{"id":15972,"npaid":"NPA015972","original_name":"Salinixanthin","mol_formula":"C61H92O9","mol_weight":"969.3980","exact_mass":"968.6741","inchikey":"BUNXUZXQWPTVHM-XGQIOHMRSA-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)/C=C/C=C(\\C)/C=C/[C@@H](C(C)(C)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)/C)/C","cluster_id":1825,"node_id":24,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3/b23-22+,30-24+,31-25+,33-26+,39-37+,40-38+,45-28+,46-29+,47-32+,48-34+,49-35+/t53-,54-,56-,57+,58-,59+/m0/s1","m_plus_h":"969.6814","m_plus_na":"991.6633","origin_reference":{"doi":"10.1021/np020125c","pmid":12350161,"authors":"Lutnaes, Bjart Frode; Oren, Aharon; Liaaen-Jensen, Synnove","title":"New C40-carotenoid acyl glycoside as principal carotenoid in Salinibacter ruber, an extremely halophilic eubacterium","journal":"Journal of Natural Products","year":2002,"volume":"65","issue":"9","pages":"1340-1343"},"origin_organism":{"id":5067,"type":"Bacterium","genus":"Salinibacter","species":"ruber","taxon":{"id":555,"name":"Salinibacter","rank":"genus","taxon_db":"lpsn","external_id":"516537","ncbi_id":146918,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":551,"name":"Rhodothermaeota","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1853220},{"id":552,"name":"Rhodothermia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1853222},{"id":553,"name":"Rhodothermales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1853224},{"id":554,"name":"Salinibacteraceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1853225}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np020125c","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)/C=C/C=C(\\C)/C=C/[C@@H](C(C)(C)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)/C)/C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004349"}],"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":"[H]/C(=C(/[H])\\C(\\[H])=C(/C)\\C(\\[H])=C(/[H])\\C(\\[H])=C(/C)\\C(\\[H])=C(/[H])C1=C(C)C(=O)CCC1(C)C)/C(/[H])=C(\\C)/C(/[H])=C(\\[H])/C(/[H])=C(\\C)/C(/[H])=C(\\[H])/C(/[H])=C(\\C)/C(/[H])=C(\\[H])[C@]([H])(O)C(C)(C)O[C@@]1([H])O[C@@]([H])(COC(=O)CCCCCCCCCCCC(C)C)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])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=BUNXUZXQWPTVHM-XGQIOHMRSA-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":["Acetals","Alcohols and polyols","Alkyl glycosides","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Carotenoids","Chemical entities","Cyclic ketones","Cyclohexenones","Ethers","Fatty Acyls","Fatty acid esters","Fatty acyl glycosides","Fatty acyl glycosides of mono- and disaccharides","Fatty alcohols","Glycosyl compounds","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Polyols","Prenol lipids","Saccharolipids","Secondary alcohols","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","Saccharolipid","Fatty acyl glycoside","Fatty acyl glycoside of mono- or disaccharide","Alkyl glycoside","Glycosyl compound","O-glycosyl compound","Fatty alcohol","Fatty acid ester","Cyclohexenone","Oxane","Fatty acyl","Monosaccharide","Secondary alcohol","Cyclic ketone","Carboxylic acid ester","Ketone","Polyol","Organoheterocyclic compound","Carboxylic acid derivative","Acetal","Oxacycle","Monocarboxylic acid or derivatives","Organooxygen compound","Organic oxygen compound","Organic oxide","Alcohol","Hydrocarbon derivative","Carbonyl group","Aliphatic heteromonocyclic 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/C0003918","name":"Saccharolipids","chemont_id":"CHEMONTID:0003918","description":"Compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003861","name":"Fatty acyl glycosides of mono- and disaccharides","chemont_id":"CHEMONTID:0003861","description":"Compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002125","name":"Alkyl glycosides","chemont_id":"CHEMONTID:0002125","description":"Lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},{"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/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["lipopolysaccharide (CHEBI:16412)","lipid (CHEBI:18059)","glycoside (CHEBI:24400)","O-acyl carbohydrate (CHEBI:52782)","aliphatic alcohol (CHEBI:2571)","cyclohexenones (CHEBI:48953)","fatty acid ester (CHEBI:35748)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","acetal (CHEBI:59769)","polyol (CHEBI:26191)","carbonyl compound (CHEBI:36586)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","xanthophyll (CHEBI:27325)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","fatty acid derivative (CHEBI:61697)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","ether lipid (CHEBI:64611)","tetraterpenoid (CHEBI:26935)","carotenoid (CHEBI:23044)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Saccharolipids (SL)","Fatty acyl glycosides of mono- and disaccharides (FA1301)","Fatty acyl glycosides (FA13)","Fatty alcohols (FA05)","Fatty esters (FA07)","C40 isoprenoids (tetraterpenes) (PR0107)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":true,"class_results":["Carotenoids (C40, β-Ψ)"],"pathway_results":["Terpenoids"],"superclass_results":["Carotenoids (C40)"]}}