{"id":4765,"npaid":"NPA004765","original_name":"Sarcinaxanthin","mol_formula":"C50H72O2","mol_weight":"705.1240","exact_mass":"704.5532","inchikey":"XFXHBQLETDDGGF-XUYZKQIISA-N","smiles":"C/C(=C\\C[C@@H]1C([C@@H](C(=C)CC1)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]2C([C@H](CCC2=C)C/C=C(/CO)\\C)(C)C)\\C)\\C)/C)/C)(C)C)/CO","cluster_id":1103,"node_id":24,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-26,33-34,45-48,51-52H,7-8,27-32,35-36H2,1-6,9-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+/t45-,46-,47+,48+/m0/s1","m_plus_h":"705.5605","m_plus_na":"727.5424","origin_reference":{"doi":"10.3891/acta.chem.scand.31b-0215","pmid":855546,"authors":"Hertzberg, S; Liaaen-jensen, S","title":"Bacterial carotenoids. LIII. C50-carotenoids. 19. Absolute configuration of sarcinaxanthin and sarcinaxanthin mono-β-d-glucoside. Isolation of sarcinaxanthin diglycoside","journal":"Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry","year":1977,"volume":"B31","issue":"3","pages":"215-218"},"origin_organism":{"id":2605,"type":"Bacterium","genus":"Sarcina","species":"lutea","taxon":{"id":410,"name":"Sarcina","rank":"genus","taxon_db":"lpsn","external_id":"516554","ncbi_id":1266,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":406,"name":"Clostridia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":186801},{"id":407,"name":"Eubacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":186802},{"id":408,"name":"Clostridiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":31979}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3891/acta.chem.scand.31b-0215","structure_smiles":"C/C(=C\\C[C@@H]1C([C@@H](C(=C)CC1)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]2C([C@H](CCC2=C)C/C=C(/CO)\\C)(C)C)\\C)\\C)/C)/C)(C)C)/CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000205570%3%Massbank:CA000128&Sarcinaxanthin"},{"external_db_name":"npmrd","external_db_code":"NP0023004"}],"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(CO)=C/C[C@H]1CCC(=C)[C@@H](\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\[C@@H]2C(=C)CC[C@H](C\\C=C(/C)CO)C2(C)C)C1(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=XFXHBQLETDDGGF-XUYZKQIISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"ancestors":["Alcohols and polyols","Chemical entities","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Primary alcohols","Triterpenoids"],"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 triterpenoids. These are terpene molecules containing six isoprene units.","substituents":["Triterpenoid","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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":[],"predicted_chebi_terms":["primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C30 isoprenoids (triterpenes) (PR0106)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Carotenoids (C50, γ-γ)"],"pathway_results":["Terpenoids"],"superclass_results":["Carotenoids (C50)"]}}