{"id":26,"npaid":"NPA000026","original_name":"Rhodobacterioxanthin","mol_formula":"C42H58O3","mol_weight":"610.9230","exact_mass":"610.4386","inchikey":"ZPYRTVUAMSRSOX-YHCBAUBSSA-N","smiles":"C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/CC(C)(C)OC)\\C=O)\\C)\\C)/C=C/CC(C)(C)OC","cluster_id":25,"node_id":24,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C42H58O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-31,34H,32-33H2,1-11H3/b13-12+,21-14+,23-15+,24-16+,28-18+,29-19+,31-17+,35-20+,36-22+,37-27+,38-25+,39-26+,40-30+","m_plus_h":"611.4459","m_plus_na":"633.4278","origin_reference":{"doi":"10.1248/cpb.45.1225","pmid":null,"authors":"MAOKA, Takashi; MOCHIDA, Kooichi; OKUDA, Yoko; ITO, Yoshihiro; FUJIWARA, Yasuhiro","title":"A Novel Purple Carotenoid, Rhodobacterioxanthin, from Rhodobacter capsulatus","journal":"Chemical and Pharmaceutical Bulletin","year":1997,"volume":"45","issue":"7","pages":"1225-1227"},"origin_organism":{"id":26,"type":"Bacterium","genus":"Rhodobacter","species":"capsulatus","taxon":{"id":45,"name":"Rhodobacter","rank":"genus","taxon_db":"lpsn","external_id":"517107","ncbi_id":1060,"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":3,"name":"Alphaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28211},{"id":38,"name":"Rhodobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":204455},{"id":39,"name":"Rhodobacteraceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":31989}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/cpb.45.1225","structure_smiles":"C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/CC(C)(C)OC)\\C=O)\\C)\\C)/C=C/CC(C)(C)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0152426"}],"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":"COC(C)(C)C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(\\C=O)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/CC(C)(C)OC","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=ZPYRTVUAMSRSOX-YHCBAUBSSA-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":["Aldehydes","Alpha,beta-unsaturated aldehydes","Alpha,beta-unsaturated carbonyl compounds","Carbonyl compounds","Carotenoids","Chemical entities","Dialkyl ethers","Enals","Ethers","Fatty Acyls","Fatty aldehydes","Hydrocarbon derivatives","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","Fatty aldehyde","Fatty acyl","Enal","Alpha,beta-unsaturated aldehyde","Ether","Dialkyl ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aldehyde","Aliphatic acyclic 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/C0000298","name":"Fatty aldehydes","chemont_id":"CHEMONTID:0000298","description":"Long chain aldehydes with a chain of at least 12 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002436","name":"Enals","chemont_id":"CHEMONTID:0002436","description":"An alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["fatty aldehyde (CHEBI:35746)","enal (CHEBI:51688)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","xanthophyll (CHEBI:27325)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated aldehyde (CHEBI:51718)","ether lipid (CHEBI:64611)","tetraterpenoid (CHEBI:26935)","carotenoid (CHEBI:23044)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty aldehydes (FA06)","C40 isoprenoids (tetraterpenes) (PR0107)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Carotenoids (C40, Ψ-Ψ)"],"pathway_results":["Terpenoids"],"superclass_results":["Carotenoids (C40)"]}}