{"id":13649,"npaid":"NPA013649","original_name":"Myxol (II)","mol_formula":"C40H56O3","mol_weight":"584.8850","exact_mass":"584.4229","inchikey":"JJPMVSRTRMLHST-BZLQNNQZSA-N","smiles":"CC1=C(C(CC(C1)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)O)/C)/C","cluster_id":4968,"node_id":24,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H56O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-37-35(6)28-36(41)29-39(37,7)8/h11-27,36,38,41-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+/t36?,38-/m1/s1","m_plus_h":"585.4302","m_plus_na":"607.4121","origin_reference":{"doi":"10.1016/s0031-9422(00)85703-9","pmid":null,"authors":"Francis, G.W.; Hertzberg, S.; Andersen, K.; Liaaen-Jensen, S.","title":"New carotenoid glycosides from oscillatoria limosa","journal":"Phytochemistry","year":1970,"volume":"9","issue":"3","pages":"629-635"},"origin_organism":{"id":4682,"type":"Bacterium","genus":"Oscillatoria","species":"limosa","taxon":{"id":481,"name":"Oscillatoria","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1158,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0031-9422(00)85703-9","structure_smiles":"CC1=C(C(CC(C1)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)O)/C)/C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005435836%3%Dereplicator&Identification&-&Plectaniaxanthin;_1',2'-Dihydroxy-1',2'-"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000205531%3%Massbank:CA000084&Myxol"},{"external_db_name":"npmrd","external_db_code":"NP0208100"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=JJPMVSRTRMLHST-BZLQNNQZSA-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\\C=C(/C)\\C=C\\[C@@H](O)C(C)(C)O)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)CC(O)CC1(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=JJPMVSRTRMLHST-BZLQNNQZSA-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":["Alcohols and polyols","Carotenoids","Chemical entities","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols","Tertiary 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","Fatty alcohol","Fatty acyl","Tertiary alcohol","Secondary alcohol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","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/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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/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":["aliphatic alcohol (CHEBI:2571)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic molecule (CHEBI:72695)","xanthophyll (CHEBI:27325)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)","tetraterpenoid (CHEBI:26935)","carotenoid (CHEBI:23044)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","C40 isoprenoids (tetraterpenes) (PR0107)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Carotenoids (C40, β-Ψ)"],"pathway_results":["Terpenoids"],"superclass_results":["Carotenoids (C40)"]}}