxo-beta-carotene|4,4'-Diketo-.beta.-carotine|Canthaxanthin|beta,beta'-Carotin-4,4'-dione|Roxanthin|Carophyll Red|Orobronze%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005759669%Massbank:PS065302 Canthaxanthine|4,4'-dioxo-beta-carotene|4,4'-Diketo-.beta.-carotine|Canthaxanthin|beta,beta'-Carotin-4,4'-dione|Roxanthin|Carophyll Red|Orobronze%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211450%ReSpect:PM015403 Cantaxanthin%3"},{"external_db_name":"npmrd","external_db_code":"NP0000007"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=FDSDTBUPSURDBL-DKLMTRRASA-N"}],"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(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C(=O)CCC1(C)C","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=FDSDTBUPSURDBL-DKLMTRRASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001554","name":"Tetraterpenoids","chemont_id":"CHEMONTID:0001554","description":"Terpenoid molecules containing 10 consecutively linked isoprene units."},"ancestors":["Carbonyl compounds","Carotenoids","Chemical entities","Cyclic ketones","Cyclohexenones","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Tetraterpenoids","Xanthophylls"],"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 xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.","substituents":["Xanthophyll","Cyclohexenone","Cyclic ketone","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001410","name":"Xanthophylls","chemont_id":"CHEMONTID:0001410","description":"Carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001277","name":"Carotenoids","chemont_id":"CHEMONTID:0001277","description":"Organic compounds formed by eight consecutive isoprene fragments. Carotenoids are a subgroup of tetraterpenes, and are subdivided in two categories: Carotenes and Xanthophylls."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"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 homomonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:3362","annotations":["carotenone"]},{"source":"KEGG","source_id":"C08583","annotations":["C40 isoprenoids (tetraterpenes)","Carotenoids"]},{"source":"LIPID MAPS","source_id":"LMPR01070264","annotations":["C40 isoprenoids (tetraterpenes)"]}],"predicted_chebi_terms":["cyclohexenones (CHEBI:48953)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","xanthophyll (CHEBI:27325)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","tetraterpenoid (CHEBI:26935)","carotenoid (CHEBI:23044)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C40 isoprenoids (tetraterpenes) (PR0107)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Carotenoids (C40, β-β)"],"pathway_results":["Terpenoids"],"superclass_results":["Carotenoids (C40)"]}}